Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_methanol.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-59075.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= 59077. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01062 SCF Done: E(RM062X) = -1794.88221291 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97243 -25.28161 -25.27018 -19.64731 -14.85496 Alpha occ. eigenvalues -- -14.79189 -14.78416 -14.77490 -14.75736 -10.64732 Alpha occ. eigenvalues -- -10.64322 -10.63702 -10.63567 -10.61939 -10.60507 Alpha occ. eigenvalues -- -10.60223 -10.60214 -10.60159 -10.59702 -10.59444 Alpha occ. eigenvalues -- -10.58735 -10.58242 -10.58083 -10.57982 -10.57930 Alpha occ. eigenvalues -- -10.57344 -10.57229 -10.57067 -10.56955 -10.56807 Alpha occ. eigenvalues -- -10.54517 -8.31865 -6.23834 -6.23609 -6.23428 Alpha occ. eigenvalues -- -1.37707 -1.37143 -1.20462 -1.16589 -1.09611 Alpha occ. eigenvalues -- -1.02622 -1.01759 -0.98834 -0.98741 -0.95239 Alpha occ. eigenvalues -- -0.92978 -0.90993 -0.90140 -0.87696 -0.86575 Alpha occ. eigenvalues -- -0.85874 -0.83927 -0.82593 -0.76801 -0.74824 Alpha occ. eigenvalues -- -0.73207 -0.72526 -0.71483 -0.71288 -0.69402 Alpha occ. eigenvalues -- -0.68140 -0.67334 -0.64308 -0.64042 -0.62833 Alpha occ. eigenvalues -- -0.62152 -0.61846 -0.60275 -0.59636 -0.58280 Alpha occ. eigenvalues -- -0.57641 -0.56826 -0.56402 -0.55273 -0.54325 Alpha occ. eigenvalues -- -0.53640 -0.53358 -0.52940 -0.52295 -0.51644 Alpha occ. eigenvalues -- -0.50849 -0.50602 -0.50367 -0.49502 -0.49239 Alpha occ. eigenvalues -- -0.48577 -0.47828 -0.47358 -0.47003 -0.46444 Alpha occ. eigenvalues -- -0.45280 -0.45073 -0.44438 -0.43831 -0.43313 Alpha occ. eigenvalues -- -0.42969 -0.42423 -0.42185 -0.41200 -0.40866 Alpha occ. eigenvalues -- -0.40677 -0.40278 -0.37416 -0.35762 -0.35685 Alpha occ. eigenvalues -- -0.35405 -0.34979 -0.34419 -0.32734 -0.32265 Alpha occ. eigenvalues -- -0.31999 -0.29973 -0.28336 Alpha virt. eigenvalues -- -0.03442 0.00073 0.00946 0.01762 0.02975 Alpha virt. eigenvalues -- 0.04807 0.05033 0.07515 0.07721 0.09763 Alpha virt. eigenvalues -- 0.11841 0.12672 0.13594 0.14271 0.14690 Alpha virt. eigenvalues -- 0.15675 0.16478 0.16972 0.17367 0.17897 Alpha virt. eigenvalues -- 0.18911 0.19096 0.19694 0.19977 0.20728 Alpha virt. eigenvalues -- 0.21023 0.21238 0.21822 0.22078 0.22354 Alpha virt. eigenvalues -- 0.22659 0.23270 0.23899 0.24468 0.25259 Alpha virt. eigenvalues -- 0.26255 0.26686 0.27030 0.27883 0.28578 Alpha virt. eigenvalues -- 0.28733 0.29732 0.30496 0.30941 0.32312 Alpha virt. eigenvalues -- 0.32689 0.33553 0.34061 0.34375 0.35852 Alpha virt. eigenvalues -- 0.36580 0.36826 0.38055 0.38909 0.40280 Alpha virt. eigenvalues -- 0.40768 0.42703 0.43145 0.43912 0.44580 Alpha virt. eigenvalues -- 0.47752 0.47990 0.48857 0.50468 0.51955 Alpha virt. eigenvalues -- 0.52990 0.53533 0.54034 0.54572 0.55425 Alpha virt. eigenvalues -- 0.55970 0.56872 0.57182 0.57291 0.57906 Alpha virt. eigenvalues -- 0.58329 0.59038 0.59183 0.60153 0.60726 Alpha virt. eigenvalues -- 0.60958 0.61654 0.61922 0.62379 0.62601 Alpha virt. eigenvalues -- 0.62809 0.63181 0.63306 0.63937 0.64223 Alpha virt. eigenvalues -- 0.64671 0.64990 0.65382 0.66282 0.66936 Alpha virt. eigenvalues -- 0.67892 0.68269 0.69495 0.69743 0.69978 Alpha virt. eigenvalues -- 0.70275 0.71090 0.71502 0.72564 0.73453 Alpha virt. eigenvalues -- 0.74366 0.74618 0.75045 0.76172 0.77207 Alpha virt. eigenvalues -- 0.77318 0.78146 0.78595 0.79932 0.81062 Alpha virt. eigenvalues -- 0.81383 0.81957 0.82547 0.82935 0.83329 Alpha virt. eigenvalues -- 0.83719 0.84069 0.84500 0.85123 0.85813 Alpha virt. eigenvalues -- 0.86590 0.86903 0.87086 0.87574 0.88407 Alpha virt. eigenvalues -- 0.88851 0.89107 0.89361 0.89981 0.90709 Alpha virt. eigenvalues -- 0.91297 0.91776 0.92277 0.92756 0.92819 Alpha virt. eigenvalues -- 0.93483 0.94134 0.94676 0.95367 0.96026 Alpha virt. eigenvalues -- 0.96795 0.97024 0.97947 0.98533 0.98782 Alpha virt. eigenvalues -- 0.99591 1.00473 1.00701 1.02221 1.03372 Alpha virt. eigenvalues -- 1.03976 1.05012 1.05762 1.06005 1.06531 Alpha virt. eigenvalues -- 1.07851 1.09615 1.10589 1.12308 1.13856 Alpha virt. eigenvalues -- 1.14670 1.15038 1.15284 1.16381 1.17387 Alpha virt. eigenvalues -- 1.17850 1.19591 1.20085 1.21372 1.21577 Alpha virt. eigenvalues -- 1.23139 1.23831 1.24975 1.25439 1.27103 Alpha virt. eigenvalues -- 1.28197 1.29069 1.29334 1.30763 1.31192 Alpha virt. eigenvalues -- 1.32144 1.33074 1.34377 1.35362 1.36526 Alpha virt. eigenvalues -- 1.37489 1.38026 1.39032 1.40015 1.40870 Alpha virt. eigenvalues -- 1.41575 1.41782 1.42535 1.43249 1.43579 Alpha virt. eigenvalues -- 1.43744 1.44134 1.44868 1.45197 1.46827 Alpha virt. eigenvalues -- 1.47343 1.47744 1.48837 1.50039 1.51238 Alpha virt. eigenvalues -- 1.51447 1.52578 1.54238 1.54811 1.55083 Alpha virt. eigenvalues -- 1.55882 1.56384 1.56880 1.58268 1.59281 Alpha virt. eigenvalues -- 1.59566 1.61698 1.63496 1.63813 1.66097 Alpha virt. eigenvalues -- 1.68286 1.70372 1.71169 1.71860 1.73300 Alpha virt. eigenvalues -- 1.73865 1.77331 1.79539 1.79736 1.80054 Alpha virt. eigenvalues -- 1.80595 1.81710 1.82049 1.83447 1.84240 Alpha virt. eigenvalues -- 1.84468 1.85083 1.86234 1.87236 1.87763 Alpha virt. eigenvalues -- 1.87964 1.89030 1.89542 1.90253 1.90494 Alpha virt. eigenvalues -- 1.91473 1.91831 1.92909 1.94399 1.95218 Alpha virt. eigenvalues -- 1.96409 1.96509 1.97040 1.97793 1.97911 Alpha virt. eigenvalues -- 1.98356 1.98701 1.99521 1.99881 2.00548 Alpha virt. eigenvalues -- 2.00916 2.00937 2.01813 2.02471 2.02985 Alpha virt. eigenvalues -- 2.04766 2.05371 2.05618 2.07017 2.08884 Alpha virt. eigenvalues -- 2.09351 2.09978 2.10709 2.11147 2.11707 Alpha virt. eigenvalues -- 2.13136 2.13803 2.14049 2.15062 2.15471 Alpha virt. eigenvalues -- 2.15794 2.17448 2.18500 2.19245 2.20170 Alpha virt. eigenvalues -- 2.20416 2.21734 2.24148 2.25703 2.26196 Alpha virt. eigenvalues -- 2.26408 2.27359 2.28292 2.29753 2.30286 Alpha virt. eigenvalues -- 2.30839 2.31397 2.31724 2.32517 2.33364 Alpha virt. eigenvalues -- 2.33963 2.35372 2.35599 2.36383 2.36730 Alpha virt. eigenvalues -- 2.37753 2.38259 2.38905 2.39711 2.40437 Alpha virt. eigenvalues -- 2.41961 2.42255 2.43112 2.43522 2.44158 Alpha virt. eigenvalues -- 2.44885 2.46052 2.46977 2.47098 2.48425 Alpha virt. eigenvalues -- 2.49966 2.51026 2.51708 2.51886 2.52604 Alpha virt. eigenvalues -- 2.53204 2.54053 2.54728 2.55369 2.56331 Alpha virt. eigenvalues -- 2.57768 2.58983 2.60055 2.60353 2.60701 Alpha virt. eigenvalues -- 2.61348 2.61909 2.64005 2.64833 2.65178 Alpha virt. eigenvalues -- 2.66146 2.66631 2.67230 2.67564 2.67711 Alpha virt. eigenvalues -- 2.68251 2.70677 2.71038 2.71621 2.72131 Alpha virt. eigenvalues -- 2.73916 2.75035 2.76430 2.77433 2.77871 Alpha virt. eigenvalues -- 2.79057 2.79280 2.81671 2.82983 2.84610 Alpha virt. eigenvalues -- 2.85208 2.85634 2.86368 2.87577 2.89119 Alpha virt. eigenvalues -- 2.90463 2.92225 2.92695 2.94068 2.95915 Alpha virt. eigenvalues -- 2.97392 2.98057 3.02939 3.04355 3.05411 Alpha virt. eigenvalues -- 3.07052 3.07969 3.09298 3.11622 3.14170 Alpha virt. eigenvalues -- 3.16927 3.17518 3.18656 3.19569 3.21365 Alpha virt. eigenvalues -- 3.22195 3.23858 3.26170 3.28627 3.31909 Alpha virt. eigenvalues -- 3.35172 3.36088 3.37487 3.38819 3.44753 Alpha virt. eigenvalues -- 3.45590 3.46771 3.47549 3.48941 3.50578 Alpha virt. eigenvalues -- 3.50739 3.56989 3.58189 3.78036 3.79103 Alpha virt. eigenvalues -- 3.82646 4.00253 4.04876 4.06652 4.07540 Alpha virt. eigenvalues -- 4.11129 4.12942 4.14281 4.16599 4.17075 Alpha virt. eigenvalues -- 4.19707 4.24004 4.26845 4.28088 4.32065 Alpha virt. eigenvalues -- 4.35010 4.39821 4.41694 4.43521 4.45154 Alpha virt. eigenvalues -- 4.46731 4.48499 4.54583 4.64536 4.65256 Alpha virt. eigenvalues -- 4.69859 4.76563 4.87950 4.91497 5.33526 Alpha virt. eigenvalues -- 5.77737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.269890 -0.000076 0.000000 -0.000311 -0.000010 -0.000003 2 F -0.000076 9.110365 0.000000 0.000019 -0.000033 -0.000001 3 F 0.000000 0.000000 9.102502 0.000000 -0.000000 -0.000000 4 O -0.000311 0.000019 0.000000 8.262891 -0.004107 0.002489 5 N -0.000010 -0.000033 -0.000000 -0.004107 6.771938 0.286790 6 N -0.000003 -0.000001 -0.000000 0.002489 0.286790 6.792043 7 N -0.000000 -0.000000 0.000000 -0.000086 -0.084519 -0.072024 8 N -0.087034 -0.000000 0.000000 -0.013799 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 0.000460 -0.127561 0.483852 11 C 0.000000 0.000019 -0.000002 0.001026 0.382257 -0.110403 12 C 0.001427 -0.006926 0.000000 -0.060111 0.238698 -0.053879 13 C 0.001435 0.003275 -0.000031 0.232603 -0.057115 -0.002767 14 C -0.057356 -0.008474 0.000000 -0.054164 0.004272 -0.000009 15 C 0.000203 -0.000058 -0.000000 -0.006269 -0.000105 0.000000 16 C 0.333101 0.000275 -0.000000 -0.008145 0.000080 -0.000041 17 C 0.319915 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080168 0.000000 0.000000 0.000429 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003907 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000227 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000015 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 0.000000 -0.000000 -0.000090 0.000000 0.000003 26 C -0.000198 -0.064176 0.003431 -0.055022 -0.005824 0.000023 27 C 0.000004 0.002699 -0.040299 -0.009348 0.000691 0.000022 28 C 0.000000 -0.000024 0.285007 0.000660 0.000003 0.000002 29 C 0.000000 0.002763 -0.044762 -0.000007 0.000020 0.000000 30 C -0.000001 -0.043857 0.003201 -0.000059 0.000002 0.000001 31 C -0.000029 0.279495 0.000139 0.002888 -0.001210 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005304 -0.047265 33 H -0.000000 -0.000143 -0.000001 0.000037 -0.043962 0.002911 34 H 0.000730 0.000002 -0.000000 0.289497 -0.001009 0.003832 35 H -0.001859 0.014725 -0.000000 0.003357 0.000008 -0.000001 36 H -0.027868 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000021 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000037 -0.000000 0.000000 0.000090 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000972 0.012563 -0.000072 0.000017 42 H -0.000000 -0.000018 -0.001141 0.000000 0.000000 0.000000 43 H 0.000000 -0.000218 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000119 0.013113 -0.000000 0.003194 -0.032633 0.002848 45 H -0.000973 0.000130 -0.000000 -0.002309 -0.035597 0.004705 46 H 0.000175 -0.000006 0.000000 0.011189 -0.000002 -0.000000 47 H 0.002634 -0.000001 0.000000 0.000198 0.000001 -0.000000 48 H -0.000239 0.000040 -0.000000 0.000032 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087034 -0.000000 -0.000000 0.000000 0.001427 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006926 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000086 -0.013799 -0.000000 0.000460 0.001026 -0.060111 5 N -0.084519 0.000000 0.000000 -0.127561 0.382257 0.238698 6 N -0.072024 -0.000056 -0.000000 0.483852 -0.110403 -0.053879 7 N 6.773294 0.000000 0.000000 0.457578 0.517083 0.005746 8 N 0.000000 6.971366 -0.000000 0.000000 -0.000004 -0.006390 9 N 0.000000 -0.000000 6.716527 -0.000000 -0.000000 0.000000 10 C 0.457578 0.000000 -0.000000 4.701772 -0.126889 0.008490 11 C 0.517083 -0.000004 -0.000000 -0.126889 4.691092 -0.036645 12 C 0.005746 -0.006390 0.000000 0.008490 -0.036645 5.046746 13 C 0.000052 -0.002455 -0.000000 0.000293 -0.005084 0.342569 14 C -0.000001 -0.064132 0.000000 0.000006 0.000160 -0.070899 15 C 0.000000 -0.004731 -0.000000 -0.000000 -0.000001 0.005178 16 C -0.000000 0.419375 0.000000 0.000001 -0.000010 -0.008056 17 C 0.000000 -0.111549 -0.000000 0.000000 0.000000 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35 H 0.000005 0.000771 0.000126 0.004640 -0.003223 -0.003221 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 -0.000002 42 H -0.004418 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508313 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.516790 -0.017949 -0.000010 -0.000001 -0.000006 45 H -0.000000 -0.017949 0.519137 -0.000009 -0.000003 -0.000002 46 H 0.000000 -0.000010 -0.000009 0.549647 -0.026120 -0.025289 47 H -0.000000 -0.000001 -0.000003 -0.026120 0.551291 -0.024967 48 H -0.000001 -0.000006 -0.000002 -0.025289 -0.024967 0.552013 Mulliken charges: 1 1 S 0.322281 2 F -0.302893 3 F -0.307055 4 O -0.609833 5 N -0.296306 6 N -0.293066 7 N -0.527748 8 N -0.525443 9 N -0.518102 10 C 0.190605 11 C 0.280134 12 C -0.098158 13 C 0.264207 14 C -0.146557 15 C -0.342097 16 C 0.059648 17 C -0.383054 18 C 0.248732 19 C 0.262146 20 C 0.068344 21 C -0.152752 22 C -0.111633 23 C 0.041386 24 C -0.108431 25 C -0.143703 26 C -0.039249 27 C -0.176306 28 C 0.345781 29 C -0.178158 30 C -0.169289 31 C 0.308170 32 H 0.163090 33 H 0.184003 34 H 0.359758 35 H 0.156014 36 H 0.206364 37 H 0.159366 38 H 0.174003 39 H 0.173099 40 H 0.164269 41 H 0.176717 42 H 0.171577 43 H 0.174436 44 H 0.178056 45 H 0.172843 46 H 0.143392 47 H 0.141285 48 H 0.140128 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322281 2 F -0.302893 3 F -0.307055 4 O -0.250076 5 N -0.296306 6 N -0.293066 7 N -0.527748 8 N -0.525443 9 N -0.518102 10 C 0.353695 11 C 0.464137 12 C 0.252741 13 C 0.264207 14 C 0.009457 15 C 0.082707 16 C 0.059648 17 C -0.176690 18 C 0.248732 19 C 0.262146 20 C 0.068344 21 C 0.006614 22 C 0.062370 23 C 0.041386 24 C 0.064668 25 C 0.020565 26 C -0.039249 27 C 0.000411 28 C 0.345781 29 C -0.006580 30 C 0.005147 31 C 0.308170 Electronic spatial extent (au): = 99874.4140 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8289 Y= 0.9590 Z= -3.0409 Tot= 11.2886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6904 YY= -187.1907 ZZ= -230.5830 XY= -89.5403 XZ= -81.4458 YZ= -6.1145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7977 YY= 18.2974 ZZ= -25.0950 XY= -89.5403 XZ= -81.4458 YZ= -6.1145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.9164 YYY= -4934.8658 ZZZ= -3870.9601 XYY= -934.4953 XXY= -1664.8931 XXZ= -1189.5443 XZZ= -922.0756 YZZ= -1552.3218 YYZ= -1175.2093 XYZ= -509.9003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4041.6964 YYYY= -90691.9250 ZZZZ= -58569.3529 XXXY= -2128.1072 XXXZ= -2678.0173 YYYX= -10984.7655 YYYZ= -26536.7103 ZZZX= -11675.4274 ZZZY= -23810.1459 XXYY= -16008.6880 XXZZ= -10651.9024 YYZZ= -21495.0248 XXYZ= -8332.3329 YYXZ= -4534.9970 ZZXY= -5015.3187 N-N= 3.128135557314D+03 E-N=-1.045635841563D+04 KE= 1.782471234200D+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 0.001029294 -0.000539832 0.000521562 2 9 0.001463943 -0.000456892 -0.000686988 3 9 0.003194783 -0.000836779 -0.001744301 4 8 0.003484622 0.000051987 0.000785266 5 7 0.001542611 0.002066895 -0.002161720 6 7 0.000630782 0.001540194 -0.001319466 7 7 0.003011094 0.000000310 0.001229058 8 7 0.002236403 0.000009937 -0.000522798 9 7 0.001130944 -0.000584664 0.000973015 10 6 0.002923223 0.000055679 0.001694792 11 6 -0.005788344 -0.002697670 -0.000065459 12 6 -0.003031300 -0.001028363 -0.000067557 13 6 -0.002250196 0.000648773 -0.000923181 14 6 -0.000039524 0.000459437 0.000144572 15 6 0.000172691 0.000231991 -0.000161772 16 6 -0.001986113 0.000507533 0.000307683 17 6 -0.000197877 -0.000037933 -0.000119884 18 6 -0.000401512 0.000323729 -0.000206126 19 6 -0.001567716 0.000874877 -0.001518481 20 6 -0.000380347 0.000042010 -0.000346334 21 6 -0.000924517 0.000605563 0.000900108 22 6 -0.000111197 -0.000114911 0.001607961 23 6 -0.000437976 0.000244031 -0.000339500 24 6 0.001761110 -0.000641219 -0.000718390 25 6 0.000523659 -0.000093502 -0.000369468 26 6 -0.000209908 0.000197748 0.000564568 27 6 0.000665468 0.000218662 -0.000433831 28 6 -0.003793457 0.000886296 0.002333812 29 6 0.000511840 -0.000106231 -0.000369931 30 6 -0.000214724 0.000067032 -0.000051801 31 6 -0.001047030 0.000315126 0.000500292 32 1 0.000417745 0.000018444 0.000254260 33 1 -0.000323155 0.000036303 0.000356499 34 1 -0.001559345 -0.001463502 0.000574105 35 1 0.000354417 -0.000370635 0.000145367 36 1 -0.000474207 0.000193697 0.000127880 37 1 0.000206725 -0.000365440 0.000201858 38 1 -0.000575262 0.000234080 -0.000124894 39 1 -0.000115373 0.000031583 -0.000497621 40 1 0.000408769 -0.000301298 0.000105367 41 1 -0.000059164 -0.000220181 -0.000506093 42 1 -0.000405182 0.000175895 -0.000068415 43 1 0.000224220 0.000021504 -0.000238519 44 1 0.000521018 -0.000255228 0.000532266 45 1 -0.000471433 0.000186355 -0.000301186 46 1 -0.000029984 -0.000428168 0.000063356 47 1 0.000207035 0.000343630 0.000018927 48 1 -0.000227552 -0.000046856 -0.000078858 ------------------------------------------------------------------- Cartesian Forces: Max 0.005788344 RMS 0.001140047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004912525 RMS 0.000716808 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=-7.89231611D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05527147 RMS(Int)= 0.00067864 Iteration 2 RMS(Cart)= 0.00112919 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00058 0.00000 -0.00186 -0.00186 3.28251 R2 3.24715 -0.00080 0.00000 -0.00251 -0.00251 3.24463 R3 2.56137 -0.00166 0.00000 -0.00308 -0.00308 2.55829 R4 2.53040 0.00372 0.00000 0.00646 0.00646 2.53686 R5 2.64808 0.00257 0.00000 0.00566 0.00566 2.65374 R6 1.83620 0.00114 0.00000 0.00215 0.00215 1.83835 R7 2.54677 0.00173 0.00000 0.00277 0.00277 2.54954 R8 2.54838 -0.00296 0.00000 -0.00556 -0.00557 2.54281 R9 2.73072 0.00262 0.00000 0.00671 0.00671 2.73744 R10 2.49255 0.00033 0.00000 0.00056 0.00056 2.49311 R11 2.56889 0.00019 0.00000 0.00072 0.00072 2.56961 R12 2.48717 0.00491 0.00000 0.00797 0.00796 2.49513 R13 2.45624 0.00095 0.00000 0.00148 0.00148 2.45772 R14 2.60958 0.00046 0.00000 0.00103 0.00103 2.61061 R15 2.18690 0.00160 0.00000 0.00123 0.00123 2.18813 R16 2.04124 0.00049 0.00000 0.00136 0.00136 2.04260 R17 2.04424 -0.00006 0.00000 -0.00016 -0.00016 2.04408 R18 2.93031 0.00001 0.00000 0.00002 0.00002 2.93033 R19 2.06368 -0.00068 0.00000 -0.00195 -0.00195 2.06173 R20 2.06341 -0.00029 0.00000 -0.00085 -0.00085 2.06256 R21 2.94875 -0.00076 0.00000 -0.00284 -0.00284 2.94591 R22 2.88004 0.00077 0.00000 0.00255 0.00255 2.88259 R23 2.89983 0.00000 0.00000 0.00001 0.00001 2.89984 R24 2.84662 -0.00013 0.00000 -0.00041 -0.00041 2.84621 R25 2.06687 -0.00052 0.00000 -0.00151 -0.00151 2.06536 R26 2.06269 0.00021 0.00000 0.00061 0.00061 2.06330 R27 2.06442 -0.00036 0.00000 -0.00103 -0.00103 2.06339 R28 2.06431 0.00006 0.00000 0.00017 0.00017 2.06448 R29 2.58263 0.00034 0.00000 0.00064 0.00064 2.58327 R30 2.04001 0.00031 0.00000 0.00087 0.00087 2.04087 R31 2.78595 -0.00011 0.00000 -0.00032 -0.00032 2.78563 R32 2.71915 -0.00075 0.00000 -0.00189 -0.00189 2.71727 R33 2.64534 0.00118 0.00000 0.00260 0.00260 2.64794 R34 2.64421 0.00137 0.00000 0.00297 0.00297 2.64719 R35 2.61858 -0.00008 0.00000 -0.00016 -0.00016 2.61842 R36 2.05058 -0.00024 0.00000 -0.00068 -0.00068 2.04990 R37 2.64404 0.00110 0.00000 0.00242 0.00242 2.64646 R38 2.04880 -0.00003 0.00000 -0.00007 -0.00007 2.04873 R39 2.64235 0.00089 0.00000 0.00192 0.00192 2.64427 R40 2.62084 -0.00027 0.00000 -0.00057 -0.00057 2.62027 R41 2.04888 0.00006 0.00000 0.00017 0.00017 2.04906 R42 2.04824 -0.00004 0.00000 -0.00011 -0.00011 2.04813 R43 2.63417 0.00068 0.00000 0.00148 0.00148 2.63565 R44 2.63547 0.00009 0.00000 0.00024 0.00024 2.63571 R45 2.62089 -0.00019 0.00000 -0.00042 -0.00042 2.62048 R46 2.04543 -0.00011 0.00000 -0.00031 -0.00031 2.04512 R47 2.61927 -0.00010 0.00000 -0.00024 -0.00024 2.61903 R48 2.62887 -0.00017 0.00000 -0.00039 -0.00039 2.62848 R49 2.04710 0.00008 0.00000 0.00024 0.00024 2.04734 R50 2.61612 0.00037 0.00000 0.00078 0.00078 2.61690 R51 2.04792 -0.00007 0.00000 -0.00021 -0.00021 2.04772 A1 1.56061 0.00034 0.00000 0.00084 0.00085 1.56145 A2 1.87819 -0.00144 0.00000 -0.00894 -0.00894 1.86925 A3 1.91363 -0.00045 0.00000 -0.00259 -0.00259 1.91104 A4 2.10013 0.00174 0.00000 0.00750 0.00750 2.10763 A5 2.26594 -0.00129 0.00000 -0.00464 -0.00464 2.26130 A6 1.78702 0.00237 0.00000 0.00877 0.00877 1.79580 A7 1.78578 0.00100 0.00000 0.00593 0.00593 1.79171 A8 1.95630 -0.00102 0.00000 -0.00355 -0.00354 1.95276 A9 2.01069 -0.00245 0.00000 -0.01014 -0.01014 2.00055 A10 2.12276 0.00121 0.00000 0.00495 0.00495 2.12771 A11 2.14972 0.00124 0.00000 0.00519 0.00519 2.15490 A12 1.92757 -0.00047 0.00000 -0.00192 -0.00193 1.92564 A13 2.14218 -0.00009 0.00000 -0.00107 -0.00107 2.14111 A14 2.21343 0.00056 0.00000 0.00297 0.00297 2.21641 A15 1.94354 -0.00074 0.00000 -0.00288 -0.00289 1.94065 A16 1.91151 -0.00022 0.00000 -0.00429 -0.00428 1.90723 A17 1.85349 0.00072 0.00000 0.00708 0.00708 1.86057 A18 1.92741 0.00060 0.00000 0.00243 0.00242 1.92983 A19 1.92005 -0.00001 0.00000 0.00100 0.00100 1.92105 A20 1.90620 -0.00035 0.00000 -0.00328 -0.00328 1.90292 A21 1.91853 0.00003 0.00000 -0.00306 -0.00311 1.91543 A22 1.92935 -0.00052 0.00000 -0.00616 -0.00621 1.92314 A23 1.86258 0.00044 0.00000 0.00749 0.00750 1.87008 A24 1.92410 -0.00036 0.00000 -0.00529 -0.00532 1.91878 A25 1.90200 -0.00012 0.00000 0.00163 0.00164 1.90364 A26 1.92619 0.00055 0.00000 0.00589 0.00590 1.93209 A27 1.93463 0.00052 0.00000 0.00168 0.00167 1.93630 A28 1.92944 -0.00129 0.00000 -0.00965 -0.00965 1.91979 A29 1.88784 0.00036 0.00000 0.00408 0.00409 1.89193 A30 1.91100 0.00054 0.00000 0.00152 0.00151 1.91251 A31 1.91178 -0.00044 0.00000 -0.00020 -0.00021 1.91157 A32 1.88838 0.00029 0.00000 0.00267 0.00268 1.89106 A33 1.91253 0.00044 0.00000 0.00357 0.00357 1.91610 A34 1.92825 -0.00042 0.00000 -0.00376 -0.00376 1.92450 A35 1.92766 0.00011 0.00000 0.00101 0.00101 1.92866 A36 1.90251 -0.00010 0.00000 -0.00135 -0.00135 1.90116 A37 1.89699 -0.00002 0.00000 0.00218 0.00217 1.89916 A38 1.89539 -0.00001 0.00000 -0.00164 -0.00164 1.89375 A39 1.98712 0.00037 0.00000 0.00164 0.00163 1.98875 A40 2.12727 0.00097 0.00000 0.00385 0.00383 2.13111 A41 2.16861 -0.00133 0.00000 -0.00530 -0.00532 2.16329 A42 1.92652 -0.00020 0.00000 -0.00115 -0.00115 1.92536 A43 2.11383 -0.00031 0.00000 -0.00196 -0.00196 2.11187 A44 2.24248 0.00052 0.00000 0.00323 0.00322 2.24570 A45 1.99416 0.00052 0.00000 0.00222 0.00222 1.99639 A46 2.08438 -0.00021 0.00000 -0.00089 -0.00090 2.08349 A47 2.20452 -0.00031 0.00000 -0.00129 -0.00129 2.20323 A48 2.11273 -0.00038 0.00000 -0.00160 -0.00160 2.11113 A49 2.09032 -0.00011 0.00000 -0.00053 -0.00053 2.08979 A50 2.08013 0.00050 0.00000 0.00213 0.00213 2.08226 A51 2.10617 -0.00035 0.00000 -0.00134 -0.00135 2.10482 A52 2.09520 0.00052 0.00000 0.00287 0.00287 2.09807 A53 2.08160 -0.00017 0.00000 -0.00145 -0.00146 2.08015 A54 2.08888 -0.00058 0.00000 -0.00242 -0.00242 2.08647 A55 2.10596 -0.00036 0.00000 -0.00280 -0.00281 2.10316 A56 2.08829 0.00094 0.00000 0.00523 0.00523 2.09352 A57 2.09159 -0.00044 0.00000 -0.00182 -0.00182 2.08978 A58 2.09516 -0.00083 0.00000 -0.00338 -0.00338 2.09178 A59 2.09642 0.00127 0.00000 0.00520 0.00520 2.10162 A60 2.09064 -0.00089 0.00000 -0.00390 -0.00390 2.08674 A61 2.08812 0.00096 0.00000 0.00516 0.00516 2.09327 A62 2.10442 -0.00007 0.00000 -0.00126 -0.00126 2.10316 A63 2.10404 0.00005 0.00000 0.00035 0.00035 2.10439 A64 2.07975 0.00049 0.00000 0.00305 0.00305 2.08281 A65 2.09937 -0.00055 0.00000 -0.00341 -0.00341 2.09596 A66 2.10405 0.00083 0.00000 0.00329 0.00329 2.10734 A67 2.13002 -0.00017 0.00000 -0.00070 -0.00070 2.12932 A68 2.04840 -0.00066 0.00000 -0.00244 -0.00244 2.04596 A69 2.08858 0.00005 0.00000 0.00025 0.00025 2.08882 A70 2.09148 0.00037 0.00000 0.00237 0.00236 2.09384 A71 2.10304 -0.00042 0.00000 -0.00253 -0.00254 2.10050 A72 2.07210 -0.00067 0.00000 -0.00264 -0.00264 2.06947 A73 2.07311 0.00016 0.00000 0.00070 0.00069 2.07381 A74 2.13796 0.00051 0.00000 0.00194 0.00194 2.13991 A75 2.06519 -0.00035 0.00000 -0.00171 -0.00171 2.06348 A76 2.09184 0.00062 0.00000 0.00362 0.00362 2.09546 A77 2.12615 -0.00027 0.00000 -0.00191 -0.00191 2.12424 A78 2.07831 0.00003 0.00000 0.00014 0.00014 2.07845 A79 2.12669 -0.00034 0.00000 -0.00209 -0.00209 2.12460 A80 2.07819 0.00031 0.00000 0.00195 0.00195 2.08014 A81 2.08081 -0.00053 0.00000 -0.00219 -0.00219 2.07861 A82 2.05438 0.00011 0.00000 0.00036 0.00035 2.05473 A83 2.14793 0.00043 0.00000 0.00182 0.00182 2.14975 A84 3.13963 0.00012 0.00000 0.00711 0.00711 3.14674 A85 3.14433 -0.00013 0.00000 -0.00773 -0.00773 3.13661 D1 -0.00163 -0.00001 0.00000 -0.00189 -0.00190 -0.00353 D2 3.12019 0.00011 0.00000 0.00844 0.00847 3.12866 D3 0.00778 0.00001 0.00000 0.00101 0.00101 0.00880 D4 -3.10728 -0.00009 0.00000 -0.00327 -0.00326 -3.11054 D5 1.10569 0.00071 0.00000 0.05173 0.05174 1.15743 D6 -1.02236 0.00148 0.00000 0.06449 0.06447 -0.95788 D7 -3.11739 0.00084 0.00000 0.05631 0.05631 -3.06107 D8 0.01017 -0.00004 0.00000 -0.00280 -0.00281 0.00737 D9 3.07070 -0.00008 0.00000 0.00004 0.00004 3.07074 D10 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-0.00141 0.00997 D29 3.13769 0.00003 0.00000 0.00099 0.00099 3.13868 D30 0.89196 0.00090 0.00000 0.07264 0.07264 0.96460 D31 3.02314 0.00005 0.00000 0.05940 0.05940 3.08254 D32 -1.14358 0.00042 0.00000 0.06441 0.06441 -1.07917 D33 3.01967 0.00053 0.00000 0.06690 0.06689 3.08656 D34 -1.13234 -0.00033 0.00000 0.05366 0.05366 -1.07868 D35 0.98412 0.00005 0.00000 0.05867 0.05867 1.04279 D36 -1.15813 0.00047 0.00000 0.06502 0.06502 -1.09311 D37 0.97304 -0.00038 0.00000 0.05178 0.05179 1.02483 D38 3.08951 -0.00001 0.00000 0.05679 0.05679 -3.13689 D39 -0.98940 -0.00048 0.00000 -0.02340 -0.02338 -1.01278 D40 1.13300 -0.00032 0.00000 -0.02689 -0.02687 1.10613 D41 -3.08559 -0.00048 0.00000 -0.02674 -0.02673 -3.11232 D42 -3.11417 0.00006 0.00000 -0.01191 -0.01193 -3.12610 D43 -0.99177 0.00022 0.00000 -0.01540 -0.01541 -1.00718 D44 1.07283 0.00005 0.00000 -0.01525 -0.01527 1.05756 D45 1.06702 0.00009 0.00000 -0.01432 -0.01432 1.05270 D46 -3.09376 0.00025 0.00000 -0.01781 -0.01781 -3.11157 D47 -1.02916 0.00008 0.00000 -0.01766 -0.01767 -1.04683 D48 -0.04061 0.00007 0.00000 0.02711 0.02712 -0.01349 D49 -3.14056 0.00002 0.00000 0.02274 0.02275 -3.11781 D50 2.03032 0.00029 0.00000 0.02851 0.02851 2.05883 D51 -1.06963 0.00024 0.00000 0.02415 0.02414 -1.04549 D52 -2.13768 0.00012 0.00000 0.02670 0.02670 -2.11098 D53 1.04556 0.00006 0.00000 0.02234 0.02233 1.06788 D54 1.00714 -0.00030 0.00000 0.00356 0.00356 1.01070 D55 3.10364 -0.00041 0.00000 0.00181 0.00180 3.10544 D56 -1.08216 -0.00062 0.00000 -0.00202 -0.00202 -1.08419 D57 -1.12605 0.00061 0.00000 0.01356 0.01357 -1.11248 D58 0.97045 0.00051 0.00000 0.01181 0.01181 0.98226 D59 3.06784 0.00029 0.00000 0.00798 0.00798 3.07582 D60 3.08899 0.00019 0.00000 0.00953 0.00953 3.09852 D61 -1.09770 0.00009 0.00000 0.00778 0.00777 -1.08992 D62 0.99969 -0.00013 0.00000 0.00395 0.00395 1.00363 D63 2.36727 -0.00000 0.00000 0.01865 0.01865 2.38591 D64 -0.79620 0.00016 0.00000 0.03017 0.03016 -0.76604 D65 -1.77963 0.00017 0.00000 0.01542 0.01543 -1.76420 D66 1.34009 0.00032 0.00000 0.02694 0.02694 1.36703 D67 0.30300 0.00012 0.00000 0.01763 0.01764 0.32064 D68 -2.86047 0.00028 0.00000 0.02916 0.02915 -2.83131 D69 -0.01238 -0.00001 0.00000 -0.00004 -0.00004 -0.01242 D70 -3.13746 -0.00005 0.00000 -0.00264 -0.00264 -3.14010 D71 3.10020 0.00008 0.00000 0.00453 0.00454 3.10474 D72 -0.02487 0.00005 0.00000 0.00193 0.00194 -0.02294 D73 2.84636 0.00001 0.00000 0.00187 0.00188 2.84823 D74 -0.29833 0.00004 0.00000 0.00325 0.00325 -0.29507 D75 -0.31252 0.00006 0.00000 0.00462 0.00462 -0.30790 D76 2.82598 0.00008 0.00000 0.00600 0.00600 2.83198 D77 3.12487 0.00004 0.00000 0.00212 0.00212 3.12699 D78 -0.03929 0.00013 0.00000 0.00593 0.00593 -0.03336 D79 -0.01365 0.00002 0.00000 0.00075 0.00075 -0.01290 D80 3.10537 0.00010 0.00000 0.00456 0.00456 3.10993 D81 -3.12819 -0.00005 0.00000 -0.00244 -0.00243 -3.13062 D82 0.00702 -0.00008 0.00000 -0.00361 -0.00361 0.00341 D83 0.01037 -0.00003 0.00000 -0.00109 -0.00109 0.00929 D84 -3.13761 -0.00005 0.00000 -0.00226 -0.00226 -3.13987 D85 0.00699 0.00001 0.00000 0.00044 0.00044 0.00743 D86 3.13807 0.00004 0.00000 0.00157 0.00157 3.13964 D87 -3.11220 -0.00008 0.00000 -0.00339 -0.00339 -3.11559 D88 0.01887 -0.00005 0.00000 -0.00226 -0.00226 0.01662 D89 3.14101 -0.00003 0.00000 -0.00116 -0.00116 3.13984 D90 0.00305 -0.00003 0.00000 -0.00132 -0.00132 0.00172 D91 0.00982 -0.00005 0.00000 -0.00224 -0.00224 0.00759 D92 -3.12813 -0.00005 0.00000 -0.00240 -0.00240 -3.13054 D93 3.13897 0.00002 0.00000 0.00083 0.00083 3.13979 D94 -0.00047 0.00005 0.00000 0.00243 0.00243 0.00196 D95 -0.00627 0.00002 0.00000 0.00099 0.00099 -0.00528 D96 3.13748 0.00006 0.00000 0.00259 0.00259 3.14008 D97 -0.00052 0.00001 0.00000 0.00022 0.00022 -0.00030 D98 -3.13565 0.00003 0.00000 0.00138 0.00138 -3.13427 D99 3.13889 -0.00003 0.00000 -0.00139 -0.00138 3.13751 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00006 0.00000 -0.00361 -0.00362 -3.10736 D102 0.02393 0.00012 0.00000 0.00421 0.00422 0.02814 D103 -0.00189 0.00000 0.00000 0.00059 0.00058 -0.00131 D104 3.12577 0.00018 0.00000 0.00841 0.00842 3.13419 D105 -0.02753 0.00011 0.00000 0.00504 0.00503 -0.02249 D106 3.10060 0.00008 0.00000 0.00360 0.00360 3.10420 D107 -3.12874 0.00002 0.00000 0.00068 0.00068 -3.12806 D108 -0.00061 -0.00001 0.00000 -0.00076 -0.00076 -0.00137 D109 -3.14080 -0.00003 0.00000 -0.00139 -0.00140 3.14099 D110 0.00323 0.00000 0.00000 -0.00014 -0.00014 0.00309 D111 0.01481 -0.00021 0.00000 -0.00930 -0.00930 0.00551 D112 -3.12434 -0.00018 0.00000 -0.00805 -0.00804 -3.13238 D113 -3.14109 0.00003 0.00000 0.00109 0.00110 -3.13999 D114 -0.00174 0.00005 0.00000 0.00202 0.00202 0.00029 D115 -0.00193 -0.00000 0.00000 -0.00017 -0.00016 -0.00210 D116 3.13741 0.00002 0.00000 0.00076 0.00076 3.13818 D117 -0.00060 -0.00000 0.00000 0.00001 0.00001 -0.00059 D118 3.14034 -0.00002 0.00000 -0.00060 -0.00060 3.13974 D119 -3.13990 -0.00002 0.00000 -0.00094 -0.00094 -3.14084 D120 0.00103 -0.00004 0.00000 -0.00155 -0.00155 -0.00052 D121 3.13020 -0.00002 0.00000 -0.00097 -0.00097 3.12923 D122 0.00188 0.00001 0.00000 0.00047 0.00046 0.00235 D123 -0.01075 -0.00001 0.00000 -0.00038 -0.00038 -0.01113 D124 -3.13907 0.00002 0.00000 0.00106 0.00106 -3.13801 Item Value Threshold Converged? Maximum Force 0.004913 0.000002 NO RMS Force 0.000717 0.000001 NO Maximum Displacement 0.245696 0.000006 NO RMS Displacement 0.055397 0.000004 NO Predicted change in Energy=-4.175823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989972 7.875951 6.638775 2 9 0 -1.987886 10.851572 2.914390 3 9 0 2.345935 9.528526 -0.051607 4 8 0 1.073154 8.366501 4.436027 5 7 0 1.127811 11.128506 5.069625 6 7 0 2.174913 10.846795 5.872399 7 7 0 2.721112 12.477805 4.414349 8 7 0 -0.490410 7.356836 6.479476 9 7 0 3.754580 4.329309 12.043903 10 6 0 3.104772 11.680274 5.446699 11 6 0 1.474056 12.098527 4.203714 12 6 0 -0.096496 10.358562 5.151312 13 6 0 -0.064206 9.149634 4.180742 14 6 0 -1.356095 8.294458 4.353641 15 6 0 -1.337955 7.078117 3.418243 16 6 0 -1.479908 7.831331 5.781459 17 6 0 -2.210904 7.204160 8.013472 18 6 0 -0.884107 7.000596 7.754849 19 6 0 2.967257 4.781257 11.325139 20 6 0 0.109289 6.438695 8.687786 21 6 0 -0.142211 6.390344 10.065412 22 6 0 0.789627 5.844826 10.933745 23 6 0 1.996431 5.346284 10.427453 24 6 0 2.264319 5.398589 9.055042 25 6 0 1.323004 5.942758 8.194562 26 6 0 0.055162 9.662817 2.749227 27 6 0 1.163664 9.340659 1.966478 28 6 0 1.269344 9.852442 0.682017 29 6 0 0.310704 10.686924 0.129338 30 6 0 -0.798752 11.016122 0.900979 31 6 0 -0.904199 10.501627 2.182331 32 1 0 4.086753 11.718957 5.896764 33 1 0 0.791906 12.488531 3.460338 34 1 0 0.961151 7.979551 5.321517 35 1 0 -2.219417 8.922461 4.119527 36 1 0 -2.765136 6.980468 8.913001 37 1 0 -1.064472 6.796886 10.466492 38 1 0 0.594215 5.809846 11.999555 39 1 0 3.201837 5.011598 8.671589 40 1 0 1.518732 5.981378 7.129258 41 1 0 1.938532 8.698670 2.364791 42 1 0 0.436619 11.065886 -0.877786 43 1 0 -1.581382 11.665101 0.526124 44 1 0 -0.945201 11.006797 4.928117 45 1 0 -0.176987 10.009165 6.182199 46 1 0 -0.453211 6.470631 3.619056 47 1 0 -2.229677 6.467621 3.574356 48 1 0 -1.315655 7.398659 2.374089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.871298 0.000000 3 F 8.715740 5.415680 0.000000 4 O 4.647766 4.226218 4.807196 0.000000 5 N 5.476996 3.798592 5.501889 2.834273 0.000000 6 N 6.007436 5.106734 6.071320 3.070651 1.349158 7 N 7.664308 5.202805 5.365051 4.429341 2.188288 8 N 2.557864 5.212049 7.444202 2.764026 4.339564 9 N 9.342539 12.604120 13.240751 9.020462 10.088089 10 C 7.282844 5.747565 5.952917 4.016220 2.086865 11 C 6.609631 3.899012 5.047062 3.760680 1.345596 12 C 4.092445 2.970562 5.807306 2.418268 1.448591 13 C 4.027940 2.863701 4.885193 1.404299 2.475269 14 C 2.840166 3.001572 5.885080 2.431713 3.835916 15 C 3.706417 3.862026 5.622759 2.917064 5.021227 16 C 1.737030 4.195233 7.179290 2.935084 4.263598 17 C 1.716986 6.273276 9.550548 4.993414 5.934117 18 C 2.539002 6.283183 8.818411 4.087927 5.319576 19 C 8.187046 11.495342 12.343134 7.993839 9.099593 20 C 3.983663 7.563315 9.535545 4.766856 6.010224 21 C 4.696659 8.628221 10.880861 6.088701 7.001501 22 C 6.071046 9.853534 11.690581 6.975641 7.900604 23 C 6.754073 10.130602 11.288224 6.772838 7.930631 24 C 6.291521 9.247912 9.999704 5.618066 7.071573 25 C 4.975889 7.933390 9.050052 4.479235 6.057666 26 C 5.253030 2.369486 3.620821 2.358397 2.946705 27 C 6.420937 3.621279 2.346428 2.656285 3.581509 28 C 7.584936 4.073241 1.342451 4.042166 4.571595 29 C 7.821049 3.614849 2.348785 4.951087 5.026837 30 C 6.898146 2.344128 3.606857 4.798029 4.593679 31 C 5.577143 1.353791 4.062115 3.680738 3.585876 32 H 8.086984 6.822621 6.573550 4.738617 3.128598 33 H 6.758769 3.271840 4.848751 4.245256 2.133613 34 H 4.166207 4.768605 5.760852 0.972814 3.163407 35 H 2.834705 2.286358 6.213543 3.354144 4.119862 36 H 2.454494 7.181428 10.629198 6.057792 6.865333 37 H 4.418523 8.621335 11.389606 6.587840 7.259146 38 H 6.771495 10.706375 12.732934 7.998300 8.751959 39 H 7.118661 9.704837 9.860495 5.807465 7.395423 40 H 4.915119 7.333504 8.051792 3.625030 5.557682 41 H 6.575253 4.511519 2.587203 2.269193 3.725252 42 H 8.855276 4.506079 2.586800 5.994036 5.987769 43 H 7.328458 2.555560 4.508053 5.763217 5.317055 44 H 4.112133 2.272969 6.149351 3.359624 2.081398 45 H 3.559768 3.829829 6.742143 2.703759 2.047741 46 H 4.186739 4.695149 5.537121 2.567402 5.128312 47 H 3.457182 4.439938 6.591887 3.906010 5.935690 48 H 4.606375 3.558993 4.881350 3.300714 5.210394 6 7 8 9 10 6 N 0.000000 7 N 2.254870 0.000000 8 N 4.433092 6.387719 0.000000 9 N 9.113750 11.210537 7.625529 0.000000 10 C 1.319297 1.359779 5.716999 9.898587 0.000000 11 C 2.200578 1.320367 5.614433 11.270763 2.092650 12 C 2.432619 3.601836 3.305986 9.934307 3.475959 13 C 3.279591 4.346182 2.946176 9.982382 4.248436 14 C 4.614008 5.841892 2.479460 10.048957 5.705950 15 C 5.706668 6.828242 3.188599 10.387100 6.710612 16 C 4.739094 6.411496 1.300569 8.881566 5.995475 17 C 6.090023 8.067826 2.310098 7.752170 7.408126 18 C 5.262554 7.359102 1.381478 6.859240 6.567960 19 C 8.194568 10.346810 6.486102 1.157909 9.064845 20 C 5.623571 7.845683 2.465614 5.385274 6.852131 21 C 6.542964 8.785802 3.730185 4.831901 7.736845 22 C 7.249547 9.498925 4.874954 3.510012 8.337867 23 C 7.143949 9.356345 5.080671 2.595811 8.133619 24 C 6.310322 8.477027 4.249329 3.506783 7.292877 25 C 5.492520 7.677993 2.868729 4.830445 6.606402 26 C 3.955926 4.219488 4.419271 11.336798 4.543854 27 C 4.306656 4.273102 5.199872 11.549067 4.620999 28 C 5.361796 4.788576 6.552504 12.875319 5.423279 29 C 6.040163 5.232460 7.214951 13.936871 6.088340 30 C 5.795374 5.183602 6.678703 13.769932 6.028446 31 C 4.818368 4.693619 5.341010 12.532052 5.302561 32 H 2.101522 2.153690 6.349652 9.617928 1.080898 33 H 3.228938 2.152228 6.090470 12.207699 3.154086 34 H 3.161927 4.914745 1.958488 8.143585 4.278567 35 H 5.107422 6.093950 3.318133 10.935329 6.141165 36 H 6.971214 8.975384 3.352324 7.703108 8.280051 37 H 6.928280 9.123153 4.066864 5.639186 8.150361 38 H 8.087738 10.320887 5.834454 3.490252 9.149029 39 H 6.552829 8.608103 4.892666 3.484758 7.408142 40 H 5.067796 7.142830 2.520070 5.646422 6.150117 41 H 4.119906 4.369781 4.962954 10.773790 4.443898 42 H 6.973856 5.934570 8.291305 14.945246 6.891707 43 H 6.584985 5.855787 7.429251 14.661022 6.795023 44 H 3.263798 3.983676 3.991963 10.831029 4.138210 45 H 2.515757 4.197435 2.687277 9.059665 3.755464 46 H 5.579911 6.840685 2.994786 9.657577 6.568097 47 H 6.622581 7.831872 3.500783 10.588528 7.689848 48 H 6.025934 6.801167 4.187718 11.341670 6.878469 11 12 13 14 15 11 C 0.000000 12 C 2.528251 0.000000 13 C 3.326071 1.550663 0.000000 14 C 4.743751 2.546251 1.558909 0.000000 15 C 5.807658 3.912297 2.548534 1.534530 0.000000 16 C 5.424403 2.949205 2.510863 1.506148 2.484406 17 C 7.214431 4.755306 4.804477 3.913286 4.679108 18 C 6.645329 4.321420 4.250276 3.669478 4.360979 19 C 10.319244 8.866174 8.905892 8.923887 9.291363 20 C 7.348686 5.283403 5.262389 4.937208 5.501950 21 C 8.339975 6.316424 6.499932 6.141946 6.788791 22 C 9.212521 7.388880 7.566627 7.341838 7.907615 23 C 9.197858 7.572379 7.598230 7.538061 7.952760 24 C 8.309577 6.738982 6.576562 6.602774 6.897150 25 C 7.337792 5.547583 5.321575 5.240300 5.584171 26 C 3.171983 2.505409 1.525398 2.537360 3.011484 27 C 3.564744 3.573135 2.539118 3.625227 3.672169 28 C 4.182004 4.700667 3.809641 4.775046 4.688478 29 C 4.466155 5.049144 4.349447 5.132918 5.153491 30 C 4.152747 4.357853 3.844499 4.431586 4.704811 31 C 3.506019 3.080211 2.554823 3.128960 3.665522 32 H 3.136348 4.461608 5.174613 6.613095 7.556978 33 H 1.081683 2.861017 3.521383 4.796055 5.814694 34 H 4.298665 2.609077 1.929202 2.530925 3.117840 35 H 4.871984 2.762926 2.168015 1.092941 2.161106 36 H 8.145100 5.716945 5.864689 4.949720 5.677917 37 H 8.589174 6.470984 6.785765 6.300374 7.059156 38 H 10.054688 8.250231 8.527692 8.272666 8.887108 39 H 8.554046 7.201483 6.925178 7.084955 7.244160 40 H 6.780879 5.067639 4.608393 4.617253 4.809899 41 H 3.893123 3.829005 2.740804 3.869558 3.804119 42 H 5.288125 6.093812 5.432453 6.185666 6.124319 43 H 4.800857 5.030338 4.688884 5.105083 5.428079 44 H 2.751261 1.091021 2.187185 2.802792 4.227116 45 H 3.317496 1.091460 2.181134 2.770224 4.192653 46 H 5.977407 4.194170 2.764755 2.163599 1.091850 47 H 6.769109 4.709212 3.500023 2.169738 1.091899 48 H 5.763573 4.237964 2.809988 2.173181 1.092476 16 17 18 19 20 16 C 0.000000 17 C 2.430962 0.000000 18 C 2.222469 1.367009 0.000000 19 C 7.733862 6.606887 5.701355 0.000000 20 C 3.593288 2.534548 1.474089 4.227377 0.000000 21 C 4.713611 3.025268 2.502302 3.720869 1.401229 22 C 5.970179 4.402155 3.773933 2.454881 2.420717 23 C 6.312341 5.194293 4.263456 1.437915 2.789464 24 C 5.536588 4.936859 3.764241 2.455314 2.420919 25 C 4.152841 3.756652 2.486706 3.721984 1.400830 26 C 3.860727 6.236371 5.746817 10.288644 6.757542 27 C 4.880638 7.246963 6.570731 10.565304 7.396558 28 C 6.135763 8.536729 7.924351 11.911166 8.780189 29 C 6.580819 8.980407 8.553655 12.933682 9.556937 30 C 5.867363 8.192239 7.944008 12.716897 9.078091 31 C 4.518368 6.825172 6.581078 11.458698 7.736635 32 H 6.790777 8.032704 7.101047 8.879877 7.175736 33 H 5.677874 7.594240 7.167236 11.224497 8.024505 34 H 2.488431 4.231996 3.206936 7.092040 3.798904 35 H 2.121192 4.256223 4.323446 9.796531 5.697452 36 H 3.490320 1.079983 2.209070 6.596611 2.933694 37 H 4.815827 2.738154 2.725259 4.588559 2.160975 38 H 6.859526 5.069681 4.649822 2.672856 3.405645 39 H 6.182433 5.876922 4.635888 2.673839 3.405982 40 H 3.772365 4.023334 2.683991 4.598254 2.150506 41 H 4.910360 7.166518 6.316920 9.833221 6.959445 42 H 7.647285 10.048720 9.632928 13.957510 10.631002 43 H 6.505893 8.738231 8.631238 13.590297 9.838009 44 H 3.331319 5.057813 4.903447 9.746105 6.009543 45 H 2.569271 3.918983 3.467670 7.979168 4.371289 46 H 2.753470 4.789408 4.191815 8.598680 5.099945 47 H 2.700587 4.499844 4.423929 9.482964 5.623057 48 H 3.438656 5.713312 5.412695 10.262331 6.543299 21 22 23 24 25 21 C 0.000000 22 C 1.385610 0.000000 23 C 2.407265 1.400447 0.000000 24 C 2.792098 2.429685 1.399290 0.000000 25 C 2.418112 2.792347 2.407298 1.386585 0.000000 26 C 8.017144 9.061061 9.019764 7.926368 6.715500 27 C 8.717935 9.631855 9.393435 8.185297 7.096489 28 C 10.100827 11.017669 10.761396 9.535949 8.469170 29 C 10.834726 11.849493 11.722426 10.557048 9.411679 30 C 10.286675 11.398317 11.433014 10.364739 9.134398 31 C 8.923354 10.056942 10.147574 9.127686 7.867061 32 H 7.978463 8.411161 8.093674 7.296782 6.803136 33 H 9.038111 9.999531 10.050038 9.150736 8.095807 34 H 5.123234 6.006960 5.837506 4.722162 3.540318 35 H 6.788221 8.059761 8.387631 7.541940 6.167114 36 H 2.925070 4.243752 5.257056 5.274271 4.278537 37 H 1.084761 2.135984 3.387462 3.876632 3.404591 38 H 2.149467 1.084140 2.156989 3.410064 3.876437 39 H 3.876382 3.410333 2.155939 1.084314 2.150494 40 H 3.398086 3.876127 3.392585 2.145736 1.083824 41 H 8.304060 9.104470 8.732031 7.467002 6.477666 42 H 11.914249 12.918837 12.765394 11.581011 10.456559 43 H 10.995103 12.157955 12.278620 11.260596 9.999281 44 H 6.953289 8.106981 8.422428 7.667106 6.438859 45 H 5.308146 6.391654 6.669961 5.955720 4.778623 46 H 6.454352 7.445867 7.322511 6.171238 4.936481 47 H 6.818893 7.979015 8.129104 7.167757 5.851780 48 H 7.845388 8.950660 8.946442 7.839108 6.554394 26 27 28 29 30 26 C 0.000000 27 C 1.394725 0.000000 28 C 2.404901 1.386697 0.000000 29 C 2.824520 2.432088 1.385931 0.000000 30 C 2.444713 2.791691 2.383090 1.390933 0.000000 31 C 1.394757 2.381280 2.719682 2.392719 1.384805 32 H 5.512570 5.444988 6.214118 6.970426 7.022820 33 H 3.005517 3.504128 3.859530 3.817446 3.353878 34 H 3.204821 3.626281 5.012750 5.891661 5.644393 35 H 2.756730 4.031842 4.985257 5.043456 4.093990 36 H 7.289800 8.322269 9.605954 10.017552 9.183989 37 H 8.308027 9.147983 10.512804 11.130150 10.458087 38 H 10.035164 10.651457 12.036820 12.836210 12.337910 39 H 8.161481 8.237319 9.539474 10.655422 10.603839 40 H 5.905904 6.169695 7.524244 8.520585 8.337316 41 H 2.150454 1.082231 2.147261 3.405910 3.873765 42 H 3.907600 3.405120 2.144496 1.083405 2.166247 43 H 3.410221 3.874652 3.381815 2.166624 1.083605 44 H 2.748559 3.999329 4.926064 4.970704 4.029811 45 H 3.458201 4.473986 5.689327 6.110182 5.412194 46 H 3.347402 3.685426 4.798963 5.526195 5.307432 47 H 4.013802 4.728043 5.662666 6.010341 5.466567 48 H 2.673252 3.175616 3.945425 4.300772 3.939959 31 32 33 34 35 31 C 0.000000 32 H 6.339440 0.000000 33 H 2.908240 4.169464 0.000000 34 H 4.437892 4.907490 4.880936 0.000000 35 H 2.824233 7.123675 4.713751 3.528438 0.000000 36 H 7.820714 8.859986 8.527769 5.270877 5.200629 37 H 9.076239 8.464296 9.215592 5.654433 6.792343 38 H 10.983439 9.184741 10.842607 7.031248 8.927471 39 H 9.439831 7.312413 9.427058 5.005237 8.087404 40 H 7.125681 6.405746 7.505484 2.751639 5.628695 41 H 3.371211 5.119748 4.108286 3.196034 4.518597 42 H 3.388288 7.722986 4.579243 6.944923 6.051606 43 H 2.134308 7.808613 3.862660 6.560759 4.565272 44 H 2.792171 5.173588 2.714305 3.599051 2.573306 45 H 4.095156 4.602645 3.807170 2.481021 3.099527 46 H 4.303081 7.303708 6.147408 2.678737 3.062911 47 H 4.468538 8.536241 6.737531 3.939529 2.514668 48 H 3.135998 7.762746 5.615028 3.769431 2.487028 36 37 38 39 40 36 H 0.000000 37 H 2.310691 0.000000 38 H 4.709820 2.464908 0.000000 39 H 6.288043 4.960879 4.302586 0.000000 40 H 4.746730 4.298270 4.960236 2.480343 0.000000 41 H 8.243529 8.847167 10.147963 7.413915 5.500914 42 H 11.081579 12.213528 13.909590 11.640077 9.546515 43 H 9.679193 11.080507 13.063569 11.554085 9.247529 44 H 5.950024 6.957813 8.909732 8.194749 6.014219 45 H 4.829989 5.427847 7.215999 6.526038 4.471627 46 H 5.799205 6.882402 8.471510 6.404392 4.055791 47 H 5.389885 6.997690 8.910163 7.589673 5.188866 48 H 6.710682 8.118633 9.940901 8.109519 5.714374 41 42 43 44 45 41 H 0.000000 42 H 4.286463 0.000000 43 H 4.956834 2.530287 0.000000 44 H 4.495999 5.968370 4.496180 0.000000 45 H 4.556909 7.164954 6.058518 1.777117 0.000000 46 H 3.501111 6.490744 6.149921 4.746841 4.378039 47 H 4.880020 6.933595 6.060182 4.907818 4.853547 48 H 3.504261 5.205162 4.657050 4.436097 4.755314 46 47 48 46 H 0.000000 47 H 1.777031 0.000000 48 H 1.776229 1.772825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362724 0.0729540 0.0653043 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.3035921210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.034328 -0.013193 0.017894 Rot= 1.000000 0.000560 0.000437 -0.000562 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39705132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1269 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2191 1145. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88244750 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000933761 -0.000364229 -0.000450721 2 9 -0.000026776 -0.000529350 -0.000090266 3 9 0.000799941 -0.000290976 -0.000442781 4 8 0.002550931 0.002199832 -0.002554961 5 7 0.002899708 0.000686120 0.001072080 6 7 -0.000387961 -0.001347099 0.001186513 7 7 0.000770302 0.001474443 -0.000668662 8 7 -0.000790299 -0.000967258 0.001418362 9 7 -0.000177143 -0.000170052 0.000183831 10 6 -0.002637225 0.000003626 -0.001407260 11 6 0.000022628 -0.000452316 0.000562390 12 6 -0.000459343 -0.000104158 -0.000507537 13 6 -0.000413884 0.000325500 0.000200119 14 6 0.000554724 -0.000055772 -0.000573341 15 6 -0.000214805 0.000063990 -0.000066811 16 6 -0.002445915 0.001087343 0.000043914 17 6 0.000435883 -0.000028693 -0.000157209 18 6 0.000150893 -0.000196660 0.000680961 19 6 0.000548145 0.000263488 -0.000283491 20 6 0.000207098 -0.000111093 0.000008788 21 6 -0.000121519 0.000089684 -0.000326377 22 6 0.000446444 -0.000227958 0.000079642 23 6 -0.000664441 0.000067388 0.000072788 24 6 0.000378763 -0.000220631 0.000278371 25 6 -0.000478946 0.000297892 0.000114914 26 6 -0.000029598 -0.000669266 0.000278938 27 6 -0.000124365 -0.000165807 0.000174908 28 6 -0.001238275 0.000455015 0.000916036 29 6 0.000523649 -0.000149339 -0.000325569 30 6 -0.000098138 -0.000044160 0.000153593 31 6 -0.000534528 -0.000256630 0.000226544 32 1 -0.000231689 -0.000065931 -0.000070206 33 1 0.000395917 0.000247352 -0.000007645 34 1 -0.000725410 -0.001297150 0.000811439 35 1 -0.000179518 0.000279568 -0.000217901 36 1 -0.000042314 0.000055952 -0.000125749 37 1 0.000029225 -0.000050658 -0.000014186 38 1 -0.000007753 0.000005701 -0.000087149 39 1 -0.000097346 0.000031487 0.000025488 40 1 0.000092963 -0.000106798 0.000001496 41 1 0.000092049 -0.000093370 0.000022453 42 1 -0.000138954 0.000045538 0.000052115 43 1 0.000040940 -0.000005422 -0.000048830 44 1 0.000332344 0.000361908 0.000007544 45 1 0.000175144 0.000038386 -0.000214615 46 1 -0.000013387 -0.000033297 -0.000008834 47 1 -0.000061136 -0.000102633 -0.000009564 48 1 -0.000040783 0.000026492 0.000086439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899708 RMS 0.000692992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445025 RMS 0.000562602 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-4.18D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2644D-01 Trust test= 5.62D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00219 0.00275 0.00309 0.00520 0.00692 Eigenvalues --- 0.01020 0.01106 0.01248 0.01283 0.01473 Eigenvalues --- 0.01574 0.01604 0.01695 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02178 0.02185 0.02186 0.02204 0.02209 Eigenvalues --- 0.02215 0.02216 0.02227 0.02238 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02282 0.02368 Eigenvalues --- 0.02462 0.02521 0.02559 0.04249 0.04457 Eigenvalues --- 0.04646 0.05093 0.05388 0.05599 0.05658 Eigenvalues --- 0.05792 0.06497 0.07305 0.09350 0.12578 Eigenvalues --- 0.15315 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16382 Eigenvalues --- 0.17201 0.17464 0.18349 0.21964 0.22084 Eigenvalues --- 0.22379 0.22872 0.23424 0.23547 0.23672 Eigenvalues --- 0.23840 0.24485 0.24545 0.24700 0.24969 Eigenvalues --- 0.24987 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26450 0.27544 0.28996 0.29018 Eigenvalues --- 0.30704 0.31175 0.32850 0.33709 0.34476 Eigenvalues --- 0.34536 0.34544 0.34575 0.34633 0.34852 Eigenvalues --- 0.35274 0.35381 0.35492 0.35503 0.35530 Eigenvalues --- 0.35549 0.35605 0.35720 0.35785 0.36029 Eigenvalues --- 0.36160 0.38149 0.39775 0.41897 0.42545 Eigenvalues --- 0.43059 0.43200 0.44774 0.45767 0.45952 Eigenvalues --- 0.46725 0.46820 0.46880 0.47039 0.47224 Eigenvalues --- 0.47803 0.48015 0.48160 0.49528 0.52243 Eigenvalues --- 0.52651 0.53810 0.54215 0.56475 0.59393 Eigenvalues --- 0.62311 0.64723 1.29490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.11348746D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95835 0.04165 Iteration 1 RMS(Cart)= 0.06917417 RMS(Int)= 0.00087847 Iteration 2 RMS(Cart)= 0.00158246 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28251 -0.00095 0.00008 -0.00334 -0.00326 3.27925 R2 3.24463 0.00016 0.00010 -0.00159 -0.00149 3.24314 R3 2.55829 -0.00016 0.00013 -0.00241 -0.00228 2.55601 R4 2.53686 0.00095 -0.00027 0.00577 0.00550 2.54237 R5 2.65374 0.00066 -0.00024 0.00505 0.00481 2.65855 R6 1.83835 0.00134 -0.00009 0.00330 0.00321 1.84157 R7 2.54954 -0.00123 -0.00012 0.00041 0.00029 2.54983 R8 2.54281 0.00037 0.00023 -0.00348 -0.00325 2.53956 R9 2.73744 0.00096 -0.00028 0.00652 0.00624 2.74368 R10 2.49311 0.00004 -0.00002 0.00042 0.00040 2.49351 R11 2.56961 -0.00007 -0.00003 0.00041 0.00037 2.56998 R12 2.49513 -0.00075 -0.00033 0.00487 0.00454 2.49967 R13 2.45772 0.00127 -0.00006 0.00246 0.00240 2.46012 R14 2.61061 0.00012 -0.00004 0.00094 0.00090 2.61151 R15 2.18813 0.00006 -0.00005 0.00091 0.00086 2.18899 R16 2.04260 -0.00024 -0.00006 0.00050 0.00045 2.04305 R17 2.04408 -0.00016 0.00001 -0.00042 -0.00041 2.04367 R18 2.93033 0.00060 -0.00000 0.00154 0.00153 2.93186 R19 2.06173 -0.00005 0.00008 -0.00148 -0.00140 2.06033 R20 2.06256 -0.00023 0.00004 -0.00107 -0.00103 2.06153 R21 2.94591 0.00158 0.00012 0.00211 0.00223 2.94814 R22 2.88259 -0.00149 -0.00011 -0.00167 -0.00177 2.88081 R23 2.89984 0.00003 -0.00000 0.00007 0.00007 2.89991 R24 2.84621 0.00169 0.00002 0.00344 0.00346 2.84967 R25 2.06536 0.00035 0.00006 -0.00036 -0.00030 2.06506 R26 2.06330 0.00000 -0.00003 0.00044 0.00042 2.06371 R27 2.06339 0.00011 0.00004 -0.00052 -0.00048 2.06291 R28 2.06448 -0.00008 -0.00001 -0.00004 -0.00004 2.06444 R29 2.58327 -0.00046 -0.00003 -0.00025 -0.00028 2.58299 R30 2.04087 -0.00009 -0.00004 0.00043 0.00040 2.04127 R31 2.78563 0.00018 0.00001 0.00013 0.00014 2.78577 R32 2.71727 0.00015 0.00008 -0.00108 -0.00100 2.71627 R33 2.64794 -0.00017 -0.00011 0.00160 0.00149 2.64943 R34 2.64719 -0.00020 -0.00012 0.00181 0.00169 2.64888 R35 2.61842 0.00026 0.00001 0.00026 0.00027 2.61869 R36 2.04990 -0.00005 0.00003 -0.00058 -0.00055 2.04935 R37 2.64646 -0.00035 -0.00010 0.00118 0.00108 2.64754 R38 2.04873 -0.00008 0.00000 -0.00022 -0.00021 2.04851 R39 2.64427 -0.00021 -0.00008 0.00105 0.00097 2.64525 R40 2.62027 0.00029 0.00002 0.00002 0.00005 2.62031 R41 2.04906 -0.00011 -0.00001 -0.00009 -0.00009 2.04896 R42 2.04813 0.00001 0.00000 -0.00006 -0.00005 2.04808 R43 2.63565 -0.00049 -0.00006 0.00027 0.00021 2.63586 R44 2.63571 -0.00029 -0.00001 -0.00029 -0.00030 2.63541 R45 2.62048 -0.00030 0.00002 -0.00075 -0.00073 2.61975 R46 2.04512 0.00013 0.00001 0.00004 0.00005 2.04517 R47 2.61903 -0.00011 0.00001 -0.00030 -0.00029 2.61874 R48 2.62848 0.00025 0.00002 0.00015 0.00016 2.62864 R49 2.04734 -0.00005 -0.00001 0.00007 0.00006 2.04740 R50 2.61690 0.00001 -0.00003 0.00059 0.00055 2.61746 R51 2.04772 -0.00002 0.00001 -0.00018 -0.00017 2.04755 A1 1.56145 0.00067 -0.00004 0.00234 0.00230 1.56376 A2 1.86925 -0.00021 0.00037 -0.00729 -0.00692 1.86233 A3 1.91104 0.00089 0.00011 0.00065 0.00075 1.91179 A4 2.10763 -0.00047 -0.00031 0.00423 0.00391 2.11153 A5 2.26130 -0.00041 0.00019 -0.00424 -0.00406 2.25724 A6 1.79580 -0.00176 -0.00037 0.00095 0.00059 1.79638 A7 1.79171 -0.00163 -0.00025 -0.00056 -0.00080 1.79091 A8 1.95276 0.00094 0.00015 0.00047 0.00062 1.95338 A9 2.00055 0.00208 0.00042 -0.00089 -0.00047 2.00008 A10 2.12771 -0.00110 -0.00021 0.00006 -0.00014 2.12757 A11 2.15490 -0.00097 -0.00022 0.00081 0.00059 2.15550 A12 1.92564 0.00042 0.00008 -0.00014 -0.00006 1.92558 A13 2.14111 0.00024 0.00004 0.00057 0.00060 2.14171 A14 2.21641 -0.00066 -0.00012 -0.00049 -0.00062 2.21578 A15 1.94065 0.00148 0.00012 0.00280 0.00292 1.94357 A16 1.90723 -0.00065 0.00018 -0.00380 -0.00363 1.90360 A17 1.86057 -0.00063 -0.00029 0.00052 0.00022 1.86079 A18 1.92983 0.00008 -0.00010 0.00502 0.00493 1.93476 A19 1.92105 -0.00058 -0.00004 -0.00278 -0.00282 1.91823 A20 1.90292 0.00026 0.00014 -0.00206 -0.00193 1.90100 A21 1.91543 -0.00065 0.00013 -0.00128 -0.00115 1.91428 A22 1.92314 0.00190 0.00026 0.00721 0.00747 1.93061 A23 1.87008 -0.00086 -0.00031 -0.00191 -0.00221 1.86787 A24 1.91878 -0.00018 0.00022 -0.00213 -0.00191 1.91687 A25 1.90364 0.00144 -0.00007 0.00427 0.00419 1.90783 A26 1.93209 -0.00167 -0.00025 -0.00614 -0.00638 1.92571 A27 1.93630 -0.00060 -0.00007 0.00266 0.00255 1.93886 A28 1.91979 0.00245 0.00040 0.00862 0.00900 1.92879 A29 1.89193 -0.00078 -0.00017 -0.00451 -0.00466 1.88726 A30 1.91251 -0.00084 -0.00006 0.00213 0.00202 1.91453 A31 1.91157 0.00049 0.00001 -0.00408 -0.00407 1.90751 A32 1.89106 -0.00072 -0.00011 -0.00514 -0.00524 1.88582 A33 1.91610 0.00005 -0.00015 0.00281 0.00266 1.91876 A34 1.92450 0.00007 0.00016 -0.00237 -0.00221 1.92229 A35 1.92866 -0.00010 -0.00004 0.00027 0.00023 1.92889 A36 1.90116 -0.00005 0.00006 -0.00114 -0.00108 1.90008 A37 1.89916 0.00003 -0.00009 0.00169 0.00160 1.90076 A38 1.89375 -0.00001 0.00007 -0.00129 -0.00122 1.89253 A39 1.98875 -0.00111 -0.00007 -0.00173 -0.00182 1.98693 A40 2.13111 -0.00063 -0.00016 0.00077 0.00059 2.13170 A41 2.16329 0.00174 0.00022 0.00086 0.00105 2.16434 A42 1.92536 0.00016 0.00005 -0.00068 -0.00064 1.92473 A43 2.11187 -0.00019 0.00008 -0.00198 -0.00190 2.10997 A44 2.24570 0.00003 -0.00013 0.00268 0.00255 2.24825 A45 1.99639 -0.00066 -0.00009 -0.00039 -0.00048 1.99590 A46 2.08349 0.00041 0.00004 0.00056 0.00060 2.08409 A47 2.20323 0.00025 0.00005 -0.00017 -0.00012 2.20311 A48 2.11113 -0.00009 0.00007 -0.00140 -0.00133 2.10980 A49 2.08979 0.00024 0.00002 0.00030 0.00032 2.09011 A50 2.08226 -0.00015 -0.00009 0.00110 0.00101 2.08328 A51 2.10482 0.00007 0.00006 -0.00074 -0.00069 2.10413 A52 2.09807 -0.00003 -0.00012 0.00197 0.00185 2.09992 A53 2.08015 -0.00004 0.00006 -0.00118 -0.00112 2.07902 A54 2.08647 0.00002 0.00010 -0.00168 -0.00157 2.08489 A55 2.10316 -0.00004 0.00012 -0.00213 -0.00201 2.10115 A56 2.09352 0.00001 -0.00022 0.00381 0.00359 2.09711 A57 2.08978 0.00015 0.00008 -0.00087 -0.00079 2.08898 A58 2.09178 -0.00014 0.00014 -0.00279 -0.00265 2.08913 A59 2.10162 -0.00001 -0.00022 0.00366 0.00344 2.10506 A60 2.08674 -0.00003 0.00016 -0.00287 -0.00271 2.08404 A61 2.09327 0.00002 -0.00021 0.00376 0.00355 2.09682 A62 2.10316 0.00000 0.00005 -0.00090 -0.00085 2.10232 A63 2.10439 0.00009 -0.00001 0.00054 0.00052 2.10492 A64 2.08281 0.00009 -0.00013 0.00260 0.00247 2.08528 A65 2.09596 -0.00017 0.00014 -0.00315 -0.00301 2.09296 A66 2.10734 -0.00018 -0.00014 0.00201 0.00184 2.10917 A67 2.12932 -0.00028 0.00003 -0.00111 -0.00112 2.12820 A68 2.04596 0.00047 0.00010 -0.00044 -0.00036 2.04560 A69 2.08882 -0.00025 -0.00001 -0.00077 -0.00077 2.08805 A70 2.09384 0.00015 -0.00010 0.00222 0.00212 2.09597 A71 2.10050 0.00011 0.00011 -0.00144 -0.00134 2.09917 A72 2.06947 -0.00024 0.00011 -0.00257 -0.00246 2.06700 A73 2.07381 0.00003 -0.00003 0.00056 0.00053 2.07434 A74 2.13991 0.00022 -0.00008 0.00202 0.00193 2.14184 A75 2.06348 -0.00013 0.00007 -0.00147 -0.00141 2.06208 A76 2.09546 0.00022 -0.00015 0.00336 0.00320 2.09866 A77 2.12424 -0.00008 0.00008 -0.00188 -0.00180 2.12244 A78 2.07845 -0.00006 -0.00001 0.00004 0.00003 2.07848 A79 2.12460 -0.00003 0.00009 -0.00174 -0.00165 2.12294 A80 2.08014 0.00010 -0.00008 0.00170 0.00162 2.08176 A81 2.07861 -0.00015 0.00009 -0.00194 -0.00186 2.07676 A82 2.05473 0.00039 -0.00001 0.00140 0.00137 2.05610 A83 2.14975 -0.00024 -0.00008 0.00062 0.00055 2.15029 A84 3.14674 -0.00048 -0.00030 -0.01551 -0.01580 3.13094 A85 3.13661 0.00037 0.00032 0.01046 0.01078 3.14739 D1 -0.00353 0.00013 0.00008 0.00600 0.00607 0.00254 D2 3.12866 -0.00021 -0.00035 -0.00580 -0.00615 3.12252 D3 0.00880 -0.00008 -0.00004 -0.00374 -0.00379 0.00501 D4 -3.11054 -0.00003 0.00014 -0.00469 -0.00455 -3.11510 D5 1.15743 0.00050 -0.00215 0.06406 0.06191 1.21934 D6 -0.95788 -0.00007 -0.00269 0.06292 0.06023 -0.89766 D7 -3.06107 0.00138 -0.00235 0.06737 0.06502 -2.99605 D8 0.00737 0.00002 0.00012 -0.00226 -0.00214 0.00522 D9 3.07074 0.00012 -0.00000 0.00523 0.00525 3.07600 D10 -0.00798 -0.00010 -0.00020 0.00151 0.00131 -0.00667 D11 3.14111 0.00007 -0.00037 0.00908 0.00871 -3.13336 D12 -3.06237 -0.00023 -0.00004 -0.00736 -0.00739 -3.06975 D13 0.08672 -0.00006 -0.00021 0.00021 0.00001 0.08674 D14 -1.58154 0.00034 -0.00035 0.01471 0.01436 -1.56718 D15 2.56655 -0.00030 -0.00042 0.00912 0.00870 2.57525 D16 0.51243 0.00009 -0.00051 0.01325 0.01273 0.52516 D17 1.46436 0.00054 -0.00051 0.02424 0.02373 1.48809 D18 -0.67073 -0.00010 -0.00058 0.01865 0.01807 -0.65266 D19 -2.72485 0.00028 -0.00067 0.02277 0.02210 -2.70275 D20 -0.00460 0.00006 -0.00000 0.00236 0.00236 -0.00224 D21 3.13058 -0.00001 -0.00002 0.00034 0.00033 3.13091 D22 0.00002 -0.00012 -0.00011 -0.00150 -0.00161 -0.00159 D23 -3.13505 -0.00005 -0.00010 0.00056 0.00046 -3.13459 D24 0.00476 0.00012 0.00018 -0.00006 0.00012 0.00489 D25 3.13845 -0.00005 0.00036 -0.00803 -0.00766 3.13079 D26 -0.00280 -0.00014 -0.00009 -0.00645 -0.00654 -0.00934 D27 -3.13479 0.00022 0.00035 0.00560 0.00595 -3.12885 D28 0.00997 0.00008 0.00006 0.00349 0.00355 0.01352 D29 3.13868 0.00006 -0.00004 0.00410 0.00405 -3.14045 D30 0.96460 -0.00111 -0.00303 -0.00009 -0.00312 0.96148 D31 3.08254 0.00072 -0.00247 0.00667 0.00419 3.08673 D32 -1.07917 -0.00054 -0.00268 0.00047 -0.00222 -1.08139 D33 3.08656 -0.00087 -0.00279 0.00044 -0.00234 3.08422 D34 -1.07868 0.00096 -0.00223 0.00720 0.00497 -1.07372 D35 1.04279 -0.00030 -0.00244 0.00100 -0.00144 1.04135 D36 -1.09311 -0.00088 -0.00271 -0.00071 -0.00341 -1.09653 D37 1.02483 0.00095 -0.00216 0.00606 0.00390 1.02873 D38 -3.13689 -0.00030 -0.00237 -0.00014 -0.00251 -3.13940 D39 -1.01278 0.00049 0.00097 0.04138 0.04235 -0.97043 D40 1.10613 0.00068 0.00112 0.05160 0.05273 1.15886 D41 -3.11232 0.00076 0.00111 0.04765 0.04877 -3.06354 D42 -3.12610 0.00019 0.00050 0.03971 0.04020 -3.08590 D43 -1.00718 0.00038 0.00064 0.04993 0.05058 -0.95660 D44 1.05756 0.00045 0.00064 0.04598 0.04662 1.10418 D45 1.05270 -0.00042 0.00060 0.03973 0.04030 1.09301 D46 -3.11157 -0.00023 0.00074 0.04994 0.05069 -3.06088 D47 -1.04683 -0.00016 0.00074 0.04600 0.04672 -1.00010 D48 -0.01349 0.00010 -0.00113 -0.03806 -0.03918 -0.05267 D49 -3.11781 -0.00017 -0.00095 -0.05292 -0.05386 3.11151 D50 2.05883 -0.00038 -0.00119 -0.03835 -0.03953 2.01930 D51 -1.04549 -0.00064 -0.00101 -0.05321 -0.05422 -1.09970 D52 -2.11098 -0.00072 -0.00111 -0.04210 -0.04321 -2.15420 D53 1.06788 -0.00098 -0.00093 -0.05696 -0.05790 1.00998 D54 1.01070 0.00104 -0.00015 0.01129 0.01114 1.02184 D55 3.10544 0.00105 -0.00008 0.01018 0.01010 3.11554 D56 -1.08419 0.00103 0.00008 0.00722 0.00730 -1.07688 D57 -1.11248 -0.00108 -0.00057 -0.00269 -0.00325 -1.11573 D58 0.98226 -0.00106 -0.00049 -0.00380 -0.00430 0.97797 D59 3.07582 -0.00108 -0.00033 -0.00676 -0.00709 3.06873 D60 3.09852 0.00001 -0.00040 0.00475 0.00435 3.10287 D61 -1.08992 0.00002 -0.00032 0.00364 0.00331 -1.08661 D62 1.00363 0.00000 -0.00016 0.00068 0.00051 1.00415 D63 2.38591 0.00004 -0.00078 0.01078 0.00999 2.39590 D64 -0.76604 -0.00036 -0.00126 -0.00223 -0.00350 -0.76954 D65 -1.76420 0.00033 -0.00064 0.02109 0.02046 -1.74374 D66 1.36703 -0.00007 -0.00112 0.00808 0.00697 1.37400 D67 0.32064 0.00001 -0.00073 0.01433 0.01361 0.33424 D68 -2.83131 -0.00039 -0.00121 0.00132 0.00011 -2.83120 D69 -0.01242 0.00003 0.00000 0.00105 0.00105 -0.01137 D70 -3.14010 0.00005 0.00011 0.00039 0.00050 -3.13960 D71 3.10474 -0.00002 -0.00019 0.00201 0.00182 3.10656 D72 -0.02294 -0.00001 -0.00008 0.00135 0.00127 -0.02167 D73 2.84823 0.00003 -0.00008 0.00305 0.00298 2.85121 D74 -0.29507 0.00003 -0.00014 0.00401 0.00388 -0.29119 D75 -0.30790 0.00001 -0.00019 0.00374 0.00354 -0.30436 D76 2.83198 0.00001 -0.00025 0.00470 0.00445 2.83642 D77 3.12699 0.00002 -0.00009 0.00221 0.00212 3.12911 D78 -0.03336 0.00002 -0.00025 0.00488 0.00463 -0.02873 D79 -0.01290 0.00002 -0.00003 0.00125 0.00122 -0.01168 D80 3.10993 0.00002 -0.00019 0.00392 0.00373 3.11367 D81 -3.13062 -0.00002 0.00010 -0.00234 -0.00224 -3.13286 D82 0.00341 -0.00004 0.00015 -0.00367 -0.00352 -0.00011 D83 0.00929 -0.00002 0.00005 -0.00140 -0.00135 0.00793 D84 -3.13987 -0.00004 0.00009 -0.00272 -0.00263 3.14068 D85 0.00743 -0.00000 -0.00002 0.00020 0.00018 0.00761 D86 3.13964 -0.00001 -0.00007 0.00073 0.00067 3.14030 D87 -3.11559 -0.00000 0.00014 -0.00248 -0.00233 -3.11792 D88 0.01662 -0.00001 0.00009 -0.00194 -0.00185 0.01477 D89 3.13984 -0.00004 0.00005 -0.00195 -0.00190 3.13794 D90 0.00172 -0.00002 0.00006 -0.00153 -0.00148 0.00024 D91 0.00759 -0.00003 0.00009 -0.00244 -0.00235 0.00523 D92 -3.13054 -0.00001 0.00010 -0.00203 -0.00193 -3.13247 D93 3.13979 0.00004 -0.00003 0.00180 0.00176 3.14156 D94 0.00196 0.00003 -0.00010 0.00273 0.00263 0.00459 D95 -0.00528 0.00002 -0.00004 0.00139 0.00135 -0.00393 D96 3.14008 0.00001 -0.00011 0.00232 0.00221 -3.14090 D97 -0.00030 -0.00000 -0.00001 0.00009 0.00008 -0.00022 D98 -3.13427 0.00001 -0.00006 0.00140 0.00134 -3.13293 D99 3.13751 0.00000 0.00006 -0.00084 -0.00078 3.13673 D100 0.00354 0.00002 0.00001 0.00047 0.00048 0.00402 D101 -3.10736 -0.00003 0.00015 -0.00545 -0.00532 -3.11267 D102 0.02814 -0.00011 -0.00018 -0.00270 -0.00288 0.02526 D103 -0.00131 0.00021 -0.00002 0.00870 0.00868 0.00737 D104 3.13419 0.00013 -0.00035 0.01146 0.01112 -3.13788 D105 -0.02249 -0.00017 -0.00021 0.00070 0.00049 -0.02201 D106 3.10420 0.00008 -0.00015 0.00690 0.00674 3.11094 D107 -3.12806 -0.00041 -0.00003 -0.01371 -0.01373 3.14139 D108 -0.00137 -0.00017 0.00003 -0.00751 -0.00748 -0.00885 D109 3.14099 -0.00007 0.00006 -0.00372 -0.00366 3.13733 D110 0.00309 -0.00011 0.00001 -0.00432 -0.00431 -0.00122 D111 0.00551 0.00001 0.00039 -0.00650 -0.00612 -0.00060 D112 -3.13238 -0.00003 0.00034 -0.00710 -0.00677 -3.13915 D113 -3.13999 -0.00008 -0.00005 -0.00245 -0.00250 3.14070 D114 0.00029 0.00001 -0.00008 0.00162 0.00154 0.00182 D115 -0.00210 -0.00004 0.00001 -0.00186 -0.00185 -0.00395 D116 3.13818 0.00005 -0.00003 0.00221 0.00218 3.14036 D117 -0.00059 0.00009 -0.00000 0.00324 0.00324 0.00265 D118 3.13974 0.00014 0.00002 0.00448 0.00450 -3.13895 D119 -3.14084 -0.00000 0.00004 -0.00090 -0.00085 3.14149 D120 -0.00052 0.00004 0.00006 0.00034 0.00041 -0.00011 D121 3.12923 0.00025 0.00004 0.00761 0.00765 3.13688 D122 0.00235 0.00002 -0.00002 0.00151 0.00149 0.00384 D123 -0.01113 0.00021 0.00002 0.00640 0.00642 -0.00471 D124 -3.13801 -0.00003 -0.00004 0.00031 0.00026 -3.13775 Item Value Threshold Converged? Maximum Force 0.002445 0.000002 NO RMS Force 0.000563 0.000001 NO Maximum Displacement 0.302691 0.000006 NO RMS Displacement 0.069016 0.000004 NO Predicted change in Energy=-3.214762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977526 7.865306 6.603361 2 9 0 -2.042033 10.754850 2.946940 3 9 0 2.302729 9.688703 -0.105751 4 8 0 1.122500 8.338947 4.354949 5 7 0 1.195962 11.084483 5.070950 6 7 0 2.271246 10.773524 5.824418 7 7 0 2.759589 12.473751 4.426129 8 7 0 -0.477031 7.350638 6.480539 9 7 0 3.685377 4.370323 12.134531 10 6 0 3.182756 11.630948 5.406002 11 6 0 1.505773 12.095067 4.241045 12 6 0 -0.028548 10.309495 5.160199 13 6 0 -0.024424 9.128515 4.154046 14 6 0 -1.317616 8.274783 4.334810 15 6 0 -1.306426 7.052428 3.407111 16 6 0 -1.457534 7.824434 5.767153 17 6 0 -2.217232 7.204050 7.992615 18 6 0 -0.886978 7.000724 7.753054 19 6 0 2.920684 4.818967 11.389031 20 6 0 0.094476 6.445839 8.702798 21 6 0 -0.179097 6.402516 10.077181 22 6 0 0.742248 5.865962 10.962359 23 6 0 1.959477 5.372486 10.474823 24 6 0 2.250103 5.417755 9.106268 25 6 0 1.318459 5.952963 8.229753 26 6 0 0.054317 9.676598 2.733699 27 6 0 1.160840 9.414010 1.926097 28 6 0 1.222047 9.953536 0.650550 29 6 0 0.219632 10.754560 0.127196 30 6 0 -0.891601 11.018065 0.921334 31 6 0 -0.952421 10.477408 2.195104 32 1 0 4.179422 11.654743 5.824264 33 1 0 0.794426 12.519175 3.545572 34 1 0 1.003720 7.884602 5.208846 35 1 0 -2.177346 8.904239 4.092274 36 1 0 -2.785347 6.987020 8.885342 37 1 0 -1.110120 6.803123 10.462906 38 1 0 0.528355 5.834949 12.024622 39 1 0 3.194266 5.033077 8.737202 40 1 0 1.531522 5.984764 7.167583 41 1 0 1.967908 8.795062 2.295996 42 1 0 0.309482 11.156320 -0.874980 43 1 0 -1.709238 11.635009 0.567986 44 1 0 -0.879981 10.967120 4.983284 45 1 0 -0.082471 9.927809 6.180739 46 1 0 -0.429135 6.435876 3.614094 47 1 0 -2.204696 6.452529 3.564988 48 1 0 -1.279874 7.365959 2.360952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.753318 0.000000 3 F 8.730295 5.415953 0.000000 4 O 4.699990 4.222955 4.807559 0.000000 5 N 5.489024 3.886475 5.474611 2.838313 0.000000 6 N 6.050958 5.185036 6.028660 3.066940 1.349313 7 N 7.674151 5.310197 5.338834 4.447666 2.188787 8 N 2.555864 5.150166 7.521492 2.837849 4.327522 9 N 9.338256 12.568900 13.417206 9.101660 10.058395 10 C 7.318661 5.840629 5.909838 4.023262 2.087639 11 C 6.600862 4.007220 5.031935 3.777342 1.343877 12 C 4.093073 3.025058 5.792277 2.420001 1.451894 13 C 4.039264 2.858813 4.886238 1.406846 2.481101 14 C 2.840650 2.932865 5.901242 2.441043 3.841145 15 C 3.697210 3.802736 5.684729 2.907441 5.028695 16 C 1.735306 4.108842 7.218455 2.985904 4.260711 17 C 1.716198 6.172335 9.601410 5.066993 5.936647 18 C 2.537654 6.206959 8.897206 4.168448 5.311252 19 C 8.183624 11.451295 12.499049 8.068583 9.063636 20 C 3.982426 7.500809 9.642774 4.852265 5.993380 21 C 4.694506 8.558837 10.984107 6.179633 6.990991 22 C 6.069182 9.792875 11.813193 7.065276 7.883370 23 C 6.751027 10.082210 11.432240 6.852247 7.900108 24 C 6.291515 9.211099 10.154067 5.690333 7.036108 25 C 4.975710 7.890446 9.187229 4.554715 6.027067 26 C 5.239001 2.367020 3.621875 2.357706 2.957742 27 C 6.434388 3.619166 2.346865 2.656417 3.561153 28 C 7.578461 4.070593 1.345363 4.042200 4.562856 29 C 7.778838 3.614704 2.351512 4.952197 5.050027 30 C 6.824691 2.344324 3.609135 4.798332 4.645605 31 C 5.509706 1.352584 4.063495 3.680115 3.640684 32 H 8.135646 6.913414 6.523217 4.743223 3.129491 33 H 6.725786 3.393626 4.859909 4.270484 2.132218 34 H 4.218455 4.757221 5.760829 0.974515 3.208615 35 H 2.832883 2.180565 6.189497 3.358205 4.134063 36 H 2.452704 7.072035 10.678360 6.133795 6.869470 37 H 4.417185 8.542503 11.474782 6.682102 7.260940 38 H 6.767837 10.640330 12.850906 8.089926 8.738241 39 H 7.117993 9.679084 10.033321 5.867294 7.352152 40 H 4.917957 7.303276 8.198495 3.690581 5.524093 41 H 6.623833 4.510446 2.584393 2.272013 3.679364 42 H 8.806859 4.505315 2.592035 5.995893 6.012078 43 H 7.228068 2.558291 4.509757 5.764014 5.387017 44 H 4.079902 2.354171 6.136960 3.363337 2.081105 45 H 3.579647 3.870573 6.728024 2.703692 2.050345 46 H 4.180105 4.658334 5.646346 2.564784 5.135457 47 H 3.438737 4.349530 6.653122 3.905489 5.940319 48 H 4.596672 3.522620 4.931006 3.270188 5.225062 6 7 8 9 10 6 N 0.000000 7 N 2.254875 0.000000 8 N 4.438431 6.398640 0.000000 9 N 9.100455 11.222392 7.627290 0.000000 10 C 1.319507 1.359977 5.733212 9.911731 0.000000 11 C 2.199885 1.322767 5.608605 11.257418 2.093992 12 C 2.438352 3.605076 3.270974 9.884752 3.481254 13 C 3.281204 4.360660 2.962815 10.004557 4.256239 14 C 4.619802 5.853484 2.482898 10.055367 5.715300 15 C 5.699971 6.852855 3.197309 10.405751 6.716485 16 C 4.754389 6.418615 1.301841 8.883914 6.012676 17 C 6.130958 8.078262 2.310013 7.747662 7.446332 18 C 5.284698 7.370203 1.381951 6.857316 6.596238 19 C 8.175783 10.349090 6.484375 1.158364 9.070193 20 C 5.634913 7.856745 2.466519 5.383227 6.876895 21 C 6.572358 8.799441 3.731426 4.826661 7.775505 22 C 7.267767 9.510775 4.876230 3.503274 8.370439 23 C 7.134051 9.362417 5.079760 2.595707 8.146024 24 C 6.281341 8.482356 4.250618 3.511055 7.291473 25 C 5.470946 7.685381 2.870023 4.832633 6.609742 26 C 3.958607 4.243452 4.441985 11.389329 4.554978 27 C 4.275300 4.262414 5.261470 11.662941 4.594856 28 C 5.342482 4.792756 6.606869 13.004695 5.410399 29 C 6.055396 5.280892 7.241339 14.033744 6.116695 30 C 5.839832 5.266289 6.672829 13.815824 6.090013 31 C 4.863294 4.768844 5.326128 12.553799 5.360990 32 H 2.101829 2.154409 6.374839 9.650198 1.081135 33 H 3.228225 2.153906 6.078191 12.187355 3.155039 34 H 3.214253 4.975541 2.023596 8.216237 4.338453 35 H 5.126843 6.101328 3.317914 10.936444 6.155609 36 H 7.019686 8.985272 3.353151 7.699000 8.324069 37 H 6.979490 9.141846 4.069376 5.631131 8.204203 38 H 8.116016 10.333886 5.834807 3.481953 9.189428 39 H 6.503000 8.610338 4.893061 3.496037 7.391139 40 H 5.028270 7.150571 2.524267 5.649433 6.140776 41 H 4.056611 4.324000 5.057123 10.923589 4.380667 42 H 6.991207 5.986685 8.318982 15.056354 6.923273 43 H 6.649548 5.963152 7.404894 14.685452 6.880264 44 H 3.267295 3.978295 3.934855 10.747119 4.138259 45 H 2.526298 4.199736 2.624380 8.973850 3.763324 46 H 5.567116 6.876285 3.009251 9.684708 6.576129 47 H 6.618918 7.851165 3.505975 10.604981 7.696103 48 H 6.018102 6.831673 4.197116 11.364435 6.883134 11 12 13 14 15 11 C 0.000000 12 C 2.527301 0.000000 13 C 3.339087 1.551475 0.000000 14 C 4.751304 2.546178 1.560090 0.000000 15 C 5.833705 3.913410 2.551780 1.534569 0.000000 16 C 5.417426 2.930175 2.521220 1.507978 2.487695 17 C 7.201186 4.738851 4.821471 3.916033 4.677543 18 C 6.634138 4.290427 4.268999 3.673291 4.366444 19 C 10.297442 8.811482 8.921372 8.925687 9.304185 20 C 7.335718 5.243375 5.282237 4.941493 5.511332 21 C 8.324927 6.282028 6.522157 6.146254 6.795815 22 C 9.195694 7.348754 7.588490 7.346419 7.917484 23 C 9.179266 7.521405 7.615501 7.540718 7.964979 24 C 8.295235 6.685270 6.593006 6.607423 6.913859 25 C 7.326003 5.496905 5.338432 5.245028 5.599707 26 C 3.198095 2.509049 1.524461 2.531964 3.031728 27 C 3.558937 3.560330 2.539707 3.639022 3.722616 28 C 4.190264 4.693360 3.809046 4.779317 4.733733 29 C 4.513854 5.058735 4.349610 5.120200 5.176145 30 C 4.234126 4.383481 3.843543 4.399876 4.698664 31 C 3.584050 3.110229 2.553065 3.092453 3.650311 32 H 3.138290 4.467403 5.181098 6.622691 7.557676 33 H 1.081465 2.857795 3.540809 4.806089 5.858163 34 H 4.349335 2.635916 1.927954 2.510932 3.045577 35 H 4.875334 2.780745 2.165453 1.092783 2.158044 36 H 8.128674 5.702234 5.881655 4.951758 5.674725 37 H 8.576661 6.448500 6.810866 6.305743 7.062927 38 H 10.036358 8.212917 8.549802 8.276087 8.894390 39 H 8.540383 7.142974 6.938149 7.088498 7.262499 40 H 6.775034 5.016643 4.624451 4.624541 4.830632 41 H 3.858344 3.805654 2.744618 3.901554 3.872030 42 H 5.337234 6.103667 5.432732 6.171921 6.147307 43 H 4.902991 5.066570 4.688383 5.062949 5.405824 44 H 2.741351 1.090278 2.190909 2.803699 4.241579 45 H 3.313900 1.090914 2.179387 2.768670 4.178385 46 H 6.013600 4.189969 2.775905 2.165735 1.092070 47 H 6.786963 4.707070 3.501639 2.167981 1.091647 48 H 5.801642 4.250412 2.810328 2.173361 1.092453 16 17 18 19 20 16 C 0.000000 17 C 2.432015 0.000000 18 C 2.224373 1.366860 0.000000 19 C 7.733507 6.604728 5.699007 0.000000 20 C 3.595451 2.534410 1.474165 4.224928 0.000000 21 C 4.715145 3.023552 2.502103 3.719841 1.402016 22 C 5.972003 4.400952 3.773818 2.454349 2.421051 23 C 6.312699 5.192387 4.261630 1.437386 2.787542 24 C 5.539708 4.938436 3.765403 2.453412 2.422081 25 C 4.156073 3.757999 2.487769 3.719423 1.401725 26 C 3.862389 6.239361 5.765437 10.330896 6.787456 27 C 4.912875 7.286832 6.631058 10.665767 7.474680 28 C 6.155718 8.561205 7.975754 12.023483 8.855171 29 C 6.573252 8.967120 8.571440 13.013680 9.598004 30 C 5.831083 8.142913 7.925367 12.748922 9.079029 31 C 4.478052 6.776854 6.556098 11.469402 7.726553 32 H 6.815410 8.088733 7.144825 8.903869 7.218408 33 H 5.661037 7.556244 7.140261 11.195268 7.998270 34 H 2.524500 4.311270 3.290740 7.160136 3.886445 35 H 2.118803 4.254984 4.323162 9.793979 5.697528 36 H 3.491053 1.080194 2.210446 6.597552 2.935912 37 H 4.818077 2.736563 2.726194 4.587151 2.162564 38 H 6.859863 5.066534 4.648494 2.675712 3.405283 39 H 6.184830 5.878082 4.636458 2.674488 3.406726 40 H 3.778895 4.027467 2.687767 4.594505 2.152807 41 H 4.972395 7.245563 6.414788 9.969975 7.076419 42 H 7.638176 10.031896 9.651085 14.049426 10.675611 43 H 6.450983 8.661211 8.589407 13.601089 9.816111 44 H 3.290060 5.000501 4.837765 9.658076 5.935177 45 H 2.546771 3.906272 3.418659 7.889583 4.303046 46 H 2.760681 4.791537 4.202340 8.618894 5.115581 47 H 2.699982 4.490971 4.424567 9.494930 5.628794 48 H 3.441506 5.711434 5.418719 10.278037 6.553965 21 22 23 24 25 21 C 0.000000 22 C 1.385752 0.000000 23 C 2.406778 1.401019 0.000000 24 C 2.795253 2.433021 1.399806 0.000000 25 C 2.420281 2.794051 2.405867 1.386610 0.000000 26 C 8.043683 9.094232 9.059803 7.973008 6.757968 27 C 8.792309 9.716887 9.489597 8.289234 7.193036 28 C 10.170267 11.102787 10.864906 9.650357 8.570776 29 C 10.867451 11.898415 11.792675 10.640867 9.482309 30 C 10.278156 11.403325 11.457328 10.403217 9.162566 31 C 8.906735 10.049980 10.153479 9.144421 7.876833 32 H 8.041759 8.469013 8.125430 7.307109 6.817755 33 H 9.001288 9.963770 10.022327 9.136220 8.082779 34 H 5.224588 6.102965 5.912251 4.777939 3.599468 35 H 6.787542 8.059357 8.385912 7.543077 6.168421 36 H 2.924836 4.244373 5.257996 5.278936 4.282557 37 H 1.084469 2.135180 3.386634 3.879537 3.407013 38 H 2.148289 1.084027 2.159597 3.413980 3.878043 39 H 3.879496 3.414295 2.158525 1.084265 2.149965 40 H 3.400955 3.877808 3.390556 2.143912 1.083796 41 H 8.419071 9.229720 8.866077 7.606947 6.611263 42 H 11.949359 12.972963 12.844969 11.675720 10.535137 43 H 10.961073 12.138150 12.281046 11.279756 10.007761 44 H 6.875656 8.025135 8.337833 7.588931 6.365098 45 H 5.255406 6.327927 6.584807 5.860053 4.686200 46 H 6.468008 7.462837 7.342062 6.195068 4.958992 47 H 6.820133 7.984337 8.139573 7.184830 5.867045 48 H 7.853669 8.962319 8.961151 7.858468 6.571964 26 27 28 29 30 26 C 0.000000 27 C 1.394835 0.000000 28 C 2.404121 1.386310 0.000000 29 C 2.825454 2.432898 1.385776 0.000000 30 C 2.445192 2.791963 2.382027 1.391017 0.000000 31 C 1.394598 2.380977 2.718161 2.393066 1.385099 32 H 5.520973 5.415573 6.197377 6.996203 7.082327 33 H 3.047482 3.521223 3.891852 3.889672 3.461595 34 H 3.199839 3.624944 5.010611 5.888516 5.638581 35 H 2.724442 4.011941 4.949986 4.989092 4.021973 36 H 7.289735 8.360249 9.626590 9.996469 9.124748 37 H 8.327870 9.211465 10.566288 11.144909 10.433364 38 H 10.065000 10.732657 12.116662 12.878146 12.335476 39 H 8.213624 8.349763 9.669256 10.757139 10.658433 40 H 5.955762 6.274576 7.636664 8.604595 8.379813 41 H 2.151864 1.082257 2.146127 3.405847 3.874046 42 H 3.908611 3.406829 2.146323 1.083439 2.165284 43 H 3.411131 3.874874 3.380325 2.165647 1.083515 44 H 2.756628 3.990425 4.921225 4.983566 4.062286 45 H 3.458888 4.462263 5.682026 6.117203 5.431822 46 H 3.392801 3.774471 4.887017 5.588416 5.334913 47 H 4.023531 4.773171 5.700313 6.016914 5.436657 48 H 2.694079 3.215695 3.985052 4.326755 3.944761 31 32 33 34 35 31 C 0.000000 32 H 6.394742 0.000000 33 H 3.007332 4.171077 0.000000 34 H 4.430776 4.967674 4.928444 0.000000 35 H 2.752191 7.139577 4.711483 3.522155 0.000000 36 H 7.765418 8.925573 8.481313 5.355306 5.197970 37 H 9.048856 8.546021 9.173334 5.765679 6.792541 38 H 10.971078 9.254444 10.800184 7.133151 8.925441 39 H 9.467566 7.300836 9.420931 5.037756 8.087983 40 H 7.146983 6.400355 7.507383 2.779318 5.633521 41 H 3.371763 5.051459 4.099697 3.200515 4.519034 42 H 3.388028 7.752724 4.651217 6.942553 5.994146 43 H 2.135492 7.893362 3.989499 6.554638 4.482950 44 H 2.831786 5.174711 2.698060 3.619548 2.594713 45 H 4.116328 4.612278 3.798451 2.509797 3.130157 46 H 4.315246 7.304808 6.205508 2.587492 3.062305 47 H 4.432203 8.539574 6.767518 3.879051 2.507919 48 H 3.133026 7.758357 5.679937 3.687044 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.308443 0.000000 38 H 4.707756 2.461893 0.000000 39 H 6.292505 4.963754 4.307808 0.000000 40 H 4.752954 4.301992 4.961816 2.476718 0.000000 41 H 8.323577 8.952123 10.270383 7.559473 5.640972 42 H 11.055537 12.227560 13.955809 11.756280 9.639563 43 H 9.588547 11.027942 13.034647 11.591633 9.272673 44 H 5.890473 6.886080 8.826269 8.118144 5.950662 45 H 4.823760 5.399693 7.160697 6.421131 4.373379 46 H 5.800134 6.892375 8.486158 6.429862 4.083499 47 H 5.378569 6.993017 8.911587 7.610220 5.211220 48 H 6.706542 8.123253 9.949884 8.131226 5.737189 41 42 43 44 45 41 H 0.000000 42 H 4.287306 0.000000 43 H 4.957087 2.527157 0.000000 44 H 4.477703 5.980792 4.541872 0.000000 45 H 4.536342 7.172589 6.088013 1.774849 0.000000 46 H 3.612335 6.555908 6.160229 4.755010 4.347579 47 H 4.950599 6.939744 6.007129 4.914058 4.839790 48 H 3.548893 5.231075 4.650148 4.472684 4.752644 46 47 48 46 H 0.000000 47 H 1.776318 0.000000 48 H 1.777406 1.771821 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384258 0.0727141 0.0646911 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8128419902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.030498 0.003364 -0.002650 Rot= 1.000000 0.000043 0.000653 -0.000595 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2400 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1647 1456. Error on total polarization charges = 0.01059 SCF Done: E(RM062X) = -1794.88229534 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000165685 0.000522668 -0.000370656 2 9 -0.000135486 0.001604212 0.000289837 3 9 -0.001046057 0.000252904 0.000539733 4 8 -0.001143756 -0.000107312 0.001204283 5 7 0.001153269 -0.000797292 0.001264272 6 7 -0.000514984 -0.002001393 0.001314333 7 7 -0.001028156 0.000749616 -0.000935321 8 7 -0.000336005 -0.000178395 -0.000945967 9 7 -0.000296304 0.000491095 -0.000946936 10 6 -0.003457292 0.000343647 -0.001611889 11 6 0.002495142 0.001113849 0.000390429 12 6 0.002058244 0.000231654 -0.000436687 13 6 -0.000532306 -0.000072364 0.000145817 14 6 -0.000072101 -0.000106192 0.000747627 15 6 0.000201687 -0.000001392 0.000322834 16 6 -0.000200500 -0.000846779 0.000067667 17 6 0.000048544 -0.000040884 -0.000175217 18 6 0.000783256 -0.000263623 -0.000155623 19 6 0.000316509 -0.000835472 0.001779610 20 6 0.000472655 -0.000120334 0.000148751 21 6 0.000554613 -0.000359479 -0.000946714 22 6 0.000606137 -0.000149937 -0.000807466 23 6 0.000302914 0.000126533 -0.000277494 24 6 -0.000947069 0.000278677 0.000723242 25 6 -0.000858688 0.000303197 0.000259947 26 6 -0.000216612 -0.001180758 -0.000465288 27 6 -0.000017478 0.000151493 0.000451423 28 6 0.000920327 -0.000034488 -0.000475492 29 6 0.000248935 -0.000178772 -0.000146214 30 6 0.000010166 -0.000120552 0.000257160 31 6 0.000223724 0.000147994 -0.000186739 32 1 -0.000378995 -0.000068186 -0.000158803 33 1 0.000363739 0.000040542 -0.000344099 34 1 0.000456550 0.000727628 -0.000015502 35 1 0.000310107 -0.000521176 0.000372872 36 1 0.000173016 -0.000013229 -0.000192101 37 1 -0.000114800 0.000169868 -0.000127830 38 1 0.000361704 -0.000131476 0.000029040 39 1 -0.000021363 0.000029460 0.000335132 40 1 -0.000231183 0.000166074 0.000000790 41 1 0.000108223 0.000023051 0.000177519 42 1 0.000115149 -0.000067246 0.000108245 43 1 -0.000100472 -0.000017389 0.000083479 44 1 -0.000755003 0.000645937 -0.000964731 45 1 0.000403958 0.000190424 -0.000109170 46 1 -0.000186512 0.000008306 -0.000222507 47 1 -0.000205729 -0.000213490 -0.000020071 48 1 0.000273965 0.000108777 0.000024474 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457292 RMS 0.000687279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003040106 RMS 0.000647889 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= 1.52D-04 DEPred=-3.21D-04 R=-4.73D-01 Trust test=-4.73D-01 RLast= 2.26D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00237 0.00292 0.00309 0.00564 0.00728 Eigenvalues --- 0.01055 0.01106 0.01212 0.01323 0.01498 Eigenvalues --- 0.01576 0.01691 0.01706 0.01755 0.01794 Eigenvalues --- 0.02019 0.02095 0.02105 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02191 0.02205 0.02209 Eigenvalues --- 0.02213 0.02216 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02267 0.02281 0.02367 0.02458 Eigenvalues --- 0.02508 0.02548 0.02610 0.04245 0.04514 Eigenvalues --- 0.04769 0.05340 0.05417 0.05587 0.05656 Eigenvalues --- 0.05823 0.06468 0.07348 0.09377 0.12596 Eigenvalues --- 0.15056 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16051 0.16653 Eigenvalues --- 0.17360 0.17666 0.19305 0.21926 0.22069 Eigenvalues --- 0.22372 0.22749 0.23353 0.23529 0.23715 Eigenvalues --- 0.23753 0.24424 0.24637 0.24854 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26399 0.27237 0.28136 0.29007 0.29075 Eigenvalues --- 0.30655 0.31486 0.33000 0.33694 0.34515 Eigenvalues --- 0.34535 0.34545 0.34633 0.34824 0.34834 Eigenvalues --- 0.35272 0.35381 0.35493 0.35501 0.35530 Eigenvalues --- 0.35549 0.35606 0.35720 0.35785 0.36028 Eigenvalues --- 0.36177 0.38234 0.39819 0.41888 0.42560 Eigenvalues --- 0.43073 0.43158 0.44530 0.45768 0.46288 Eigenvalues --- 0.46728 0.46804 0.46879 0.47054 0.47255 Eigenvalues --- 0.47807 0.48049 0.48227 0.49581 0.52295 Eigenvalues --- 0.52377 0.53758 0.54200 0.56311 0.59867 Eigenvalues --- 0.62959 0.64861 1.29538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.67753337D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39086 0.32492 0.28422 Iteration 1 RMS(Cart)= 0.10274297 RMS(Int)= 0.00112835 Iteration 2 RMS(Cart)= 0.00314845 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27925 -0.00049 0.00251 -0.00507 -0.00256 3.27670 R2 3.24314 0.00051 0.00162 -0.00190 -0.00028 3.24286 R3 2.55601 0.00060 0.00226 -0.00321 -0.00094 2.55507 R4 2.54237 -0.00119 -0.00519 0.00771 0.00253 2.54489 R5 2.65855 -0.00074 -0.00454 0.00682 0.00228 2.66083 R6 1.84157 -0.00041 -0.00257 0.00424 0.00167 1.84324 R7 2.54983 -0.00183 -0.00097 -0.00007 -0.00103 2.54880 R8 2.53956 0.00142 0.00356 -0.00448 -0.00092 2.53864 R9 2.74368 -0.00147 -0.00571 0.00806 0.00235 2.74603 R10 2.49351 -0.00004 -0.00040 0.00061 0.00020 2.49371 R11 2.56998 -0.00023 -0.00043 0.00043 0.00000 2.56999 R12 2.49967 -0.00304 -0.00503 0.00587 0.00085 2.50051 R13 2.46012 -0.00057 -0.00188 0.00302 0.00113 2.46126 R14 2.61151 -0.00060 -0.00084 0.00090 0.00006 2.61157 R15 2.18899 -0.00100 -0.00087 0.00110 0.00023 2.18922 R16 2.04305 -0.00041 -0.00066 0.00049 -0.00017 2.04288 R17 2.04367 -0.00000 0.00030 -0.00055 -0.00026 2.04342 R18 2.93186 -0.00071 -0.00094 0.00094 0.00000 2.93187 R19 2.06033 0.00113 0.00141 -0.00103 0.00038 2.06071 R20 2.06153 -0.00019 0.00087 -0.00169 -0.00083 2.06070 R21 2.94814 0.00019 -0.00055 0.00226 0.00171 2.94986 R22 2.88081 -0.00038 0.00036 -0.00197 -0.00162 2.87920 R23 2.89991 0.00001 -0.00005 0.00010 0.00006 2.89997 R24 2.84967 -0.00130 -0.00199 0.00263 0.00064 2.85031 R25 2.06506 -0.00063 0.00061 -0.00144 -0.00083 2.06423 R26 2.06371 -0.00020 -0.00043 0.00046 0.00003 2.06375 R27 2.06291 0.00029 0.00058 -0.00056 0.00003 2.06294 R28 2.06444 0.00001 -0.00002 0.00001 -0.00002 2.06442 R29 2.58299 0.00032 -0.00001 0.00007 0.00005 2.58305 R30 2.04127 -0.00025 -0.00049 0.00047 -0.00002 2.04125 R31 2.78577 0.00021 0.00000 0.00031 0.00032 2.78608 R32 2.71627 0.00067 0.00115 -0.00110 0.00004 2.71631 R33 2.64943 -0.00088 -0.00164 0.00180 0.00015 2.64958 R34 2.64888 -0.00125 -0.00187 0.00186 -0.00001 2.64886 R35 2.61869 0.00034 -0.00012 0.00055 0.00043 2.61912 R36 2.04935 0.00012 0.00053 -0.00074 -0.00021 2.04914 R37 2.64754 -0.00112 -0.00135 0.00107 -0.00028 2.64726 R38 2.04851 -0.00004 0.00015 -0.00032 -0.00017 2.04834 R39 2.64525 -0.00071 -0.00114 0.00114 -0.00000 2.64525 R40 2.62031 0.00047 0.00013 0.00028 0.00041 2.62072 R41 2.04896 -0.00014 0.00001 -0.00022 -0.00021 2.04875 R42 2.04808 -0.00004 0.00006 -0.00014 -0.00007 2.04800 R43 2.63586 -0.00034 -0.00055 0.00039 -0.00016 2.63570 R44 2.63541 0.00073 0.00012 0.00031 0.00042 2.63583 R45 2.61975 -0.00019 0.00056 -0.00118 -0.00061 2.61913 R46 2.04517 0.00013 0.00006 0.00011 0.00017 2.04534 R47 2.61874 -0.00037 0.00025 -0.00074 -0.00049 2.61824 R48 2.62864 0.00020 0.00001 0.00024 0.00025 2.62889 R49 2.04740 -0.00012 -0.00011 0.00002 -0.00009 2.04732 R50 2.61746 -0.00021 -0.00056 0.00075 0.00019 2.61765 R51 2.04755 0.00004 0.00016 -0.00023 -0.00006 2.04748 A1 1.56376 -0.00081 -0.00164 0.00194 0.00030 1.56406 A2 1.86233 0.00015 0.00676 -0.01051 -0.00375 1.85858 A3 1.91179 0.00112 0.00028 0.00198 0.00226 1.91405 A4 2.11153 -0.00072 -0.00451 0.00566 0.00116 2.11269 A5 2.25724 -0.00040 0.00379 -0.00687 -0.00306 2.25417 A6 1.79638 -0.00262 -0.00285 -0.00080 -0.00365 1.79274 A7 1.79091 -0.00158 -0.00120 -0.00218 -0.00338 1.78753 A8 1.95338 0.00007 0.00063 -0.00021 0.00042 1.95380 A9 2.00008 0.00267 0.00317 0.00099 0.00415 2.00424 A10 2.12757 -0.00138 -0.00132 -0.00109 -0.00241 2.12516 A11 2.15550 -0.00129 -0.00184 0.00009 -0.00174 2.15376 A12 1.92558 0.00042 0.00058 0.00002 0.00061 1.92619 A13 2.14171 0.00019 -0.00006 0.00106 0.00101 2.14272 A14 2.21578 -0.00061 -0.00047 -0.00121 -0.00167 2.21411 A15 1.94357 0.00048 -0.00096 0.00325 0.00230 1.94587 A16 1.90360 -0.00010 0.00343 -0.00669 -0.00326 1.90034 A17 1.86079 -0.00035 -0.00215 0.00185 -0.00030 1.86050 A18 1.93476 -0.00064 -0.00369 0.00440 0.00071 1.93547 A19 1.91823 0.00025 0.00143 -0.00165 -0.00021 1.91801 A20 1.90100 0.00037 0.00210 -0.00141 0.00068 1.90168 A21 1.91428 0.00014 0.00158 -0.00287 -0.00129 1.91299 A22 1.93061 -0.00127 -0.00278 0.00483 0.00205 1.93266 A23 1.86787 0.00046 -0.00078 -0.00115 -0.00194 1.86592 A24 1.91687 0.00149 0.00267 0.00046 0.00314 1.92001 A25 1.90783 -0.00173 -0.00302 0.00193 -0.00109 1.90674 A26 1.92571 0.00085 0.00221 -0.00326 -0.00106 1.92466 A27 1.93886 0.00022 -0.00203 0.00216 0.00014 1.93900 A28 1.92879 -0.00005 -0.00274 0.00713 0.00440 1.93319 A29 1.88726 0.00004 0.00168 -0.00267 -0.00100 1.88626 A30 1.91453 -0.00086 -0.00166 -0.00080 -0.00244 1.91209 A31 1.90751 -0.00008 0.00253 -0.00511 -0.00258 1.90493 A32 1.88582 0.00075 0.00243 -0.00096 0.00146 1.88728 A33 1.91876 0.00028 -0.00264 0.00478 0.00215 1.92091 A34 1.92229 0.00015 0.00241 -0.00314 -0.00073 1.92156 A35 1.92889 -0.00026 -0.00042 -0.00018 -0.00060 1.92829 A36 1.90008 -0.00014 0.00104 -0.00174 -0.00070 1.89937 A37 1.90076 -0.00014 -0.00159 0.00180 0.00022 1.90097 A38 1.89253 0.00009 0.00121 -0.00157 -0.00036 1.89217 A39 1.98693 0.00082 0.00065 -0.00073 -0.00010 1.98683 A40 2.13170 0.00141 -0.00145 0.00380 0.00233 2.13402 A41 2.16434 -0.00223 0.00087 -0.00342 -0.00257 2.16177 A42 1.92473 0.00050 0.00072 -0.00017 0.00055 1.92527 A43 2.10997 -0.00019 0.00171 -0.00316 -0.00145 2.10852 A44 2.24825 -0.00031 -0.00247 0.00338 0.00091 2.24916 A45 1.99590 -0.00058 -0.00034 -0.00087 -0.00121 1.99469 A46 2.08409 0.00038 -0.00011 0.00108 0.00096 2.08506 A47 2.20311 0.00019 0.00044 -0.00019 0.00025 2.20336 A48 2.10980 0.00021 0.00127 -0.00173 -0.00047 2.10933 A49 2.09011 0.00028 -0.00004 0.00069 0.00065 2.09075 A50 2.08328 -0.00049 -0.00122 0.00104 -0.00018 2.08310 A51 2.10413 0.00037 0.00080 -0.00065 0.00015 2.10429 A52 2.09992 -0.00038 -0.00194 0.00229 0.00035 2.10027 A53 2.07902 0.00001 0.00110 -0.00160 -0.00049 2.07853 A54 2.08489 0.00035 0.00165 -0.00205 -0.00041 2.08448 A55 2.10115 0.00022 0.00202 -0.00257 -0.00055 2.10060 A56 2.09711 -0.00056 -0.00367 0.00463 0.00095 2.09807 A57 2.08898 0.00015 0.00100 -0.00121 -0.00021 2.08877 A58 2.08913 0.00072 0.00257 -0.00307 -0.00050 2.08864 A59 2.10506 -0.00087 -0.00357 0.00428 0.00071 2.10577 A60 2.08404 0.00061 0.00276 -0.00336 -0.00060 2.08343 A61 2.09682 -0.00061 -0.00363 0.00452 0.00089 2.09772 A62 2.10232 0.00000 0.00087 -0.00116 -0.00029 2.10203 A63 2.10492 0.00003 -0.00042 0.00075 0.00034 2.10525 A64 2.08528 -0.00030 -0.00237 0.00318 0.00081 2.08608 A65 2.09296 0.00027 0.00280 -0.00394 -0.00114 2.09181 A66 2.10917 -0.00169 -0.00205 0.00046 -0.00157 2.10761 A67 2.12820 0.00155 0.00088 0.00056 0.00146 2.12966 A68 2.04560 0.00013 0.00091 -0.00092 0.00001 2.04561 A69 2.08805 0.00010 0.00040 -0.00071 -0.00031 2.08774 A70 2.09597 -0.00015 -0.00196 0.00290 0.00095 2.09691 A71 2.09917 0.00005 0.00154 -0.00217 -0.00063 2.09854 A72 2.06700 0.00018 0.00225 -0.00342 -0.00117 2.06584 A73 2.07434 -0.00018 -0.00052 0.00061 0.00010 2.07443 A74 2.14184 -0.00000 -0.00173 0.00280 0.00107 2.14291 A75 2.06208 0.00005 0.00134 -0.00217 -0.00083 2.06125 A76 2.09866 -0.00015 -0.00298 0.00460 0.00162 2.10028 A77 2.12244 0.00010 0.00164 -0.00243 -0.00079 2.12165 A78 2.07848 0.00018 -0.00006 0.00042 0.00036 2.07884 A79 2.12294 0.00003 0.00160 -0.00247 -0.00087 2.12208 A80 2.08176 -0.00022 -0.00154 0.00205 0.00050 2.08227 A81 2.07676 0.00113 0.00175 -0.00128 0.00047 2.07723 A82 2.05610 -0.00068 -0.00094 0.00068 -0.00026 2.05585 A83 2.15029 -0.00046 -0.00085 0.00057 -0.00028 2.15001 A84 3.13094 0.00096 0.00761 0.00434 0.01195 3.14289 A85 3.14739 -0.00037 -0.00437 0.00271 -0.00166 3.14573 D1 0.00254 -0.00005 -0.00316 0.00656 0.00340 0.00594 D2 3.12252 -0.00028 0.00134 -0.01093 -0.00962 3.11290 D3 0.00501 0.00005 0.00202 -0.00365 -0.00163 0.00338 D4 -3.11510 0.00003 0.00370 -0.00597 -0.00227 -3.11737 D5 1.21934 0.00051 -0.05242 0.08073 0.02831 1.24766 D6 -0.89766 -0.00062 -0.05501 0.07892 0.02391 -0.87374 D7 -2.99605 -0.00121 -0.05561 0.08082 0.02521 -2.97084 D8 0.00522 0.00012 0.00210 -0.00160 0.00051 0.00573 D9 3.07600 0.00011 -0.00321 0.00855 0.00532 3.08132 D10 -0.00667 -0.00013 -0.00216 0.00111 -0.00104 -0.00771 D11 -3.13336 -0.00021 -0.00784 0.01007 0.00225 -3.13111 D12 -3.06975 -0.00012 0.00426 -0.01085 -0.00661 -3.07637 D13 0.08674 -0.00019 -0.00142 -0.00189 -0.00332 0.08342 D14 -1.56718 -0.00036 -0.01113 0.01626 0.00514 -1.56205 D15 2.57525 0.00020 -0.00819 0.01315 0.00496 2.58022 D16 0.52516 0.00001 -0.01127 0.01726 0.00600 0.53116 D17 1.48809 -0.00030 -0.01791 0.02919 0.01127 1.49936 D18 -0.65266 0.00026 -0.01497 0.02608 0.01110 -0.64156 D19 -2.70275 0.00006 -0.01805 0.03019 0.01214 -2.69062 D20 -0.00224 -0.00009 -0.00147 0.00164 0.00017 -0.00207 D21 3.13091 0.00001 -0.00032 0.00065 0.00033 3.13124 D22 -0.00159 0.00002 0.00024 -0.00099 -0.00075 -0.00234 D23 -3.13459 -0.00008 -0.00094 0.00002 -0.00092 -3.13551 D24 0.00489 0.00006 0.00114 -0.00011 0.00104 0.00593 D25 3.13079 0.00015 0.00712 -0.00952 -0.00239 3.12840 D26 -0.00934 0.00003 0.00335 -0.00750 -0.00415 -0.01349 D27 -3.12885 0.00022 -0.00121 0.01026 0.00903 -3.11982 D28 0.01352 -0.00001 -0.00176 0.00464 0.00287 0.01639 D29 -3.14045 -0.00001 -0.00275 0.00542 0.00267 -3.13778 D30 0.96148 0.00015 -0.01874 0.01370 -0.00504 0.95644 D31 3.08673 -0.00038 -0.01944 0.01814 -0.00130 3.08543 D32 -1.08139 0.00051 -0.01695 0.01562 -0.00133 -1.08272 D33 3.08422 -0.00009 -0.01759 0.01045 -0.00713 3.07709 D34 -1.07372 -0.00062 -0.01828 0.01489 -0.00339 -1.07711 D35 1.04135 0.00027 -0.01580 0.01238 -0.00342 1.03793 D36 -1.09653 0.00013 -0.01640 0.01044 -0.00596 -1.10248 D37 1.02873 -0.00040 -0.01709 0.01488 -0.00222 1.02651 D38 -3.13940 0.00049 -0.01461 0.01237 -0.00225 3.14154 D39 -0.97043 -0.00046 -0.01915 -0.05728 -0.07643 -1.04686 D40 1.15886 -0.00143 -0.02449 -0.05191 -0.07640 1.08247 D41 -3.06354 -0.00052 -0.02211 -0.05060 -0.07271 -3.13626 D42 -3.08590 -0.00079 -0.02110 -0.05712 -0.07823 3.11906 D43 -0.95660 -0.00177 -0.02643 -0.05176 -0.07820 -1.03480 D44 1.10418 -0.00086 -0.02406 -0.05045 -0.07451 1.02966 D45 1.09301 -0.00014 -0.02048 -0.05774 -0.07821 1.01479 D46 -3.06088 -0.00111 -0.02581 -0.05237 -0.07819 -3.13907 D47 -1.00010 -0.00021 -0.02344 -0.05106 -0.07450 -1.07460 D48 -0.05267 0.00048 0.01616 0.01651 0.03266 -0.02001 D49 3.11151 0.00103 0.02634 0.01099 0.03734 -3.13434 D50 2.01930 -0.00002 0.01598 0.01348 0.02945 2.04875 D51 -1.09970 0.00053 0.02616 0.00796 0.03412 -1.06558 D52 -2.15420 0.00125 0.01874 0.01323 0.03197 -2.12223 D53 1.00998 0.00180 0.02892 0.00771 0.03664 1.04663 D54 1.02184 -0.00025 -0.00780 0.01571 0.00790 1.02975 D55 3.11554 -0.00015 -0.00666 0.01460 0.00793 3.12347 D56 -1.07688 -0.00010 -0.00387 0.01051 0.00663 -1.07025 D57 -1.11573 0.00025 -0.00188 0.00579 0.00392 -1.11181 D58 0.97797 0.00035 -0.00074 0.00468 0.00395 0.98191 D59 3.06873 0.00040 0.00205 0.00059 0.00265 3.07138 D60 3.10287 -0.00011 -0.00536 0.01048 0.00511 3.10799 D61 -1.08661 -0.00001 -0.00423 0.00937 0.00514 -1.08147 D62 1.00415 0.00004 -0.00143 0.00528 0.00384 1.00799 D63 2.39590 0.00007 -0.01139 0.00721 -0.00417 2.39174 D64 -0.76954 -0.00015 -0.00644 -0.01204 -0.01847 -0.78801 D65 -1.74374 -0.00026 -0.01685 0.01415 -0.00271 -1.74645 D66 1.37400 -0.00048 -0.01190 -0.00510 -0.01701 1.35699 D67 0.33424 -0.00040 -0.01330 0.00696 -0.00635 0.32789 D68 -2.83120 -0.00062 -0.00835 -0.01230 -0.02065 -2.85186 D69 -0.01137 -0.00003 -0.00063 0.00033 -0.00029 -0.01166 D70 -3.13960 -0.00003 0.00045 -0.00052 -0.00007 -3.13968 D71 3.10656 -0.00001 -0.00240 0.00278 0.00038 3.10694 D72 -0.02167 -0.00002 -0.00132 0.00192 0.00060 -0.02107 D73 2.85121 0.00003 -0.00235 0.00486 0.00252 2.85372 D74 -0.29119 0.00002 -0.00329 0.00614 0.00286 -0.28834 D75 -0.30436 0.00002 -0.00347 0.00575 0.00227 -0.30209 D76 2.83642 0.00001 -0.00441 0.00703 0.00262 2.83904 D77 3.12911 0.00000 -0.00189 0.00309 0.00120 3.13031 D78 -0.02873 -0.00005 -0.00451 0.00619 0.00168 -0.02706 D79 -0.01168 0.00001 -0.00096 0.00181 0.00086 -0.01082 D80 3.11367 -0.00004 -0.00357 0.00491 0.00134 3.11500 D81 -3.13286 0.00001 0.00206 -0.00311 -0.00106 -3.13392 D82 -0.00011 0.00004 0.00317 -0.00454 -0.00137 -0.00149 D83 0.00793 0.00000 0.00113 -0.00185 -0.00072 0.00721 D84 3.14068 0.00003 0.00225 -0.00328 -0.00104 3.13965 D85 0.00761 -0.00002 -0.00024 -0.00003 -0.00027 0.00735 D86 3.14030 -0.00003 -0.00085 0.00072 -0.00013 3.14017 D87 -3.11792 0.00004 0.00238 -0.00313 -0.00075 -3.11867 D88 0.01477 0.00003 0.00177 -0.00238 -0.00061 0.01415 D89 3.13794 0.00003 0.00149 -0.00218 -0.00069 3.13725 D90 0.00024 0.00002 0.00128 -0.00175 -0.00047 -0.00023 D91 0.00523 0.00003 0.00207 -0.00289 -0.00082 0.00442 D92 -3.13247 0.00003 0.00186 -0.00246 -0.00060 -3.13307 D93 3.14156 -0.00001 -0.00131 0.00214 0.00083 -3.14080 D94 0.00459 -0.00004 -0.00229 0.00316 0.00086 0.00545 D95 -0.00393 -0.00001 -0.00110 0.00171 0.00061 -0.00332 D96 -3.14090 -0.00004 -0.00208 0.00273 0.00065 -3.14025 D97 -0.00022 -0.00000 -0.00011 0.00010 -0.00001 -0.00023 D98 -3.13293 -0.00003 -0.00121 0.00150 0.00030 -3.13263 D99 3.13673 0.00002 0.00087 -0.00090 -0.00004 3.13669 D100 0.00402 -0.00000 -0.00023 0.00050 0.00027 0.00429 D101 -3.11267 0.00009 0.00427 -0.00337 0.00090 -3.11177 D102 0.02526 0.00019 0.00055 0.00350 0.00406 0.02932 D103 0.00737 -0.00041 -0.00545 0.00191 -0.00354 0.00383 D104 -3.13788 -0.00031 -0.00916 0.00879 -0.00038 -3.13826 D105 -0.02201 0.00055 -0.00173 0.00827 0.00656 -0.01545 D106 3.11094 -0.00017 -0.00513 0.00440 -0.00071 3.11022 D107 3.14139 0.00110 0.00817 0.00293 0.01109 -3.13070 D108 -0.00885 0.00038 0.00477 -0.00095 0.00382 -0.00503 D109 3.13733 0.00017 0.00263 -0.00149 0.00114 3.13846 D110 -0.00122 0.00014 0.00267 -0.00197 0.00069 -0.00053 D111 -0.00060 0.00007 0.00637 -0.00839 -0.00202 -0.00263 D112 -3.13915 0.00005 0.00641 -0.00887 -0.00247 3.14157 D113 3.14070 0.00015 0.00121 0.00044 0.00165 -3.14084 D114 0.00182 -0.00009 -0.00151 0.00114 -0.00037 0.00145 D115 -0.00395 0.00017 0.00117 0.00091 0.00209 -0.00186 D116 3.14036 -0.00007 -0.00155 0.00162 0.00007 3.14043 D117 0.00265 -0.00020 -0.00198 0.00011 -0.00187 0.00079 D118 -3.13895 -0.00036 -0.00257 -0.00133 -0.00390 3.14034 D119 3.14149 0.00004 0.00079 -0.00059 0.00018 -3.14151 D120 -0.00011 -0.00012 0.00019 -0.00204 -0.00185 -0.00196 D121 3.13688 -0.00077 -0.00438 -0.00391 -0.00829 3.12858 D122 0.00384 -0.00008 -0.00104 -0.00007 -0.00111 0.00273 D123 -0.00471 -0.00062 -0.00380 -0.00250 -0.00630 -0.01101 D124 -3.13775 0.00008 -0.00046 0.00134 0.00088 -3.13687 Item Value Threshold Converged? Maximum Force 0.003040 0.000002 NO RMS Force 0.000648 0.000001 NO Maximum Displacement 0.404218 0.000006 NO RMS Displacement 0.103334 0.000004 NO Predicted change in Energy=-3.992184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974567 7.902411 6.670471 2 9 0 -1.997855 10.809849 2.873961 3 9 0 2.371983 9.474801 -0.034211 4 8 0 1.102287 8.425311 4.474098 5 7 0 1.136247 11.205281 5.044376 6 7 0 2.192300 10.941738 5.840911 7 7 0 2.700464 12.583657 4.376571 8 7 0 -0.482502 7.363508 6.504592 9 7 0 3.728159 4.221909 12.033085 10 6 0 3.103545 11.791210 5.405693 11 6 0 1.456578 12.179241 4.176340 12 6 0 -0.086437 10.425659 5.138403 13 6 0 -0.046956 9.191125 4.199548 14 6 0 -1.339030 8.335608 4.387546 15 6 0 -1.340721 7.123496 3.446391 16 6 0 -1.466585 7.866336 5.815320 17 6 0 -2.204169 7.202964 8.035055 18 6 0 -0.879242 6.990390 7.774734 19 6 0 2.949591 4.694150 11.316911 20 6 0 0.107784 6.404410 8.699971 21 6 0 -0.150985 6.332076 10.076083 22 6 0 0.775501 5.767890 10.938784 23 6 0 1.982677 5.275475 10.426247 24 6 0 2.258747 5.348393 9.055874 25 6 0 1.321867 5.911345 8.202275 26 6 0 0.068937 9.662036 2.755184 27 6 0 1.184583 9.333649 1.985232 28 6 0 1.282276 9.804228 0.685244 29 6 0 0.309713 10.598754 0.100007 30 6 0 -0.808912 10.930245 0.857695 31 6 0 -0.906898 10.458822 2.156517 32 1 0 4.087933 11.846415 5.849078 33 1 0 0.759610 12.563170 3.444147 34 1 0 0.950642 7.998403 5.337902 35 1 0 -2.200195 8.967649 4.159206 36 1 0 -2.764493 6.973699 8.929631 37 1 0 -1.074255 6.730921 10.481458 38 1 0 0.572482 5.714930 12.002220 39 1 0 3.194893 4.963846 8.667105 40 1 0 1.523995 5.964205 7.138848 41 1 0 1.969307 8.715227 2.401449 42 1 0 0.427160 10.945754 -0.919570 43 1 0 -1.602863 11.548994 0.456791 44 1 0 -0.934214 11.068712 4.899861 45 1 0 -0.169436 10.100327 6.175905 46 1 0 -0.466177 6.498428 3.639059 47 1 0 -2.241498 6.527319 3.604187 48 1 0 -1.320633 7.449041 2.403773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880640 0.000000 3 F 8.718415 5.416207 0.000000 4 O 4.660281 4.225795 4.799834 0.000000 5 N 5.518326 3.832710 5.505784 2.838064 0.000000 6 N 6.051627 5.135911 6.058155 3.064100 1.348766 7 N 7.705973 5.241988 5.406282 4.455953 2.189214 8 N 2.555058 5.230205 7.440536 2.786016 4.417216 9 N 9.339714 12.652183 13.230711 9.038920 10.214086 10 C 7.325699 5.779016 5.957641 4.025193 2.084257 11 C 6.644321 3.937579 5.087308 3.782350 1.343390 12 C 4.129807 2.988112 5.805505 2.419867 1.453138 13 C 4.041924 2.860674 4.884306 1.408051 2.484055 14 C 2.841546 2.974367 5.883988 2.444498 3.846225 15 C 3.697411 3.787968 5.606014 2.952828 5.034868 16 C 1.733953 4.195011 7.179052 2.951345 4.303214 17 C 1.716050 6.299926 9.550678 5.010708 6.010081 18 C 2.538024 6.313251 8.816030 4.108486 5.411318 19 C 8.184008 11.539601 12.330296 8.009880 9.221048 20 C 3.982934 7.601579 9.530993 4.788641 6.121231 21 C 4.694333 8.679398 10.883939 6.110201 7.122020 22 C 6.069406 9.907282 11.691730 6.997203 8.027416 23 C 6.751364 10.174033 11.278610 6.791511 8.052551 24 C 6.292911 9.282360 9.983471 5.638927 7.187159 25 C 4.976958 7.962840 9.035522 4.501949 6.167053 26 C 5.262002 2.367111 3.622127 2.356261 2.959925 27 C 6.426386 3.618966 2.346911 2.650718 3.586601 28 C 7.586867 4.069522 1.346700 4.035991 4.581082 29 C 7.824817 3.614450 2.352497 4.948202 5.049537 30 C 6.902623 2.343802 3.609974 4.796431 4.624672 31 C 5.584467 1.352084 4.064314 3.680105 3.615435 32 H 8.130729 6.852927 6.571310 4.744323 3.125867 33 H 6.787924 3.317056 4.923083 4.277862 2.132240 34 H 4.146350 4.761184 5.749744 0.975400 3.225628 35 H 2.835636 2.255327 6.224689 3.361499 4.113681 36 H 2.451620 7.209364 10.629645 6.075438 6.943866 37 H 4.416696 8.681285 11.401085 6.610346 7.380250 38 H 6.767140 10.765220 12.737759 8.018696 8.881069 39 H 7.119266 9.731439 9.835588 5.825981 7.504512 40 H 4.920679 7.353431 8.030948 3.651818 5.657388 41 H 6.582333 4.510996 2.582932 2.265315 3.725511 42 H 8.856772 4.504448 2.594206 5.991668 6.011557 43 H 7.334095 2.558332 4.510296 5.763158 5.354139 44 H 4.162158 2.302741 6.149517 3.363953 2.079987 45 H 3.597803 3.840492 6.739112 2.705384 2.050875 46 H 4.177636 4.638940 5.514241 2.621116 5.166928 47 H 3.439530 4.351167 6.573416 3.942083 5.946986 48 H 4.598450 3.460454 4.866507 3.333150 5.207532 6 7 8 9 10 6 N 0.000000 7 N 2.257968 0.000000 8 N 4.516499 6.473770 0.000000 9 N 9.265959 11.384076 7.626503 0.000000 10 C 1.319615 1.359978 5.802746 10.080019 0.000000 11 C 2.200794 1.323215 5.689646 11.410857 2.091501 12 C 2.439775 3.606129 3.376404 10.028674 3.480254 13 C 3.282223 4.369087 2.973737 10.015433 4.259212 14 C 4.623254 5.862043 2.482036 10.052521 5.719640 15 C 5.726686 6.856367 3.185394 10.384799 6.736314 16 C 4.779770 6.456580 1.302441 8.884132 6.038090 17 C 6.174272 8.148115 2.309162 7.750061 7.492487 18 C 5.365370 7.459655 1.381985 6.857564 6.672543 19 C 8.342207 10.510694 6.485610 1.158484 9.237665 20 C 5.753849 7.974764 2.467386 5.383315 6.988882 21 C 6.684060 8.927344 3.732198 4.830157 7.887120 22 C 7.400293 9.655196 4.877564 3.507954 8.503839 23 C 7.292172 9.514374 5.080980 2.595889 8.301632 24 C 6.451814 8.627864 4.252549 3.505983 7.453012 25 C 5.624815 7.813852 2.871698 4.829031 6.750412 26 C 3.958284 4.253199 4.432310 11.360648 4.557129 27 C 4.297407 4.310331 5.204348 11.556773 4.628345 28 C 5.357516 4.833465 6.552585 12.880921 5.435786 29 C 6.051425 5.286259 7.218942 13.955224 6.113735 30 C 5.817203 5.237555 6.686973 13.801309 6.060765 31 C 4.838697 4.738842 5.354142 12.566998 5.330671 32 H 2.100460 2.153340 6.435451 9.823669 1.081044 33 H 3.228950 2.153311 6.160004 12.335265 3.152399 34 H 3.233876 5.001059 1.954010 8.173248 4.361763 35 H 5.100899 6.094196 3.320327 10.939168 6.136439 36 H 7.060831 9.059125 3.352648 7.704434 8.370211 37 H 7.066544 9.261354 4.070111 5.636122 8.296019 38 H 8.240453 10.481328 5.835642 3.491184 9.318886 39 H 6.687882 8.758691 4.894699 3.487788 7.566905 40 H 5.187206 7.268521 2.527124 5.643358 6.281146 41 H 4.103289 4.404595 4.967323 10.772738 4.446758 42 H 6.987120 5.991640 8.293260 14.962552 6.920028 43 H 6.615193 5.912177 7.439718 14.700903 6.833783 44 H 3.267535 3.972376 4.062972 10.931574 4.132961 45 H 2.529425 4.200102 2.774206 9.168075 3.763604 46 H 5.626602 6.899388 2.993310 9.655809 6.624006 47 H 6.644441 7.854858 3.493656 10.582913 7.715145 48 H 6.029391 6.813622 4.186465 11.341442 6.887620 11 12 13 14 15 11 C 0.000000 12 C 2.526165 0.000000 13 C 3.345144 1.551477 0.000000 14 C 4.757472 2.549722 1.560996 0.000000 15 C 5.823939 3.916683 2.552678 1.534599 0.000000 16 C 5.461894 2.985492 2.526091 1.508319 2.485855 17 C 7.283822 4.822980 4.828816 3.916077 4.669870 18 C 6.732657 4.402256 4.279941 3.673426 4.354909 19 C 10.451957 8.957768 8.936382 8.925725 9.287280 20 C 7.458629 5.375214 5.295615 4.941640 5.496849 21 C 8.460530 6.414224 6.535951 6.146954 6.781934 22 C 9.343444 7.488803 7.603439 7.347322 7.902658 23 C 9.327384 7.665958 7.630433 7.540826 7.948492 24 C 8.432900 6.828257 6.608083 6.607628 6.897351 25 C 7.450692 5.634684 5.352799 5.244958 5.583647 26 C 3.206486 2.507387 1.523606 2.531085 2.984810 27 C 3.601712 3.570779 2.537754 3.624338 3.660181 28 C 4.225970 4.700019 3.806978 4.768137 4.657292 29 C 4.519926 5.056909 4.349122 5.120857 5.098984 30 C 4.207831 4.370473 3.843579 4.412824 4.634168 31 C 3.553244 3.092878 2.553533 3.110027 3.602274 32 H 3.135738 4.466427 5.183514 6.626746 7.586115 33 H 1.081329 2.855740 3.548501 4.813166 5.831076 34 H 4.368593 2.647056 1.927080 2.501896 3.097356 35 H 4.866889 2.748198 2.165180 1.092345 2.155853 36 H 8.216379 5.784585 5.888606 4.951492 5.667052 37 H 8.708836 6.570777 6.824247 6.307209 7.051048 38 H 10.188883 8.350876 8.564423 8.276780 8.879561 39 H 8.674712 7.283561 6.952593 7.088008 7.245118 40 H 6.885322 5.147799 4.639007 4.624946 4.815058 41 H 3.925879 3.826563 2.743166 3.877343 3.818612 42 H 5.343173 6.101911 5.432208 6.172340 6.066027 43 H 4.857205 5.047665 4.689203 5.083925 5.347099 44 H 2.733613 1.090479 2.191574 2.810018 4.224045 45 H 3.311203 1.090477 2.178907 2.771355 4.205196 46 H 6.021402 4.220826 2.782178 2.167334 1.092088 47 H 6.778447 4.711173 3.502333 2.167489 1.091662 48 H 5.764520 4.226309 2.807475 2.172946 1.092445 16 17 18 19 20 16 C 0.000000 17 C 2.431319 0.000000 18 C 2.225209 1.366889 0.000000 19 C 7.735171 6.604995 5.699095 0.000000 20 C 3.596814 2.534744 1.474332 4.224835 0.000000 21 C 4.715809 3.023211 2.501988 3.719680 1.402098 22 C 5.973299 4.401081 3.774108 2.454091 2.421423 23 C 6.314318 5.192561 4.261693 1.437409 2.787427 24 C 5.542502 4.939547 3.766225 2.453076 2.422495 25 C 4.158727 3.758879 2.488375 3.719140 1.401718 26 C 3.866110 6.252286 5.764774 10.309278 6.778947 27 C 4.883777 7.254227 6.577885 10.569788 7.404570 28 C 6.134276 8.540584 7.927844 11.913235 8.784876 29 C 6.579221 8.989770 8.563606 12.948059 9.570406 30 C 5.864992 8.206940 7.960706 12.744035 9.100814 31 C 4.518969 6.844028 6.602663 11.489854 7.764317 32 H 6.833363 8.119770 7.208465 9.074575 7.320150 33 H 5.713026 7.654555 7.245391 11.344509 8.122738 34 H 2.467460 4.226131 3.209784 7.117754 3.815066 35 H 2.119856 4.258677 4.327414 9.798766 5.702236 36 H 3.490028 1.080182 2.210936 6.598954 2.937143 37 H 4.818291 2.735767 2.726116 4.586693 2.162758 38 H 6.860326 5.065811 4.648219 2.676245 3.405316 39 H 6.187609 5.879031 4.637001 2.674767 3.406839 40 H 3.783305 4.029505 2.689415 4.593645 2.153263 41 H 4.917367 7.172333 6.321510 9.829317 6.962509 42 H 7.643811 10.055729 9.640671 13.970565 10.642433 43 H 6.503413 8.756690 8.651982 13.625561 9.866259 44 H 3.372937 5.136753 4.990053 9.843653 6.105924 45 H 2.608320 3.998910 3.568163 8.086100 4.484145 46 H 2.758278 4.779305 4.185267 8.594899 5.094222 47 H 2.698623 4.482240 4.411762 9.475971 5.612597 48 H 3.440071 5.705481 5.408549 10.260032 6.540163 21 22 23 24 25 21 C 0.000000 22 C 1.385978 0.000000 23 C 2.406560 1.400872 0.000000 24 C 2.795580 2.433382 1.399804 0.000000 25 C 2.420220 2.794204 2.405628 1.386828 0.000000 26 C 8.045655 9.090375 9.041544 7.943644 6.731145 27 C 8.732414 9.646144 9.399811 8.187190 7.098073 28 C 10.114244 11.031044 10.765096 9.532860 8.465333 29 C 10.859967 11.875744 11.737433 10.562792 9.415041 30 C 10.322534 11.436286 11.459781 10.381606 9.147264 31 C 8.962196 10.097699 10.178662 9.150897 7.886579 32 H 8.139038 8.592193 8.280086 7.473537 6.957996 33 H 9.145397 10.116604 10.166420 9.262391 8.197724 34 H 5.142041 6.031231 5.862651 4.749422 3.563460 35 H 6.793743 8.065724 8.390730 7.547088 6.171897 36 H 2.925142 4.245260 5.259225 5.281146 4.284388 37 H 1.084359 2.134988 3.386179 3.879765 3.407019 38 H 2.148087 1.083936 2.159969 3.414498 3.878110 39 H 3.879713 3.414744 2.158972 1.084153 2.149895 40 H 3.401211 3.877925 3.389945 2.143379 1.083756 41 H 8.311141 9.110328 8.730948 7.463292 6.475378 42 H 11.938370 12.944196 12.778860 11.584242 10.457239 43 H 11.038794 12.204506 12.312724 11.282895 10.016469 44 H 7.059918 8.215256 8.521196 7.758189 6.526429 45 H 5.423232 6.507529 6.780574 6.063923 4.886484 46 H 6.446882 7.440526 7.318361 6.171683 4.936062 47 H 6.803955 7.967141 8.121039 7.166797 5.849736 48 H 7.840920 8.947986 8.944066 7.840608 6.555146 26 27 28 29 30 26 C 0.000000 27 C 1.394751 0.000000 28 C 2.403552 1.385986 0.000000 29 C 2.825841 2.433097 1.385515 0.000000 30 C 2.445289 2.791860 2.381327 1.391150 0.000000 31 C 1.394821 2.381102 2.717650 2.393524 1.385200 32 H 5.522320 5.447269 6.221529 6.991668 7.052117 33 H 3.060764 3.569151 3.936558 3.904435 3.437505 34 H 3.196171 3.616353 5.001821 5.882870 5.635955 35 H 2.757247 4.039411 4.989577 5.043534 4.085025 36 H 7.306112 8.330021 9.610315 10.027663 9.199713 37 H 8.342280 9.168555 10.533958 11.164678 10.503407 38 H 10.066821 10.668170 12.054050 12.867924 12.381769 39 H 8.172845 8.233101 9.528773 10.652306 10.612034 40 H 5.916727 6.166694 7.513535 8.514623 8.340077 41 H 2.152436 1.082347 2.145529 3.405666 3.874014 42 H 3.908974 3.407411 2.147029 1.083393 2.164899 43 H 3.411472 3.874757 3.379412 2.165225 1.083482 44 H 2.754032 3.999351 4.926941 4.980644 4.046478 45 H 3.456914 4.470224 5.687047 6.115108 5.420429 46 H 3.328062 3.674048 4.765545 5.471706 5.243516 47 H 3.985645 4.715351 5.628085 5.946809 5.383426 48 H 2.636616 3.162758 3.908374 4.229192 3.843306 31 32 33 34 35 31 C 0.000000 32 H 6.364649 0.000000 33 H 2.977166 4.168352 0.000000 34 H 4.430048 4.991101 4.945695 0.000000 35 H 2.811935 7.119235 4.711637 3.500933 0.000000 36 H 7.840396 8.954826 8.587900 5.268089 5.201079 37 H 9.123042 8.618319 9.322121 5.671233 6.800115 38 H 11.028642 9.370948 10.962391 7.054813 8.932009 39 H 9.455538 7.490564 9.537275 5.032772 8.090647 40 H 7.136837 6.545050 7.601410 2.776707 5.636358 41 H 3.372339 5.116548 4.166204 3.189714 4.531906 42 H 3.388086 7.747712 4.665682 6.936633 6.050609 43 H 2.135863 7.845405 3.941336 6.553803 4.552804 44 H 2.810453 5.169893 2.687293 3.629237 2.562371 45 H 4.102176 4.613115 3.793577 2.524858 3.077989 46 H 4.251692 7.363767 6.190447 2.672708 3.061767 47 H 4.397001 8.567031 6.742682 3.919134 2.502990 48 H 3.048130 7.775578 5.618194 3.750946 2.482205 36 37 38 39 40 36 H 0.000000 37 H 2.307382 0.000000 38 H 4.707516 2.461036 0.000000 39 H 6.294657 4.963876 4.308615 0.000000 40 H 4.755745 4.302534 4.961845 2.475518 0.000000 41 H 8.249785 8.859306 10.155182 7.404956 5.496305 42 H 11.089213 12.247552 13.941138 11.633912 9.537137 43 H 9.699058 11.134955 13.117369 11.566845 9.252945 44 H 6.029768 7.070380 9.020899 8.277140 6.091949 45 H 4.908475 5.541605 7.329945 6.626328 4.571922 46 H 5.787771 6.873299 8.463755 6.406217 4.061367 47 H 5.369649 6.978594 8.894123 7.591570 5.195177 48 H 6.700560 8.113285 9.935855 8.111442 5.719928 41 42 43 44 45 41 H 0.000000 42 H 4.287498 0.000000 43 H 4.957049 2.525720 0.000000 44 H 4.495709 5.977812 4.518699 0.000000 45 H 4.554036 7.170526 6.071377 1.775090 0.000000 46 H 3.518161 6.431008 6.076767 4.764050 4.415576 47 H 4.895345 6.863577 5.960803 4.900206 4.865548 48 H 3.525187 5.130926 4.547528 4.413819 4.752215 46 47 48 46 H 0.000000 47 H 1.775899 0.000000 48 H 1.777552 1.771597 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340671 0.0721610 0.0649186 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9210306222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.048391 -0.002094 0.000922 Rot= 0.999999 -0.000164 -0.000791 0.001208 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3557 2386. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2959 2749. Error on total polarization charges = 0.01062 SCF Done: E(RM062X) = -1794.88253097 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000456861 0.000771098 -0.000253270 2 9 -0.001001704 0.000247392 0.000543202 3 9 -0.001851314 0.000562414 0.000951877 4 8 -0.002495782 0.000763069 0.000434467 5 7 -0.000829619 -0.002049900 0.001180384 6 7 -0.000317321 -0.000844706 0.000409502 7 7 -0.001734504 -0.000545642 -0.000426756 8 7 -0.000790960 0.000766224 0.000406167 9 7 -0.000842999 0.000678286 -0.000761066 10 6 -0.001464050 0.000361933 -0.000876690 11 6 0.002562730 0.001833841 0.000217044 12 6 0.001807179 0.000108598 -0.000398476 13 6 0.001095844 -0.000270119 0.000194302 14 6 0.000765890 0.000117107 0.000278430 15 6 -0.000118375 -0.000231437 0.000176755 16 6 0.000553246 -0.000512565 -0.000490753 17 6 0.000053966 -0.000140041 -0.000086199 18 6 0.000516981 -0.000156273 -0.000169207 19 6 0.001209287 -0.001115748 0.001211922 20 6 0.000450982 -0.000077129 0.000195867 21 6 0.000657435 -0.000424654 -0.000918539 22 6 0.000327823 0.000028802 -0.001214983 23 6 0.000188416 0.000069621 0.000255522 24 6 -0.001248133 0.000420696 0.000716445 25 6 -0.000711950 0.000225743 0.000273957 26 6 0.000123139 0.000156188 -0.000693087 27 6 -0.000294931 -0.000123731 0.000279050 28 6 0.001854380 -0.000402647 -0.001294972 29 6 0.000060510 -0.000150811 -0.000030337 30 6 0.000095831 -0.000160919 0.000245533 31 6 0.000920288 0.000314558 -0.000400843 32 1 -0.000234646 -0.000020529 -0.000125373 33 1 0.000186587 -0.000090448 -0.000386580 34 1 0.001100899 -0.000440159 -0.000327937 35 1 -0.000289736 0.000531932 -0.000138663 36 1 0.000224136 -0.000094555 -0.000166029 37 1 -0.000181556 0.000261273 -0.000157449 38 1 0.000429899 -0.000167747 0.000066792 39 1 0.000052180 -0.000011239 0.000379197 40 1 -0.000312423 0.000252873 -0.000120604 41 1 -0.000019647 0.000226199 0.000229864 42 1 0.000206054 -0.000096796 0.000096971 43 1 -0.000162845 -0.000003646 0.000141953 44 1 -0.000300656 0.000206883 -0.000498017 45 1 0.000070570 -0.000429848 0.000752824 46 1 0.000223217 0.000220456 0.000002709 47 1 -0.000131069 -0.000360873 0.000076775 48 1 0.000053612 -0.000203024 0.000218320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562730 RMS 0.000695878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002737433 RMS 0.000476605 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.36D-04 DEPred=-3.99D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 4.2426D-01 7.6218D-01 Trust test= 5.90D-01 RLast= 2.54D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00256 0.00309 0.00399 0.00615 0.00752 Eigenvalues --- 0.01063 0.01106 0.01180 0.01378 0.01498 Eigenvalues --- 0.01597 0.01690 0.01721 0.01764 0.01794 Eigenvalues --- 0.02026 0.02100 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02198 0.02208 0.02209 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02288 0.02369 0.02470 Eigenvalues --- 0.02533 0.02567 0.02636 0.04254 0.04543 Eigenvalues --- 0.04823 0.05347 0.05406 0.05610 0.05654 Eigenvalues --- 0.05879 0.06633 0.07374 0.09434 0.12619 Eigenvalues --- 0.15665 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16046 0.16454 0.16660 Eigenvalues --- 0.17524 0.18505 0.19436 0.21994 0.22120 Eigenvalues --- 0.22360 0.22798 0.23271 0.23542 0.23730 Eigenvalues --- 0.23749 0.24382 0.24630 0.24930 0.24977 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25111 Eigenvalues --- 0.26717 0.27100 0.28137 0.28990 0.29015 Eigenvalues --- 0.30657 0.31161 0.33165 0.34083 0.34517 Eigenvalues --- 0.34536 0.34628 0.34725 0.34784 0.35004 Eigenvalues --- 0.35330 0.35397 0.35493 0.35502 0.35531 Eigenvalues --- 0.35550 0.35604 0.35730 0.35817 0.36035 Eigenvalues --- 0.36143 0.39521 0.40112 0.41937 0.42562 Eigenvalues --- 0.43070 0.43149 0.44783 0.45768 0.46606 Eigenvalues --- 0.46741 0.46858 0.46889 0.47057 0.47476 Eigenvalues --- 0.47858 0.48070 0.48351 0.49688 0.52306 Eigenvalues --- 0.52554 0.53932 0.54188 0.57100 0.60205 Eigenvalues --- 0.64252 0.65015 1.29916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.70443318D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47337 0.27731 0.27306 -0.02374 Iteration 1 RMS(Cart)= 0.04537297 RMS(Int)= 0.00019446 Iteration 2 RMS(Cart)= 0.00059980 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27670 0.00005 0.00212 -0.00086 0.00125 3.27795 R2 3.24286 0.00046 0.00046 0.00072 0.00118 3.24405 R3 2.55507 0.00116 0.00099 0.00069 0.00168 2.55675 R4 2.54489 -0.00214 -0.00255 -0.00097 -0.00351 2.54138 R5 2.66083 -0.00129 -0.00227 -0.00069 -0.00295 2.65788 R6 1.84324 -0.00027 -0.00163 0.00028 -0.00135 1.84189 R7 2.54880 -0.00103 0.00054 -0.00143 -0.00089 2.54791 R8 2.53864 0.00138 0.00116 0.00123 0.00239 2.54103 R9 2.74603 -0.00226 -0.00263 -0.00171 -0.00435 2.74168 R10 2.49371 -0.00004 -0.00019 -0.00001 -0.00020 2.49351 R11 2.56999 -0.00038 -0.00008 -0.00038 -0.00046 2.56953 R12 2.50051 -0.00274 -0.00139 -0.00221 -0.00360 2.49691 R13 2.46126 -0.00075 -0.00116 -0.00007 -0.00123 2.46002 R14 2.61157 -0.00077 -0.00023 -0.00063 -0.00086 2.61071 R15 2.18922 -0.00131 -0.00030 -0.00040 -0.00070 2.18852 R16 2.04288 -0.00027 0.00001 -0.00052 -0.00051 2.04237 R17 2.04342 0.00011 0.00023 -0.00000 0.00023 2.04365 R18 2.93187 -0.00126 -0.00038 -0.00138 -0.00177 2.93010 R19 2.06071 0.00046 0.00010 0.00090 0.00100 2.06171 R20 2.06070 0.00084 0.00067 0.00047 0.00114 2.06184 R21 2.94986 -0.00100 -0.00153 0.00013 -0.00140 2.94846 R22 2.87920 0.00011 0.00135 -0.00105 0.00030 2.87950 R23 2.89997 0.00016 -0.00005 0.00019 0.00014 2.90011 R24 2.85031 -0.00103 -0.00121 -0.00063 -0.00185 2.84846 R25 2.06423 0.00057 0.00047 0.00033 0.00080 2.06504 R26 2.06375 0.00005 -0.00011 -0.00004 -0.00014 2.06360 R27 2.06294 0.00032 0.00008 0.00045 0.00053 2.06347 R28 2.06442 -0.00027 0.00002 -0.00026 -0.00024 2.06418 R29 2.58305 0.00003 0.00006 -0.00004 0.00002 2.58306 R30 2.04125 -0.00023 -0.00007 -0.00034 -0.00041 2.04084 R31 2.78608 -0.00009 -0.00021 0.00012 -0.00009 2.78600 R32 2.71631 0.00070 0.00018 0.00085 0.00103 2.71734 R33 2.64958 -0.00106 -0.00039 -0.00104 -0.00143 2.64815 R34 2.64886 -0.00132 -0.00034 -0.00135 -0.00169 2.64717 R35 2.61912 0.00018 -0.00030 0.00033 0.00004 2.61916 R36 2.04914 0.00019 0.00023 0.00017 0.00041 2.04955 R37 2.64726 -0.00101 -0.00007 -0.00118 -0.00125 2.64602 R38 2.04834 -0.00001 0.00014 -0.00007 0.00007 2.04841 R39 2.64525 -0.00073 -0.00020 -0.00078 -0.00098 2.64427 R40 2.62072 0.00034 -0.00024 0.00050 0.00026 2.62098 R41 2.04875 -0.00009 0.00014 -0.00020 -0.00006 2.04869 R42 2.04800 0.00007 0.00005 0.00004 0.00009 2.04809 R43 2.63570 -0.00040 0.00007 -0.00057 -0.00050 2.63519 R44 2.63583 -0.00003 -0.00014 0.00015 0.00001 2.63583 R45 2.61913 0.00015 0.00050 -0.00013 0.00037 2.61950 R46 2.04534 -0.00005 -0.00011 0.00008 -0.00003 2.04531 R47 2.61824 -0.00023 0.00033 -0.00033 -0.00001 2.61824 R48 2.62889 0.00024 -0.00018 0.00033 0.00015 2.62904 R49 2.04732 -0.00010 0.00003 -0.00016 -0.00013 2.04719 R50 2.61765 -0.00033 -0.00022 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2.07397 A74 2.14291 -0.00016 -0.00100 0.00002 -0.00098 2.14193 A75 2.06125 0.00009 0.00075 0.00001 0.00076 2.06201 A76 2.10028 -0.00027 -0.00157 -0.00030 -0.00186 2.09842 A77 2.12165 0.00018 0.00082 0.00029 0.00111 2.12276 A78 2.07884 0.00003 -0.00020 0.00020 0.00000 2.07885 A79 2.12208 0.00019 0.00082 0.00028 0.00110 2.12318 A80 2.08227 -0.00023 -0.00062 -0.00049 -0.00111 2.08116 A81 2.07723 0.00018 0.00016 0.00080 0.00097 2.07820 A82 2.05585 0.00004 -0.00020 -0.00013 -0.00033 2.05552 A83 2.15001 -0.00022 0.00006 -0.00069 -0.00064 2.14937 A84 3.14289 -0.00009 -0.00218 0.00316 0.00097 3.14386 A85 3.14573 -0.00027 -0.00200 -0.00459 -0.00659 3.13914 D1 0.00594 -0.00029 -0.00335 -0.00338 -0.00673 -0.00079 D2 3.11290 -0.00001 0.00680 -0.00468 0.00213 3.11503 D3 0.00338 0.00023 0.00183 0.00320 0.00503 0.00841 D4 -3.11737 0.00013 0.00225 0.00176 0.00401 -3.11336 D5 1.24766 -0.00026 -0.02912 0.00667 -0.02245 1.22521 D6 -0.87374 0.00049 -0.02608 0.00486 -0.02122 -0.89496 D7 -2.97084 -0.00016 -0.02815 0.00483 -0.02332 -2.99416 D8 0.00573 0.00006 0.00020 0.00137 0.00157 0.00730 D9 3.08132 0.00006 -0.00411 0.00350 -0.00063 3.08068 D10 -0.00771 -0.00001 0.00034 -0.00128 -0.00095 -0.00866 D11 -3.13111 -0.00023 -0.00315 -0.00283 -0.00598 -3.13710 D12 -3.07637 -0.00000 0.00535 -0.00364 0.00170 -3.07467 D13 0.08342 -0.00022 0.00186 -0.00519 -0.00333 0.08008 D14 -1.56205 -0.00010 -0.00609 0.00064 -0.00544 -1.56749 D15 2.58022 0.00014 -0.00454 0.00131 -0.00324 2.57698 D16 0.53116 -0.00015 -0.00604 0.00029 -0.00575 0.52541 D17 1.49936 -0.00009 -0.01156 0.00334 -0.00822 1.49115 D18 -0.64156 0.00015 -0.01002 0.00401 -0.00601 -0.64757 D19 -2.69062 -0.00014 -0.01152 0.00299 -0.00852 -2.69914 D20 -0.00207 -0.00010 -0.00067 -0.00108 -0.00176 -0.00383 D21 3.13124 0.00002 -0.00025 0.00030 0.00005 3.13129 D22 -0.00234 0.00009 0.00086 0.00036 0.00122 -0.00112 D23 -3.13551 -0.00002 0.00042 -0.00104 -0.00062 -3.13613 D24 0.00593 -0.00005 -0.00068 0.00055 -0.00013 0.00579 D25 3.12840 0.00019 0.00297 0.00221 0.00517 3.13357 D26 -0.01349 0.00026 0.00387 0.00255 0.00642 -0.00707 D27 -3.11982 -0.00003 -0.00644 0.00384 -0.00259 -3.12240 D28 0.01639 -0.00009 -0.00243 -0.00001 -0.00244 0.01395 D29 -3.13778 -0.00009 -0.00239 -0.00082 -0.00321 -3.14099 D30 0.95644 0.00003 0.00516 -0.01417 -0.00902 0.94742 D31 3.08543 -0.00025 0.00105 -0.01164 -0.01059 3.07484 D32 -1.08272 0.00006 0.00278 -0.01169 -0.00890 -1.09163 D33 3.07709 -0.00001 0.00593 -0.01482 -0.00889 3.06819 D34 -1.07711 -0.00029 0.00182 -0.01229 -0.01047 -1.08757 D35 1.03793 0.00002 0.00355 -0.01233 -0.00878 1.02915 D36 -1.10248 0.00007 0.00553 -0.01332 -0.00779 -1.11027 D37 1.02651 -0.00021 0.00143 -0.01079 -0.00936 1.01714 D38 3.14154 0.00011 0.00316 -0.01083 -0.00768 3.13387 D39 -1.04686 0.00050 0.02913 0.00820 0.03733 -1.00953 D40 1.08247 0.00038 0.02645 0.00719 0.03363 1.11609 D41 -3.13626 0.00000 0.02550 0.00712 0.03262 -3.10364 D42 3.11906 0.00063 0.03089 0.00672 0.03762 -3.12651 D43 -1.03480 0.00051 0.02820 0.00571 0.03391 -1.00089 D44 1.02966 0.00013 0.02725 0.00564 0.03290 1.06256 D45 1.01479 0.00067 0.03080 0.00722 0.03803 1.05282 D46 -3.13907 0.00055 0.02811 0.00621 0.03432 -3.10475 D47 -1.07460 0.00017 0.02716 0.00614 0.03331 -1.04129 D48 -0.02001 -0.00002 -0.00679 0.01305 0.00626 -0.01375 D49 -3.13434 0.00007 -0.00569 0.01793 0.01223 -3.12211 D50 2.04875 0.00025 -0.00497 0.01167 0.00670 2.05545 D51 -1.06558 0.00035 -0.00388 0.01655 0.01267 -1.05291 D52 -2.12223 -0.00029 -0.00543 0.01192 0.00650 -2.11573 D53 1.04663 -0.00019 -0.00433 0.01680 0.01247 1.05910 D54 1.02975 -0.00048 -0.00686 -0.00446 -0.01131 1.01844 D55 3.12347 -0.00051 -0.00665 -0.00431 -0.01096 3.11251 D56 -1.07025 -0.00030 -0.00536 -0.00326 -0.00862 -1.07887 D57 -1.11181 0.00014 -0.00093 -0.00518 -0.00611 -1.11792 D58 0.98191 0.00011 -0.00073 -0.00503 -0.00576 0.97615 D59 3.07138 0.00031 0.00056 -0.00398 -0.00342 3.06795 D60 3.10799 -0.00004 -0.00355 -0.00430 -0.00785 3.10013 D61 -1.08147 -0.00007 -0.00335 -0.00416 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0.00021 -0.00053 -0.01135 D80 3.11500 -0.00007 -0.00153 -0.00100 -0.00253 3.11248 D81 -3.13392 0.00002 0.00106 0.00009 0.00114 -3.13278 D82 -0.00149 0.00005 0.00151 0.00054 0.00206 0.00057 D83 0.00721 0.00002 0.00069 0.00003 0.00072 0.00793 D84 3.13965 0.00005 0.00115 0.00048 0.00163 3.14128 D85 0.00735 -0.00001 0.00011 -0.00039 -0.00028 0.00706 D86 3.14017 -0.00003 -0.00006 -0.00067 -0.00073 3.13944 D87 -3.11867 0.00005 0.00089 0.00082 0.00171 -3.11696 D88 0.01415 0.00004 0.00073 0.00054 0.00127 0.01542 D89 3.13725 0.00003 0.00081 0.00023 0.00104 3.13830 D90 -0.00023 0.00003 0.00059 0.00034 0.00093 0.00070 D91 0.00442 0.00004 0.00096 0.00050 0.00146 0.00588 D92 -3.13307 0.00004 0.00074 0.00061 0.00135 -3.13171 D93 -3.14080 -0.00002 -0.00086 0.00000 -0.00085 3.14153 D94 0.00545 -0.00005 -0.00105 -0.00057 -0.00163 0.00382 D95 -0.00332 -0.00002 -0.00063 -0.00011 -0.00075 -0.00406 D96 -3.14025 -0.00005 -0.00083 -0.00069 -0.00152 3.14142 D97 -0.00023 -0.00000 -0.00001 -0.00007 -0.00009 -0.00031 D98 -3.13263 -0.00003 -0.00046 -0.00052 -0.00098 -3.13361 D99 3.13669 0.00002 0.00018 0.00050 0.00068 3.13737 D100 0.00429 -0.00001 -0.00027 0.00005 -0.00021 0.00408 D101 -3.11177 0.00000 0.00076 0.00127 0.00204 -3.10973 D102 0.02932 -0.00007 -0.00132 0.00083 -0.00049 0.02883 D103 0.00383 -0.00010 -0.00029 -0.00338 -0.00366 0.00017 D104 -3.13826 -0.00017 -0.00237 -0.00382 -0.00619 3.13873 D105 -0.01545 -0.00010 -0.00345 0.00078 -0.00267 -0.01812 D106 3.11022 0.00001 -0.00122 -0.00097 -0.00219 3.10803 D107 -3.13070 -0.00000 -0.00240 0.00553 0.00313 -3.12757 D108 -0.00503 0.00012 -0.00017 0.00377 0.00361 -0.00142 D109 3.13846 0.00006 0.00028 0.00155 0.00183 3.14030 D110 -0.00053 0.00002 0.00071 0.00077 0.00147 0.00095 D111 -0.00263 0.00012 0.00237 0.00200 0.00437 0.00174 D112 3.14157 0.00009 0.00279 0.00121 0.00401 -3.13761 D113 -3.14084 0.00001 -0.00022 0.00089 0.00067 -3.14017 D114 0.00145 -0.00003 -0.00014 -0.00089 -0.00103 0.00042 D115 -0.00186 0.00004 -0.00064 0.00168 0.00104 -0.00083 D116 3.14043 -0.00000 -0.00056 -0.00010 -0.00066 3.13977 D117 0.00079 -0.00003 0.00018 -0.00136 -0.00119 -0.00040 D118 3.14034 -0.00001 0.00092 -0.00202 -0.00111 3.13923 D119 -3.14151 0.00001 0.00009 0.00044 0.00054 -3.14098 D120 -0.00196 0.00004 0.00084 -0.00022 0.00062 -0.00135 D121 3.12858 0.00007 0.00244 -0.00313 -0.00069 3.12789 D122 0.00273 -0.00005 0.00022 -0.00140 -0.00117 0.00156 D123 -0.01101 0.00004 0.00171 -0.00248 -0.00077 -0.01178 D124 -3.13687 -0.00007 -0.00050 -0.00075 -0.00125 -3.13812 Item Value Threshold Converged? Maximum Force 0.002737 0.000002 NO RMS Force 0.000477 0.000001 NO Maximum Displacement 0.172882 0.000006 NO RMS Displacement 0.045468 0.000004 NO Predicted change in Energy=-1.371965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977305 7.891066 6.642012 2 9 0 -1.996178 10.834740 2.914404 3 9 0 2.326749 9.528333 -0.075549 4 8 0 1.104701 8.391652 4.422949 5 7 0 1.150240 11.149211 5.060920 6 7 0 2.202610 10.863716 5.853954 7 7 0 2.724860 12.525851 4.415035 8 7 0 -0.482027 7.359927 6.491349 9 7 0 3.725921 4.293919 12.065758 10 6 0 3.119066 11.714244 5.432276 11 6 0 1.479912 12.134766 4.207637 12 6 0 -0.075182 10.376735 5.141860 13 6 0 -0.045228 9.163286 4.177066 14 6 0 -1.334464 8.304072 4.361515 15 6 0 -1.321648 7.082502 3.432631 16 6 0 -1.465920 7.847155 5.791909 17 6 0 -2.208689 7.206115 8.015711 18 6 0 -0.881501 6.998002 7.763374 19 6 0 2.945477 4.751322 11.342627 20 6 0 0.105048 6.426382 8.697979 21 6 0 -0.156768 6.366545 10.073342 22 6 0 0.769192 5.814648 10.944548 23 6 0 1.979625 5.321210 10.442587 24 6 0 2.258001 5.382996 9.072663 25 6 0 1.322167 5.933809 8.209825 26 6 0 0.057126 9.666651 2.742490 27 6 0 1.161916 9.348183 1.953436 28 6 0 1.250348 9.849262 0.664018 29 6 0 0.278607 10.666734 0.109850 30 6 0 -0.828018 10.991096 0.888113 31 6 0 -0.916582 10.489035 2.175823 32 1 0 4.103348 11.754952 5.876806 33 1 0 0.788630 12.532634 3.477318 34 1 0 0.976645 7.959649 5.287234 35 1 0 -2.197699 8.930450 4.123557 36 1 0 -2.770409 6.981567 8.910347 37 1 0 -1.082447 6.767894 10.471258 38 1 0 0.564808 5.771509 12.008202 39 1 0 3.197641 4.998861 8.692096 40 1 0 1.526630 5.978812 7.146432 41 1 0 1.946213 8.715477 2.348413 42 1 0 0.389691 11.037239 -0.902070 43 1 0 -1.620410 11.627573 0.512491 44 1 0 -0.920944 11.028396 4.917522 45 1 0 -0.156330 10.029908 6.173162 46 1 0 -0.439395 6.471198 3.633695 47 1 0 -2.215352 6.476346 3.594524 48 1 0 -1.302038 7.397379 2.386866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850039 0.000000 3 F 8.714313 5.416108 0.000000 4 O 4.673071 4.226090 4.798118 0.000000 5 N 5.491082 3.821828 5.513142 2.830761 0.000000 6 N 6.024052 5.125585 6.079282 3.060111 1.348294 7 N 7.678239 5.234497 5.413775 4.440336 2.189003 8 N 2.555625 5.211670 7.464272 2.803647 4.366817 9 N 9.342897 12.620302 13.295416 9.059510 10.133949 10 C 7.296978 5.768789 5.978470 4.014476 2.081693 11 C 6.618304 3.930104 5.084910 3.768029 1.344653 12 C 4.105036 2.976836 5.806067 2.418575 1.450837 13 C 4.036283 2.862565 4.883060 1.406490 2.480773 14 C 2.840804 2.989360 5.881397 2.441510 3.841580 15 C 3.700689 3.847445 5.621407 2.929467 5.029878 16 C 1.734614 4.181730 7.185942 2.962874 4.275770 17 C 1.716676 6.263817 9.561976 5.029114 5.963321 18 C 2.539175 6.282958 8.839919 4.128644 5.353855 19 C 8.187376 11.509251 12.392635 8.032584 9.144162 20 C 3.984119 7.569578 9.567280 4.810143 6.051920 21 C 4.696128 8.637047 10.916261 6.133458 7.050287 22 C 6.071208 9.865688 11.732859 7.020311 7.951090 23 C 6.754234 10.142956 11.333647 6.813893 7.975952 24 C 6.293402 9.259790 10.043821 5.657027 7.111291 25 C 4.977384 7.941789 9.087200 4.519813 6.094718 26 C 5.250405 2.368553 3.621003 2.355203 2.961081 27 C 6.421766 3.620341 2.346502 2.648909 3.591698 28 C 7.579181 4.071282 1.344840 4.034279 4.586135 29 C 7.808613 3.615024 2.350578 4.945832 5.050309 30 C 6.880187 2.344121 3.608445 4.794536 4.620694 31 C 5.562631 1.352976 4.063351 3.678882 3.609898 32 H 8.102519 6.843014 6.598838 4.734699 3.123050 33 H 6.763262 3.309815 4.900458 4.259325 2.133639 34 H 4.180173 4.768033 5.748303 0.974686 3.202289 35 H 2.833853 2.264725 6.201660 3.359433 4.124348 36 H 2.452619 7.169219 10.640177 6.094387 6.896291 37 H 4.417593 8.630190 11.422687 6.633419 7.311128 38 H 6.770161 10.718774 12.776354 8.043177 8.804950 39 H 7.120229 9.716736 9.906875 5.840980 7.429946 40 H 4.919002 7.341680 8.086798 3.662947 5.587850 41 H 6.584503 4.511549 2.584789 2.262014 3.730191 42 H 8.840149 4.505425 2.590778 5.988840 6.012339 43 H 7.305729 2.557142 4.509176 5.760998 5.347292 44 H 4.128599 2.281690 6.142349 3.361586 2.079654 45 H 3.571046 3.827832 6.742673 2.708750 2.048669 46 H 4.184135 4.688438 5.545820 2.587528 5.142735 47 H 3.445169 4.416581 6.588986 3.921408 5.942490 48 H 4.599621 3.546206 4.875710 3.305542 5.219241 6 7 8 9 10 6 N 0.000000 7 N 2.259630 0.000000 8 N 4.459830 6.425105 0.000000 9 N 9.168926 11.282747 7.627664 0.000000 10 C 1.319508 1.359737 5.748876 9.971588 0.000000 11 C 2.201868 1.321310 5.644787 11.325788 2.088877 12 C 2.435686 3.603777 3.329830 9.969422 3.475124 13 C 3.279663 4.363125 2.966277 10.008184 4.253903 14 C 4.614114 5.856996 2.480776 10.052074 5.710493 15 C 5.707958 6.853422 3.183973 10.381957 6.720978 16 C 4.749906 6.430289 1.301789 8.884925 6.008811 17 C 6.124606 8.099652 2.308398 7.752635 7.441931 18 C 5.301073 7.400968 1.381527 6.859367 6.609198 19 C 8.248560 10.415541 6.487488 1.158114 9.134805 20 C 5.672581 7.900035 2.466857 5.385169 6.907286 21 C 6.602609 8.846314 3.731391 4.831229 7.801824 22 C 7.311765 9.565533 4.876927 3.508842 8.409059 23 C 7.198933 9.423036 5.082163 2.596066 8.201977 24 C 6.356213 8.540014 4.251964 3.507063 7.353812 25 C 5.534373 7.734533 2.870904 4.830682 6.660109 26 C 3.964502 4.253145 4.434592 11.368801 4.561037 27 C 4.312068 4.312753 5.219996 11.592185 4.640152 28 C 5.373208 4.838228 6.569299 12.922460 5.450372 29 C 6.060968 5.289149 7.227521 13.980003 6.123210 30 C 5.818978 5.236181 6.685906 13.803270 6.062329 31 C 4.837189 4.735271 5.348262 12.559582 5.328421 32 H 2.099436 2.152043 6.381189 9.701164 1.080775 33 H 3.230020 2.151359 6.120118 12.258278 3.150009 34 H 3.202775 4.966607 1.984259 8.181961 4.325273 35 H 5.108279 6.102742 3.319113 10.939161 6.142495 36 H 7.010245 9.008046 3.351328 7.705996 8.317519 37 H 6.991914 9.183001 4.068254 5.637675 8.216473 38 H 8.154001 10.389570 5.835633 3.489874 9.224052 39 H 6.591029 8.670199 4.894679 3.486777 7.465184 40 H 5.098013 7.194443 2.524146 5.645840 6.194301 41 H 4.119404 4.404108 4.989768 10.823323 4.458520 42 H 6.997188 5.995047 8.303322 14.992243 6.930495 43 H 6.612881 5.909156 7.433402 14.691620 6.831868 44 H 3.265060 3.973255 4.015874 10.864797 4.130017 45 H 2.522246 4.197856 2.708527 9.093741 3.756875 46 H 5.586050 6.876179 2.992966 9.653501 6.586886 47 H 6.623627 7.853372 3.489517 10.574664 7.698631 48 H 6.026504 6.828661 4.185762 11.339876 6.888832 11 12 13 14 15 11 C 0.000000 12 C 2.526214 0.000000 13 C 3.340161 1.550542 0.000000 14 C 4.755902 2.547677 1.560257 0.000000 15 C 5.828785 3.914985 2.552077 1.534674 0.000000 16 C 5.437963 2.958968 2.521564 1.507342 2.484291 17 C 7.238701 4.781600 4.821439 3.914451 4.669769 18 C 6.678763 4.351818 4.271933 3.672008 4.353872 19 C 10.371654 8.900514 8.930565 8.926133 9.284977 20 C 7.391824 5.318247 5.286954 4.939923 5.494529 21 C 8.387943 6.356712 6.526888 6.145401 6.780014 22 C 9.264716 7.429454 7.594436 7.345674 7.899871 23 C 9.249262 7.607777 7.623537 7.540563 7.946070 24 C 8.358247 6.769962 6.600176 6.605559 6.892907 25 C 7.382022 5.577148 5.344383 5.242645 5.579501 26 C 3.203524 2.505734 1.523766 2.532664 3.009176 27 C 3.598276 3.571327 2.536911 3.622282 3.672794 28 C 4.222969 4.699609 3.806651 4.768684 4.683518 29 C 4.515541 5.052761 4.348273 5.124532 5.142802 30 C 4.201637 4.363320 3.843288 4.420532 4.689920 31 C 3.546812 3.085116 2.553790 3.118643 3.653506 32 H 3.132539 4.460913 5.178468 6.616229 7.565472 33 H 1.081451 2.857407 3.540829 4.813529 5.844588 34 H 4.341705 2.640033 1.930139 2.513326 3.080761 35 H 4.878476 2.762926 2.165689 1.092771 2.158647 36 H 8.169220 5.743945 5.881365 4.950033 5.666963 37 H 8.637242 6.514661 6.813999 6.304944 7.049714 38 H 10.108277 8.292427 8.555874 8.276046 8.877941 39 H 8.601285 7.227522 6.945799 7.086489 7.240684 40 H 6.821618 5.091742 4.629119 4.620439 4.808652 41 H 3.919909 3.827422 2.740500 3.871005 3.810650 42 H 5.338750 6.097660 5.431250 6.176426 6.112140 43 H 4.850087 5.038193 4.688606 5.093369 5.410559 44 H 2.737169 1.091011 2.189472 2.811065 4.235038 45 H 3.312249 1.091080 2.178939 2.765606 4.189950 46 H 6.007424 4.202431 2.774520 2.165710 1.092012 47 H 6.785911 4.710372 3.502634 2.169060 1.091944 48 H 5.787684 4.239307 2.811195 2.173104 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.430624 0.000000 18 C 2.224698 1.366898 0.000000 19 C 7.736607 6.607557 5.701262 0.000000 20 C 3.596079 2.535124 1.474285 4.227059 0.000000 21 C 4.715587 3.024748 2.501985 3.720747 1.401339 22 C 5.972981 4.402504 3.774253 2.454658 2.421234 23 C 6.315140 5.194667 4.263315 1.437955 2.789103 24 C 5.541031 4.938849 3.765496 2.454459 2.421621 25 C 4.156999 3.758109 2.487565 3.721271 1.400822 26 C 3.863831 6.244599 5.762984 10.318207 6.780081 27 C 4.887994 7.259518 6.591986 10.605146 7.425817 28 C 6.138551 8.543919 7.941997 11.953876 8.807517 29 C 6.578692 8.981379 8.566322 12.972262 9.579492 30 C 5.859906 8.187489 7.950904 12.746407 9.094022 31 C 4.511915 6.822858 6.588570 11.483342 7.751606 32 H 6.804031 8.068993 7.143979 8.959169 7.234576 33 H 5.691576 7.612669 7.196650 11.272262 8.062810 34 H 2.496693 4.261309 3.241719 7.130038 3.839762 35 H 2.119535 4.257031 4.326084 9.799610 5.700732 36 H 3.489354 1.079965 2.209930 6.600101 2.936254 37 H 4.817486 2.736818 2.725063 4.588030 2.161318 38 H 6.861084 5.068566 4.649157 2.674203 3.405556 39 H 6.186491 5.878594 4.636647 2.673982 3.406168 40 H 3.778994 4.026726 2.686720 4.596511 2.151397 41 H 4.924866 7.187465 6.345667 9.879724 6.996202 42 H 7.643905 10.047682 9.644754 13.999193 10.653730 43 H 6.495204 8.728899 8.634479 13.616975 9.850473 44 H 3.343927 5.085951 4.934016 9.779205 6.043431 45 H 2.573868 3.947274 3.499586 8.012993 4.407769 46 H 2.757698 4.782527 4.186554 8.593193 5.093663 47 H 2.696158 4.481016 4.408015 9.467997 5.606426 48 H 3.438528 5.704603 5.407697 10.259077 6.538569 21 22 23 24 25 21 C 0.000000 22 C 1.385998 0.000000 23 C 2.406915 1.400212 0.000000 24 C 2.792819 2.430397 1.399286 0.000000 25 C 2.418100 2.792614 2.406814 1.386964 0.000000 26 C 8.042254 9.089484 9.048224 7.953908 6.739896 27 C 8.749970 9.668515 9.431375 8.222378 7.129238 28 C 10.131371 11.054362 10.800718 9.574352 8.501478 29 C 10.860587 11.881670 11.757276 10.590936 9.439237 30 C 10.305604 11.422722 11.459426 10.390436 9.154611 31 C 8.941087 10.078802 10.170241 9.149645 7.884875 32 H 8.049499 8.490337 8.170043 7.363467 6.860296 33 H 9.078654 10.044463 10.096439 9.196970 8.137922 34 H 5.170052 6.053864 5.877499 4.755049 3.572807 35 H 6.792566 8.064526 8.390876 7.545287 6.169838 36 H 2.926077 4.245992 5.259978 5.278890 4.282255 37 H 1.084574 2.135708 3.386739 3.877190 3.404695 38 H 2.149052 1.083972 2.157690 3.411046 3.876546 39 H 3.876914 3.411219 2.156779 1.084120 2.150376 40 H 3.398671 3.876383 3.391501 2.144823 1.083805 41 H 8.343533 9.148427 8.777119 7.511204 6.517918 42 H 11.940422 12.952290 12.802426 11.617072 10.485282 43 H 11.010474 12.179003 12.301921 11.283323 10.016320 44 H 6.992804 8.146458 8.456454 7.696846 6.467274 45 H 5.350854 6.433594 6.705381 5.985808 4.807492 46 H 6.446696 7.439107 7.316771 6.167861 4.932834 47 H 6.798891 7.960415 8.113454 7.156558 5.840325 48 H 7.839399 8.945890 8.942842 7.837825 6.552506 26 27 28 29 30 26 C 0.000000 27 C 1.394485 0.000000 28 C 2.403574 1.386182 0.000000 29 C 2.824891 2.432617 1.385512 0.000000 30 C 2.444657 2.791758 2.381934 1.391231 0.000000 31 C 1.394824 2.381418 2.718538 2.393386 1.384957 32 H 5.527825 5.462361 6.240547 7.005044 7.056125 33 H 3.047774 3.549970 3.915140 3.883496 3.419630 34 H 3.199233 3.616153 5.001967 5.883950 5.639037 35 H 2.744736 4.021311 4.970076 5.025596 4.073129 36 H 7.297061 8.334426 9.612081 10.016272 9.176352 37 H 8.332784 9.178690 10.541287 11.154022 10.475535 38 H 10.063961 10.688660 12.074293 12.869185 12.362865 39 H 8.188340 8.274679 9.579581 10.691141 10.630849 40 H 5.929107 6.201039 7.555026 8.546793 8.356669 41 H 2.151436 1.082333 2.146365 3.405801 3.873922 42 H 3.907931 3.406341 2.145845 1.083326 2.165572 43 H 3.410607 3.874698 3.380325 2.166009 1.083550 44 H 2.746222 3.993398 4.919061 4.968242 4.030652 45 H 3.456448 4.473098 5.688764 6.112157 5.413574 46 H 3.354355 3.696554 4.804740 5.525897 5.302709 47 H 4.008511 4.727214 5.654688 5.993508 5.443558 48 H 2.668968 3.172470 3.936319 4.286248 3.922468 31 32 33 34 35 31 C 0.000000 32 H 6.363923 0.000000 33 H 2.962758 4.165295 0.000000 34 H 4.434295 4.952595 4.921720 0.000000 35 H 2.804303 7.124247 4.723507 3.517536 0.000000 36 H 7.816189 8.901467 8.543940 5.303207 5.199952 37 H 9.093330 8.536523 9.254640 5.703880 6.798070 38 H 11.005691 9.269136 10.887557 7.080183 8.931853 39 H 9.462064 7.375021 9.473910 5.029133 8.089416 40 H 7.142713 6.450987 7.547160 2.771790 5.632102 41 H 3.372075 5.132368 4.145492 3.185594 4.513243 42 H 3.388260 7.762700 4.644824 6.937114 6.032419 43 H 2.135022 7.845604 3.925915 6.557174 4.543956 44 H 2.794251 5.166394 2.694357 3.626946 2.581059 45 H 4.094813 4.605264 3.797915 2.520808 3.094653 46 H 4.300710 7.320254 6.186558 2.637205 3.062600 47 H 4.449852 8.543914 6.761380 3.905675 2.510540 48 H 3.122731 7.770864 5.650736 3.731043 2.483668 36 37 38 39 40 36 H 0.000000 37 H 2.308964 0.000000 38 H 4.710055 2.463418 0.000000 39 H 6.292566 4.961255 4.304110 0.000000 40 H 4.751995 4.299349 4.960331 2.478237 0.000000 41 H 8.265104 8.885183 10.192486 7.457990 5.539529 42 H 11.077826 12.237120 13.943949 11.678810 9.573855 43 H 9.666016 11.094275 13.085108 11.578402 9.263992 44 H 5.978294 7.001568 8.950982 8.219821 6.037960 45 H 4.859833 5.474675 7.259594 6.550236 4.493439 46 H 5.791128 6.874141 8.463472 6.401815 4.055493 47 H 5.368548 6.975525 8.889099 7.580811 5.183244 48 H 6.699613 8.111835 9.934721 8.109003 5.715520 41 42 43 44 45 41 H 0.000000 42 H 4.287071 0.000000 43 H 4.956986 2.527841 0.000000 44 H 4.491158 5.965357 4.500285 0.000000 45 H 4.558192 7.167409 6.061292 1.777145 0.000000 46 H 3.518503 6.489167 6.142061 4.759008 4.381032 47 H 4.887241 6.914286 6.032249 4.913957 4.849407 48 H 3.505709 5.189184 4.637800 4.442267 4.751725 46 47 48 46 H 0.000000 47 H 1.776396 0.000000 48 H 1.776668 1.772253 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359741 0.0724372 0.0649744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6916539295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.004046 0.002410 0.000993 Rot= 1.000000 0.000089 -0.000067 -0.000044 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39661488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1275 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3223 2595. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88266102 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000061788 0.000022943 -0.000118721 2 9 -0.000515754 -0.000169083 0.000099579 3 9 -0.000628789 0.000205777 0.000343672 4 8 -0.000793388 0.000103133 0.000529051 5 7 -0.000599800 -0.000977338 0.000171345 6 7 -0.000074515 0.000244001 -0.000173889 7 7 -0.000561497 -0.000397661 0.000165048 8 7 -0.000130377 0.000020021 -0.000315982 9 7 -0.000402909 0.000101887 -0.000224423 10 6 0.000270665 0.000151570 -0.000105023 11 6 0.000481607 0.000572205 0.000124356 12 6 0.000560436 0.000268260 0.000061919 13 6 0.000281413 -0.000110399 0.000206192 14 6 0.000449014 0.000104544 0.000100987 15 6 -0.000022108 0.000004081 0.000049598 16 6 -0.000015301 -0.000089249 0.000071179 17 6 0.000022524 0.000133086 0.000109155 18 6 0.000169828 -0.000129763 -0.000154859 19 6 0.000630710 -0.000123294 0.000307737 20 6 0.000124190 -0.000026842 0.000053612 21 6 0.000219567 -0.000143301 -0.000236404 22 6 0.000018430 0.000038703 -0.000425565 23 6 -0.000017597 -0.000096251 0.000136105 24 6 -0.000423036 0.000143724 0.000176276 25 6 -0.000159060 0.000063889 0.000102275 26 6 0.000046117 -0.000064298 -0.000240094 27 6 -0.000125712 -0.000151755 0.000022082 28 6 0.000618028 -0.000153313 -0.000503485 29 6 0.000040180 -0.000016450 0.000000055 30 6 0.000023855 -0.000064594 0.000099978 31 6 0.000260184 0.000062501 -0.000186921 32 1 -0.000009803 0.000011816 -0.000007682 33 1 0.000060374 -0.000056823 -0.000140762 34 1 0.000141541 0.000126470 -0.000156149 35 1 -0.000125399 0.000354424 -0.000198632 36 1 0.000054740 -0.000005848 -0.000038087 37 1 -0.000059626 0.000083676 -0.000037485 38 1 0.000122915 -0.000056697 0.000034432 39 1 0.000032520 -0.000010813 0.000108005 40 1 -0.000069952 0.000057474 -0.000021477 41 1 -0.000027411 0.000103119 0.000061788 42 1 0.000064397 -0.000039110 0.000028448 43 1 -0.000060496 -0.000005282 0.000043488 44 1 0.000032502 0.000010198 -0.000076695 45 1 0.000075201 -0.000079379 0.000140502 46 1 0.000028130 0.000066947 -0.000015479 47 1 -0.000026836 -0.000094830 0.000017670 48 1 0.000082087 0.000007926 0.000013279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977338 RMS 0.000236533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740699 RMS 0.000168167 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-04 DEPred=-1.37D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 7.1352D-01 3.7431D-01 Trust test= 9.48D-01 RLast= 1.25D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00306 0.00619 0.00739 0.00811 Eigenvalues --- 0.01091 0.01106 0.01228 0.01485 0.01500 Eigenvalues --- 0.01640 0.01686 0.01764 0.01793 0.01831 Eigenvalues --- 0.02073 0.02099 0.02109 0.02151 0.02157 Eigenvalues --- 0.02184 0.02185 0.02196 0.02204 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02261 0.02268 0.02271 0.02366 0.02465 Eigenvalues --- 0.02514 0.02554 0.02813 0.04253 0.04575 Eigenvalues --- 0.04919 0.05349 0.05376 0.05594 0.05652 Eigenvalues --- 0.05867 0.06666 0.07502 0.09415 0.12646 Eigenvalues --- 0.15474 0.15820 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16102 0.16891 Eigenvalues --- 0.17295 0.18675 0.20261 0.21981 0.22088 Eigenvalues --- 0.22402 0.22838 0.23319 0.23505 0.23646 Eigenvalues --- 0.23786 0.24187 0.24571 0.24790 0.24970 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25162 Eigenvalues --- 0.26466 0.26925 0.28339 0.29025 0.29536 Eigenvalues --- 0.30751 0.31250 0.32958 0.34283 0.34523 Eigenvalues --- 0.34533 0.34612 0.34662 0.34928 0.35155 Eigenvalues --- 0.35375 0.35456 0.35493 0.35530 0.35548 Eigenvalues --- 0.35567 0.35606 0.35754 0.35828 0.36040 Eigenvalues --- 0.36672 0.38267 0.39734 0.41891 0.42546 Eigenvalues --- 0.43103 0.43208 0.44525 0.45733 0.45770 Eigenvalues --- 0.46721 0.46799 0.46876 0.47051 0.47211 Eigenvalues --- 0.47777 0.48006 0.48129 0.49607 0.52373 Eigenvalues --- 0.52577 0.53705 0.54126 0.56332 0.59544 Eigenvalues --- 0.62857 0.64833 1.29390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.90128408D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35215 0.45383 0.10979 -0.12113 0.20535 Iteration 1 RMS(Cart)= 0.02190349 RMS(Int)= 0.00009776 Iteration 2 RMS(Cart)= 0.00017499 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27795 -0.00008 0.00034 -0.00076 -0.00041 3.27753 R2 3.24405 0.00014 -0.00007 0.00075 0.00067 3.24472 R3 2.55675 0.00042 -0.00008 0.00101 0.00093 2.55768 R4 2.54138 -0.00074 -0.00000 -0.00150 -0.00150 2.53988 R5 2.65788 -0.00059 -0.00010 -0.00122 -0.00132 2.65656 R6 1.84189 -0.00021 -0.00016 -0.00009 -0.00026 1.84163 R7 2.54791 -0.00004 0.00019 -0.00078 -0.00059 2.54731 R8 2.54103 0.00029 0.00005 0.00088 0.00093 2.54196 R9 2.74168 -0.00060 0.00046 -0.00267 -0.00221 2.73948 R10 2.49351 0.00005 -0.00006 0.00011 0.00006 2.49357 R11 2.56953 -0.00023 0.00012 -0.00063 -0.00052 2.56901 R12 2.49691 -0.00048 0.00015 -0.00176 -0.00160 2.49531 R13 2.46002 -0.00032 0.00007 -0.00060 -0.00053 2.45949 R14 2.61071 -0.00022 0.00026 -0.00097 -0.00071 2.61000 R15 2.18852 -0.00045 0.00008 -0.00054 -0.00045 2.18806 R16 2.04237 -0.00001 0.00004 -0.00028 -0.00024 2.04213 R17 2.04365 0.00003 -0.00003 0.00014 0.00011 2.04375 R18 2.93010 -0.00012 0.00101 -0.00241 -0.00140 2.92870 R19 2.06171 -0.00000 -0.00021 0.00066 0.00046 2.06217 R20 2.06184 0.00015 -0.00032 0.00104 0.00073 2.06257 R21 2.94846 -0.00065 0.00097 -0.00315 -0.00218 2.94628 R22 2.87950 0.00010 -0.00026 0.00038 0.00012 2.87962 R23 2.90011 -0.00003 -0.00011 0.00018 0.00007 2.90018 R24 2.84846 -0.00044 0.00086 -0.00259 -0.00173 2.84674 R25 2.06504 0.00035 -0.00003 0.00087 0.00084 2.06588 R26 2.06360 -0.00002 -0.00007 0.00005 -0.00002 2.06358 R27 2.06347 0.00008 -0.00010 0.00048 0.00038 2.06385 R28 2.06418 -0.00001 0.00013 -0.00032 -0.00019 2.06399 R29 2.58306 0.00008 -0.00013 0.00030 0.00017 2.58324 R30 2.04084 -0.00006 0.00006 -0.00033 -0.00027 2.04057 R31 2.78600 -0.00003 0.00005 -0.00011 -0.00006 2.78594 R32 2.71734 0.00021 -0.00021 0.00100 0.00079 2.71814 R33 2.64815 -0.00031 0.00024 -0.00124 -0.00100 2.64714 R34 2.64717 -0.00036 0.00035 -0.00158 -0.00124 2.64593 R35 2.61916 -0.00001 -0.00010 0.00023 0.00013 2.61929 R36 2.04955 0.00007 -0.00004 0.00027 0.00024 2.04979 R37 2.64602 -0.00026 0.00027 -0.00124 -0.00097 2.64505 R38 2.04841 0.00001 0.00002 -0.00002 0.00000 2.04841 R39 2.64427 -0.00022 0.00016 -0.00086 -0.00070 2.64356 R40 2.62098 0.00005 -0.00013 0.00043 0.00030 2.62128 R41 2.04869 -0.00001 0.00005 -0.00016 -0.00010 2.04859 R42 2.04809 0.00001 -0.00002 0.00007 0.00005 2.04815 R43 2.63519 -0.00008 0.00003 -0.00038 -0.00035 2.63485 R44 2.63583 0.00003 -0.00011 0.00023 0.00012 2.63596 R45 2.61950 0.00009 0.00003 0.00010 0.00013 2.61963 R46 2.04531 -0.00006 0.00004 -0.00015 -0.00011 2.04521 R47 2.61824 -0.00008 0.00017 -0.00044 -0.00027 2.61797 R48 2.62904 0.00008 -0.00008 0.00034 0.00026 2.62930 R49 2.04719 -0.00003 0.00005 -0.00019 -0.00014 2.04705 R50 2.61719 -0.00013 0.00005 -0.00037 -0.00032 2.61687 R51 2.04761 0.00003 -0.00001 0.00010 0.00008 2.04770 A1 1.56275 -0.00022 0.00042 -0.00143 -0.00100 1.56175 A2 1.86582 0.00016 -0.00154 0.00496 0.00341 1.86924 A3 1.91461 -0.00023 -0.00033 0.00061 0.00028 1.91489 A4 2.11028 0.00020 -0.00053 0.00074 0.00021 2.11050 A5 2.25587 0.00004 0.00079 -0.00113 -0.00033 2.25553 A6 1.79021 0.00014 0.00050 -0.00175 -0.00125 1.78895 A7 1.78638 0.00025 0.00025 -0.00087 -0.00062 1.78576 A8 1.95434 0.00000 0.00024 -0.00015 0.00010 1.95444 A9 2.00695 -0.00018 -0.00044 0.00179 0.00135 2.00830 A10 2.12395 0.00010 0.00025 -0.00091 -0.00066 2.12329 A11 2.15227 0.00008 0.00019 -0.00087 -0.00068 2.15158 A12 1.92659 0.00002 0.00002 0.00022 0.00025 1.92684 A13 2.14298 0.00005 -0.00020 0.00079 0.00059 2.14357 A14 2.21353 -0.00006 0.00015 -0.00094 -0.00079 2.21273 A15 1.94513 -0.00001 0.00038 -0.00053 -0.00014 1.94499 A16 1.90209 0.00001 0.00068 -0.00096 -0.00028 1.90181 A17 1.85959 -0.00004 -0.00083 0.00051 -0.00032 1.85927 A18 1.93315 -0.00002 0.00045 -0.00120 -0.00075 1.93240 A19 1.91857 0.00000 -0.00029 0.00037 0.00009 1.91866 A20 1.90347 0.00005 -0.00046 0.00193 0.00148 1.90494 A21 1.91385 -0.00038 0.00042 -0.00183 -0.00141 1.91244 A22 1.93134 0.00009 0.00110 -0.00165 -0.00054 1.93080 A23 1.86597 0.00028 -0.00100 0.00278 0.00178 1.86775 A24 1.91925 0.00021 0.00113 -0.00146 -0.00033 1.91892 A25 1.90560 0.00035 0.00026 0.00115 0.00141 1.90700 A26 1.92700 -0.00056 -0.00198 0.00114 -0.00084 1.92616 A27 1.93894 0.00012 -0.00055 0.00057 0.00001 1.93895 A28 1.92962 -0.00016 0.00268 -0.00563 -0.00294 1.92668 A29 1.88740 -0.00010 -0.00099 0.00092 -0.00006 1.88734 A30 1.91114 -0.00011 0.00061 -0.00235 -0.00175 1.90939 A31 1.90822 0.00003 -0.00124 0.00351 0.00226 1.91048 A32 1.88757 0.00024 -0.00058 0.00321 0.00263 1.89020 A33 1.91866 -0.00009 0.00008 -0.00109 -0.00100 1.91766 A34 1.92334 0.00009 -0.00006 0.00110 0.00104 1.92439 A35 1.92854 -0.00002 -0.00028 0.00038 0.00010 1.92865 A36 1.89989 0.00000 0.00017 -0.00016 0.00000 1.89990 A37 1.89984 -0.00001 0.00011 -0.00089 -0.00077 1.89907 A38 1.89300 0.00002 -0.00003 0.00065 0.00062 1.89362 A39 1.98744 0.00024 -0.00056 0.00145 0.00089 1.98833 A40 2.13338 0.00049 -0.00087 0.00263 0.00175 2.13514 A41 2.16205 -0.00073 0.00132 -0.00390 -0.00257 2.15948 A42 1.92597 0.00005 -0.00027 0.00093 0.00067 1.92664 A43 2.10944 0.00001 0.00025 -0.00035 -0.00010 2.10934 A44 2.24758 -0.00005 -0.00003 -0.00056 -0.00058 2.24700 A45 1.99417 -0.00007 0.00016 -0.00080 -0.00064 1.99353 A46 2.08492 0.00004 0.00003 0.00015 0.00018 2.08510 A47 2.20401 0.00003 -0.00019 0.00066 0.00047 2.20447 A48 2.11031 0.00003 -0.00010 0.00050 0.00039 2.11070 A49 2.09075 0.00007 -0.00004 0.00035 0.00031 2.09106 A50 2.08212 -0.00010 0.00014 -0.00085 -0.00070 2.08142 A51 2.10494 0.00008 -0.00012 0.00061 0.00049 2.10543 A52 2.09873 -0.00011 0.00018 -0.00112 -0.00094 2.09779 A53 2.07938 0.00004 -0.00006 0.00049 0.00043 2.07981 A54 2.08578 0.00014 -0.00013 0.00092 0.00079 2.08657 A55 2.10212 0.00007 -0.00013 0.00097 0.00084 2.10296 A56 2.09525 -0.00021 0.00026 -0.00190 -0.00163 2.09362 A57 2.08970 0.00016 -0.00012 0.00088 0.00076 2.09046 A58 2.09054 0.00015 -0.00022 0.00123 0.00101 2.09155 A59 2.10294 -0.00031 0.00034 -0.00211 -0.00177 2.10117 A60 2.08559 0.00021 -0.00025 0.00158 0.00133 2.08692 A61 2.09492 -0.00022 0.00028 -0.00193 -0.00165 2.09327 A62 2.10267 0.00001 -0.00003 0.00036 0.00033 2.10300 A63 2.10494 -0.00002 0.00002 -0.00015 -0.00013 2.10481 A64 2.08429 -0.00008 0.00017 -0.00103 -0.00086 2.08343 A65 2.09392 0.00010 -0.00019 0.00119 0.00100 2.09492 A66 2.10656 0.00011 0.00016 -0.00042 -0.00026 2.10630 A67 2.12982 -0.00018 -0.00015 -0.00001 -0.00015 2.12967 A68 2.04635 0.00007 0.00005 0.00039 0.00044 2.04680 A69 2.08786 -0.00002 -0.00000 -0.00011 -0.00011 2.08775 A70 2.09568 -0.00005 -0.00005 -0.00037 -0.00042 2.09526 A71 2.09965 0.00007 0.00004 0.00048 0.00052 2.10017 A72 2.06728 0.00012 0.00004 0.00049 0.00053 2.06782 A73 2.07397 -0.00007 0.00010 -0.00047 -0.00038 2.07359 A74 2.14193 -0.00005 -0.00014 -0.00002 -0.00016 2.14178 A75 2.06201 0.00003 0.00014 -0.00002 0.00012 2.06213 A76 2.09842 -0.00009 -0.00012 -0.00048 -0.00060 2.09782 A77 2.12276 0.00006 -0.00002 0.00050 0.00048 2.12323 A78 2.07885 0.00002 -0.00010 0.00023 0.00013 2.07897 A79 2.12318 0.00006 0.00002 0.00044 0.00046 2.12364 A80 2.08116 -0.00008 0.00008 -0.00067 -0.00059 2.08057 A81 2.07820 0.00005 -0.00011 0.00064 0.00052 2.07872 A82 2.05552 0.00001 0.00007 -0.00011 -0.00004 2.05548 A83 2.14937 -0.00005 0.00005 -0.00048 -0.00043 2.14894 A84 3.14386 -0.00020 -0.00308 -0.00247 -0.00555 3.13831 A85 3.13914 0.00019 0.00527 -0.00294 0.00232 3.14146 D1 -0.00079 0.00006 0.00358 -0.00549 -0.00191 -0.00270 D2 3.11503 0.00003 -0.00074 0.00182 0.00109 3.11612 D3 0.00841 -0.00007 -0.00283 0.00364 0.00081 0.00921 D4 -3.11336 -0.00001 -0.00111 0.00233 0.00122 -3.11214 D5 1.22521 -0.00015 -0.00679 0.00593 -0.00086 1.22435 D6 -0.89496 -0.00023 -0.00921 0.01004 0.00083 -0.89413 D7 -2.99416 0.00022 -0.00682 0.00789 0.00107 -2.99310 D8 0.00730 -0.00003 -0.00036 0.00016 -0.00019 0.00711 D9 3.08068 0.00002 -0.00107 0.00323 0.00214 3.08282 D10 -0.00866 0.00003 -0.00028 0.00090 0.00063 -0.00803 D11 -3.13710 -0.00006 0.00088 -0.00421 -0.00333 -3.14043 D12 -3.07467 -0.00003 0.00063 -0.00260 -0.00199 -3.07666 D13 0.08008 -0.00012 0.00178 -0.00772 -0.00595 0.07414 D14 -1.56749 -0.00003 -0.00040 -0.00139 -0.00179 -1.56928 D15 2.57698 -0.00001 -0.00169 0.00113 -0.00055 2.57643 D16 0.52541 -0.00006 -0.00105 -0.00092 -0.00197 0.52344 D17 1.49115 0.00002 -0.00136 0.00244 0.00108 1.49223 D18 -0.64757 0.00004 -0.00265 0.00496 0.00232 -0.64526 D19 -2.69914 -0.00001 -0.00201 0.00291 0.00090 -2.69824 D20 -0.00383 0.00002 0.00088 -0.00119 -0.00031 -0.00414 D21 3.13129 0.00001 -0.00021 0.00059 0.00038 3.13168 D22 -0.00112 -0.00001 -0.00105 0.00172 0.00067 -0.00045 D23 -3.13613 0.00001 0.00007 -0.00010 -0.00003 -3.13616 D24 0.00579 -0.00001 0.00076 -0.00151 -0.00075 0.00504 D25 3.13357 0.00008 -0.00046 0.00388 0.00341 3.13698 D26 -0.00707 -0.00003 -0.00326 0.00570 0.00245 -0.00462 D27 -3.12240 -0.00002 0.00117 -0.00185 -0.00067 -3.12307 D28 0.01395 -0.00003 0.00101 -0.00284 -0.00183 0.01212 D29 -3.14099 -0.00001 0.00102 -0.00232 -0.00131 3.14088 D30 0.94742 0.00008 -0.00783 0.00454 -0.00329 0.94413 D31 3.07484 0.00009 -0.00544 0.00035 -0.00509 3.06974 D32 -1.09163 -0.00025 -0.00701 0.00157 -0.00544 -1.09707 D33 3.06819 0.00008 -0.00639 0.00212 -0.00427 3.06392 D34 -1.08757 0.00008 -0.00400 -0.00207 -0.00608 -1.09365 D35 1.02915 -0.00025 -0.00558 -0.00085 -0.00642 1.02272 D36 -1.11027 0.00013 -0.00686 0.00400 -0.00286 -1.11313 D37 1.01714 0.00014 -0.00447 -0.00019 -0.00466 1.01248 D38 3.13387 -0.00020 -0.00604 0.00103 -0.00501 3.12886 D39 -1.00953 -0.00013 -0.00812 0.00006 -0.00807 -1.01759 D40 1.11609 -0.00031 -0.00589 -0.00640 -0.01228 1.10381 D41 -3.10364 -0.00017 -0.00564 -0.00517 -0.01081 -3.11446 D42 -3.12651 0.00015 -0.01013 0.00440 -0.00573 -3.13224 D43 -1.00089 -0.00003 -0.00789 -0.00205 -0.00995 -1.01083 D44 1.06256 0.00010 -0.00765 -0.00083 -0.00848 1.05409 D45 1.05282 -0.00007 -0.00992 0.00319 -0.00673 1.04609 D46 -3.10475 -0.00025 -0.00768 -0.00327 -0.01095 -3.11569 D47 -1.04129 -0.00011 -0.00743 -0.00204 -0.00948 -1.05077 D48 -0.01375 -0.00014 -0.01266 -0.00375 -0.01641 -0.03016 D49 -3.12211 -0.00025 -0.01530 -0.00236 -0.01766 -3.13977 D50 2.05545 -0.00024 -0.01258 -0.00375 -0.01633 2.03912 D51 -1.05291 -0.00035 -0.01522 -0.00236 -0.01758 -1.07049 D52 -2.11573 -0.00010 -0.01226 -0.00410 -0.01636 -2.13209 D53 1.05910 -0.00021 -0.01490 -0.00271 -0.01761 1.04149 D54 1.01844 -0.00009 0.00412 -0.01163 -0.00751 1.01092 D55 3.11251 -0.00008 0.00434 -0.01183 -0.00749 3.10502 D56 -1.07887 -0.00001 0.00410 -0.01007 -0.00598 -1.08485 D57 -1.11792 0.00012 0.00069 -0.00331 -0.00263 -1.12055 D58 0.97615 0.00012 0.00090 -0.00351 -0.00260 0.97355 D59 3.06795 0.00019 0.00066 -0.00176 -0.00109 3.06686 D60 3.10013 -0.00013 0.00177 -0.00790 -0.00613 3.09400 D61 -1.08898 -0.00012 0.00199 -0.00810 -0.00611 -1.09509 D62 1.00283 -0.00005 0.00175 -0.00634 -0.00460 0.99823 D63 2.38632 -0.00008 -0.00036 -0.00726 -0.00762 2.37871 D64 -0.78366 -0.00009 -0.00513 0.00087 -0.00426 -0.78792 D65 -1.75495 -0.00012 0.00114 -0.01185 -0.01071 -1.76566 D66 1.35825 -0.00013 -0.00364 -0.00372 -0.00735 1.35090 D67 0.32298 -0.00001 -0.00035 -0.00709 -0.00744 0.31554 D68 -2.84700 -0.00002 -0.00513 0.00105 -0.00408 -2.85109 D69 -0.01428 0.00007 0.00168 -0.00131 0.00036 -0.01392 D70 -3.14146 0.00005 0.00167 -0.00186 -0.00019 3.14153 D71 3.10547 0.00000 -0.00021 0.00013 -0.00008 3.10539 D72 -0.02170 -0.00002 -0.00021 -0.00042 -0.00064 -0.02234 D73 2.85346 0.00000 -0.00095 0.00200 0.00105 2.85450 D74 -0.28904 -0.00001 -0.00109 0.00193 0.00083 -0.28821 D75 -0.30324 0.00002 -0.00094 0.00257 0.00162 -0.30161 D76 2.83745 0.00002 -0.00109 0.00250 0.00141 2.83886 D77 3.12935 -0.00001 -0.00022 -0.00010 -0.00032 3.12903 D78 -0.03001 -0.00003 -0.00002 -0.00152 -0.00154 -0.03155 D79 -0.01135 -0.00000 -0.00008 -0.00003 -0.00011 -0.01146 D80 3.11248 -0.00002 0.00013 -0.00145 -0.00133 3.11115 D81 -3.13278 0.00001 0.00015 0.00033 0.00048 -3.13229 D82 0.00057 0.00002 -0.00003 0.00099 0.00096 0.00153 D83 0.00793 0.00001 0.00001 0.00026 0.00027 0.00820 D84 3.14128 0.00001 -0.00017 0.00092 0.00075 -3.14116 D85 0.00706 0.00000 0.00013 -0.00034 -0.00021 0.00685 D86 3.13944 -0.00001 0.00012 -0.00065 -0.00053 3.13891 D87 -3.11696 0.00002 -0.00007 0.00109 0.00101 -3.11595 D88 0.01542 0.00001 -0.00008 0.00077 0.00069 0.01611 D89 3.13830 -0.00000 -0.00014 0.00037 0.00022 3.13852 D90 0.00070 0.00000 -0.00012 0.00049 0.00038 0.00108 D91 0.00588 0.00000 -0.00013 0.00067 0.00053 0.00641 D92 -3.13171 0.00001 -0.00010 0.00079 0.00069 -3.13103 D93 3.14153 0.00000 0.00007 -0.00014 -0.00007 3.14146 D94 0.00382 -0.00001 0.00017 -0.00081 -0.00064 0.00318 D95 -0.00406 -0.00000 0.00005 -0.00027 -0.00022 -0.00428 D96 3.14142 -0.00001 0.00014 -0.00093 -0.00079 3.14062 D97 -0.00031 -0.00000 0.00001 -0.00011 -0.00011 -0.00042 D98 -3.13361 -0.00001 0.00018 -0.00077 -0.00058 -3.13420 D99 3.13737 0.00001 -0.00008 0.00055 0.00047 3.13784 D100 0.00408 0.00000 0.00009 -0.00010 -0.00001 0.00407 D101 -3.10973 -0.00002 -0.00030 -0.00046 -0.00076 -3.11050 D102 0.02883 -0.00009 -0.00109 -0.00179 -0.00288 0.02595 D103 0.00017 0.00008 0.00221 -0.00179 0.00042 0.00058 D104 3.13873 0.00001 0.00142 -0.00312 -0.00170 3.13703 D105 -0.01812 -0.00016 -0.00062 -0.00298 -0.00359 -0.02172 D106 3.10803 0.00005 0.00025 0.00120 0.00146 3.10948 D107 -3.12757 -0.00027 -0.00316 -0.00162 -0.00479 -3.13236 D108 -0.00142 -0.00006 -0.00229 0.00255 0.00026 -0.00116 D109 3.14030 -0.00003 -0.00081 0.00088 0.00007 3.14037 D110 0.00095 -0.00004 -0.00070 0.00010 -0.00059 0.00036 D111 0.00174 0.00004 -0.00001 0.00221 0.00220 0.00394 D112 -3.13761 0.00003 0.00010 0.00143 0.00154 -3.13607 D113 -3.14017 -0.00004 -0.00077 0.00018 -0.00059 -3.14076 D114 0.00042 0.00001 0.00019 -0.00041 -0.00021 0.00021 D115 -0.00083 -0.00003 -0.00089 0.00096 0.00007 -0.00076 D116 3.13977 0.00002 0.00008 0.00038 0.00045 3.14022 D117 -0.00040 0.00005 0.00086 -0.00026 0.00060 0.00019 D118 3.13923 0.00009 0.00122 0.00041 0.00163 3.14086 D119 -3.14098 -0.00000 -0.00012 0.00033 0.00021 -3.14077 D120 -0.00135 0.00004 0.00024 0.00100 0.00124 -0.00010 D121 3.12789 0.00020 0.00161 0.00260 0.00421 3.13210 D122 0.00156 -0.00000 0.00075 -0.00153 -0.00078 0.00078 D123 -0.01178 0.00016 0.00126 0.00194 0.00320 -0.00858 D124 -3.13812 -0.00005 0.00040 -0.00219 -0.00179 -3.13991 Item Value Threshold Converged? Maximum Force 0.000741 0.000002 NO RMS Force 0.000168 0.000001 NO Maximum Displacement 0.100437 0.000006 NO RMS Displacement 0.021909 0.000004 NO Predicted change in Energy=-3.835642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977483 7.915845 6.655898 2 9 0 -2.018062 10.797759 2.882232 3 9 0 2.358706 9.532338 -0.046450 4 8 0 1.093684 8.401423 4.444287 5 7 0 1.141263 11.157590 5.065666 6 7 0 2.183841 10.874581 5.871885 7 7 0 2.725673 12.526078 4.426774 8 7 0 -0.486618 7.367477 6.489524 9 7 0 3.732065 4.267000 12.040090 10 6 0 3.106157 11.720491 5.453615 11 6 0 1.482667 12.137148 4.209322 12 6 0 -0.087156 10.391405 5.139719 13 6 0 -0.052793 9.172094 4.183694 14 6 0 -1.343116 8.316283 4.366611 15 6 0 -1.330284 7.092716 3.440302 16 6 0 -1.472013 7.860052 5.796494 17 6 0 -2.204065 7.224724 8.024247 18 6 0 -0.879894 7.007288 7.763563 19 6 0 2.955257 4.731119 11.317709 20 6 0 0.108885 6.428581 8.691377 21 6 0 -0.144376 6.368132 10.067774 22 6 0 0.783376 5.809235 10.932700 23 6 0 1.987464 5.308683 10.423996 24 6 0 2.256827 5.371465 9.052697 25 6 0 1.319560 5.929451 8.195792 26 6 0 0.057861 9.663776 2.745617 27 6 0 1.175680 9.354147 1.971867 28 6 0 1.270623 9.843831 0.678466 29 6 0 0.292543 10.640491 0.105804 30 6 0 -0.827554 10.955329 0.868798 31 6 0 -0.922325 10.465443 2.160568 32 1 0 4.085776 11.761732 5.907981 33 1 0 0.801679 12.530233 3.466760 34 1 0 0.961582 7.975163 5.310659 35 1 0 -2.205070 8.944885 4.127826 36 1 0 -2.761278 7.003257 8.922289 37 1 0 -1.064887 6.775840 10.471516 38 1 0 0.586107 5.765887 11.997689 39 1 0 3.192161 4.982376 8.666743 40 1 0 1.517623 5.975650 7.131213 41 1 0 1.965576 8.738808 2.382654 42 1 0 0.409296 11.002093 -0.908615 43 1 0 -1.626472 11.574424 0.478123 44 1 0 -0.927811 11.045161 4.901532 45 1 0 -0.179413 10.051673 6.172854 46 1 0 -0.445389 6.484925 3.640349 47 1 0 -2.221606 6.483689 3.605865 48 1 0 -1.313627 7.405240 2.393885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844220 0.000000 3 F 8.718339 5.416140 0.000000 4 O 4.658477 4.226749 4.800622 0.000000 5 N 5.477391 3.857227 5.500668 2.825744 0.000000 6 N 6.000672 5.157511 6.071152 3.056631 1.347981 7 N 7.664804 5.279746 5.395080 4.435817 2.188903 8 N 2.555933 5.208139 7.449930 2.783773 4.363752 9 N 9.344604 12.632543 13.254974 9.041610 10.140763 10 C 7.275403 5.806985 5.966357 4.010611 2.080426 11 C 6.610452 3.976209 5.065973 3.763265 1.345146 12 C 4.096484 2.998295 5.797982 2.416203 1.449668 13 C 4.030356 2.863367 4.882543 1.405793 2.479080 14 C 2.841187 2.969285 5.887052 2.439524 3.838468 15 C 3.705518 3.809439 5.631860 2.931948 5.027281 16 C 1.734395 4.173873 7.184076 2.950313 4.270489 17 C 1.717033 6.264304 9.554063 5.007583 5.950786 18 C 2.540133 6.284146 8.823872 4.105632 5.346843 19 C 8.189771 11.519344 12.351181 8.011274 9.147576 20 C 3.985072 7.573624 9.541731 4.785363 6.047736 21 C 4.697106 8.646636 10.889222 6.106609 7.043640 22 C 6.072306 9.876410 11.699782 6.993943 7.947017 23 C 6.756223 10.151473 11.296341 6.791229 7.977310 24 C 6.294165 9.262504 10.005885 5.636576 7.114783 25 C 4.978113 7.941918 9.055119 4.498384 6.096140 26 C 5.249655 2.369396 3.620332 2.356257 2.964433 27 C 6.423210 3.621156 2.346254 2.650900 3.581226 28 C 7.582429 4.072102 1.344045 4.036491 4.581508 29 C 7.811562 3.615547 2.349514 4.947493 5.058452 30 C 6.881220 2.344367 3.607608 4.795593 4.640134 31 C 5.561665 1.353467 4.062854 3.679652 3.630021 32 H 8.077119 6.880498 6.588491 4.731457 3.121641 33 H 6.763523 3.360667 4.873844 4.252987 2.134471 34 H 4.162862 4.768919 5.751119 0.974550 3.196897 35 H 2.836670 2.240450 6.212708 3.358166 4.119897 36 H 2.452772 7.171674 10.632440 6.071911 6.881995 37 H 4.417756 8.641852 11.399425 6.605258 7.300003 38 H 6.771722 10.732800 12.743216 8.016082 8.799523 39 H 7.121323 9.717287 9.864914 5.824312 7.436881 40 H 4.918969 7.335369 8.054583 3.644677 5.591121 41 H 6.585721 4.512009 2.585496 2.263704 3.705206 42 H 8.844041 4.506034 2.589152 5.990446 6.020963 43 H 7.305843 2.556617 4.508541 5.761740 5.373979 44 H 4.131777 2.308122 6.129629 3.359296 2.078616 45 H 3.553068 3.842586 6.737321 2.707775 2.047706 46 H 4.189579 4.652803 5.544561 2.586122 5.136418 47 H 3.453278 4.379072 6.604008 3.920689 5.940139 48 H 4.603682 3.499128 4.895489 3.315370 5.219677 6 7 8 9 10 6 N 0.000000 7 N 2.260391 0.000000 8 N 4.451136 6.417548 0.000000 9 N 9.170817 11.277756 7.630139 0.000000 10 C 1.319538 1.359464 5.738456 9.966340 0.000000 11 C 2.202235 1.320461 5.641558 11.327840 2.087484 12 C 2.434534 3.602378 3.335519 9.985484 3.473075 13 C 3.278869 4.362129 2.960017 10.005401 4.252763 14 C 4.609790 5.855001 2.478020 10.051688 5.706684 15 C 5.706503 6.851667 3.175692 10.371519 6.719504 16 C 4.739023 6.424056 1.301508 8.886784 5.998349 17 C 6.099823 8.083841 2.307678 7.753241 7.417448 18 C 5.284021 7.388594 1.381151 6.860614 6.590808 19 C 8.245860 10.406684 6.489087 1.157874 9.124784 20 C 5.658789 7.887578 2.466638 5.386440 6.889924 21 C 6.582869 8.830536 3.730911 4.830277 7.778444 22 C 7.295950 9.550685 4.876763 3.507074 8.388006 23 C 7.193017 9.412885 5.083285 2.596246 8.189471 24 C 6.356664 8.532729 4.252107 3.510083 7.347441 25 C 5.531893 7.726458 2.870810 4.833482 6.651888 26 C 3.969810 4.258672 4.425640 11.358353 4.566775 27 C 4.305607 4.300023 5.207622 11.566473 4.631295 28 C 5.372896 4.833366 6.556571 12.893651 5.449136 29 C 6.072849 5.305312 7.216065 13.959902 6.138558 30 C 5.840026 5.268004 6.676937 13.795710 6.089343 31 C 4.856905 4.763380 5.341076 12.557427 5.352380 32 H 2.098975 2.151297 6.368239 9.690143 1.080649 33 H 3.230508 2.150208 6.119711 12.262551 3.148634 34 H 3.196173 4.960252 1.963744 8.167698 4.318231 35 H 5.101766 6.101356 3.319475 10.942399 6.137658 36 H 6.981856 8.989874 3.350385 7.705276 8.289197 37 H 6.964949 9.163650 4.067024 5.636085 8.186972 38 H 8.134924 10.372882 5.835727 3.485041 9.199613 39 H 6.598941 8.666163 4.895140 3.490377 7.465506 40 H 5.101890 7.188983 2.523079 5.649806 6.192008 41 H 4.096816 4.370308 4.975961 10.788124 4.429691 42 H 7.010025 6.012863 8.291295 14.969009 6.947455 43 H 6.640853 5.953037 7.425269 14.689841 6.868379 44 H 3.263902 3.970699 4.030104 10.891140 4.127198 45 H 2.520462 4.196546 2.720214 9.120667 3.754628 46 H 5.582265 6.868015 2.983018 9.639812 6.581228 47 H 6.619875 7.852383 3.479476 10.559169 7.695670 48 H 6.030348 6.831659 4.178472 11.329467 6.893318 11 12 13 14 15 11 C 0.000000 12 C 2.525392 0.000000 13 C 3.339138 1.549801 0.000000 14 C 4.754871 2.545832 1.559103 0.000000 15 C 5.826695 3.913404 2.551162 1.534708 0.000000 16 C 5.435329 2.959211 2.517293 1.506429 2.482043 17 C 7.230322 4.778041 4.813530 3.912932 4.668348 18 C 6.673065 4.354910 4.264498 3.669786 4.347498 19 C 10.370485 8.914183 8.925513 8.924526 9.273432 20 C 7.386734 5.325099 5.279414 4.937138 5.485077 21 C 8.381545 6.362054 6.518665 6.142926 6.771617 22 C 9.259337 7.437253 7.586639 7.343077 7.889925 23 C 9.246888 7.619822 7.617740 7.538590 7.934873 24 C 8.356559 6.782732 6.594416 6.602344 6.879611 25 C 7.379300 5.588154 5.338073 5.239221 5.566825 26 C 3.207814 2.506432 1.523831 2.531026 3.003312 27 C 3.584067 3.564540 2.536625 3.627161 3.681064 28 C 4.215591 4.695336 3.806479 4.771525 4.686266 29 C 4.527166 5.054356 4.347946 5.121699 5.132168 30 C 4.230002 4.371152 3.843009 4.411923 4.667456 31 C 3.574349 3.094887 2.553796 3.108468 3.630349 32 H 3.130904 4.458855 5.177562 6.612095 7.564579 33 H 1.081507 2.857168 3.538533 4.813237 5.840596 34 H 4.336657 2.639564 1.931748 2.513806 3.087004 35 H 4.878175 2.757156 2.164958 1.093217 2.160664 36 H 8.159655 5.739191 5.873162 4.948680 5.666386 37 H 8.628368 6.515852 6.804636 6.302399 7.043352 38 H 10.102250 8.299425 8.548039 8.274043 8.869155 39 H 8.601264 7.242334 6.941267 7.083417 7.226460 40 H 6.819291 5.102965 4.622914 4.615779 4.793875 41 H 3.888269 3.813948 2.739579 3.880986 3.832875 42 H 5.351052 6.099324 5.430841 6.173535 6.101020 43 H 4.889299 5.049704 4.688167 5.080956 5.380329 44 H 2.735323 1.091252 2.188453 2.811654 4.233084 45 H 3.311672 1.091465 2.178634 2.761937 4.188886 46 H 5.999063 4.199646 2.769518 2.165004 1.092001 47 H 6.785823 4.709440 3.502165 2.169996 1.092144 48 H 5.788439 4.238044 2.813342 2.173135 1.092216 16 17 18 19 20 16 C 0.000000 17 C 2.429491 0.000000 18 C 2.224224 1.366990 0.000000 19 C 7.737878 6.609353 5.702743 0.000000 20 C 3.595649 2.535477 1.474254 4.228573 0.000000 21 C 4.715112 3.025239 2.501779 3.721541 1.400809 22 C 5.972708 4.403125 3.774285 2.455124 2.421168 23 C 6.315951 5.196048 4.264377 1.438376 2.790197 24 C 5.540774 4.938809 3.765210 2.455224 2.421095 25 C 4.156529 3.758070 2.487198 3.722616 1.400167 26 C 3.860283 6.239329 5.754659 10.305667 6.769132 27 C 4.885732 7.251788 6.578517 10.577526 7.405998 28 C 6.136094 8.537780 7.929016 11.923560 8.787508 29 C 6.574835 8.977876 8.556638 12.950580 9.564830 30 C 5.854763 8.186126 7.945285 12.736961 9.086314 31 C 4.506681 6.821133 6.584390 11.479169 7.746684 32 H 6.791506 8.038975 7.120801 8.942748 7.211480 33 H 5.692796 7.612727 7.196744 11.273929 8.062676 34 H 2.484285 4.236513 3.216296 7.112187 3.814218 35 H 2.121011 4.259232 4.327697 9.802000 5.701945 36 H 3.488108 1.079821 2.209585 6.601470 2.936223 37 H 4.816336 2.736484 2.724114 4.588953 2.160376 38 H 6.861210 5.069665 4.649523 2.673198 3.405673 39 H 6.186587 5.878790 4.636554 2.673364 3.405687 40 H 3.777615 4.025997 2.685560 4.598086 2.150302 41 H 4.923773 7.176763 6.328432 9.842573 6.970254 42 H 7.640042 10.044611 9.634685 13.974621 10.638003 43 H 6.488874 8.729118 8.630976 13.613217 9.846253 44 H 3.352914 5.096658 4.949540 9.803707 6.062217 45 H 2.572093 3.939355 3.505611 8.037660 4.421863 46 H 2.755703 4.781089 4.178822 8.578000 5.081661 47 H 2.693534 4.480128 4.400091 9.452193 5.594342 48 H 3.436523 5.703196 5.401845 10.247386 6.529610 21 22 23 24 25 21 C 0.000000 22 C 1.386068 0.000000 23 C 2.407087 1.399700 0.000000 24 C 2.790968 2.428397 1.398913 0.000000 25 C 2.416581 2.791525 2.407559 1.387121 0.000000 26 C 8.032195 9.078116 9.035912 7.939688 6.726179 27 C 8.729408 9.644524 9.405491 8.195657 7.105385 28 C 10.111470 11.030172 10.772965 9.544758 8.475551 29 C 10.848263 11.866070 11.737377 10.567305 9.417886 30 C 10.301955 11.417509 11.450360 10.376374 9.140809 31 C 8.939635 10.076705 10.165790 9.140955 7.875608 32 H 8.018042 8.460844 8.151021 7.353217 6.848470 33 H 9.079642 10.045517 10.097525 9.196092 8.136478 34 H 5.141580 6.027466 5.857369 4.739172 3.554867 35 H 6.794785 8.066562 8.392918 7.545344 6.169620 36 H 2.926379 4.246411 5.260918 5.278364 4.281833 37 H 1.084700 2.136140 3.386984 3.875449 3.403069 38 H 2.149622 1.083972 2.156235 3.408791 3.875452 39 H 3.875008 3.408886 2.155390 1.084066 2.150670 40 H 3.397010 3.875321 3.392346 2.145592 1.083832 41 H 8.314631 9.115004 8.742392 7.477520 6.488637 42 H 11.927334 12.935319 12.780204 11.590733 10.461860 43 H 11.011971 12.179612 12.297985 11.272978 10.005361 44 H 7.012734 8.168114 8.479600 7.717832 6.486395 45 H 5.360981 6.448363 6.727817 6.011082 4.830312 46 H 6.435530 7.425955 7.302068 6.151039 4.916875 47 H 6.788558 7.947787 8.098384 7.138725 5.823613 48 H 7.831431 8.936219 8.931709 7.824587 6.540165 26 27 28 29 30 26 C 0.000000 27 C 1.394302 0.000000 28 C 2.403398 1.386250 0.000000 29 C 2.824475 2.432447 1.385370 0.000000 30 C 2.444283 2.791682 2.382016 1.391366 0.000000 31 C 1.394889 2.381640 2.718832 2.393450 1.384789 32 H 5.534082 5.455100 6.241093 7.022182 7.084099 33 H 3.047932 3.530171 3.900160 3.889263 3.447337 34 H 3.201182 3.618697 5.004461 5.885754 5.640259 35 H 2.747392 4.030524 4.978617 5.028898 4.069484 36 H 7.292269 8.326746 9.606545 10.014275 9.176976 37 H 8.324077 9.160341 10.524780 11.145677 10.475526 38 H 10.053528 10.664911 12.050851 12.855539 12.360460 39 H 8.173070 8.246208 9.546654 10.663569 10.613303 40 H 5.913259 6.176571 7.527402 8.521615 8.337559 41 H 2.150973 1.082277 2.146693 3.405801 3.873796 42 H 3.907431 3.405914 2.145293 1.083252 2.165914 43 H 3.410144 3.874655 3.380570 2.166442 1.083594 44 H 2.743673 3.983358 4.910253 4.965080 4.034980 45 H 3.457270 4.468905 5.686308 6.113799 5.419381 46 H 3.340494 3.693797 4.795800 5.505114 5.273713 47 H 4.006114 4.738252 5.661791 5.987518 5.424986 48 H 2.665648 3.189513 3.945598 4.275739 3.894264 31 32 33 34 35 31 C 0.000000 32 H 6.387843 0.000000 33 H 2.990265 4.163586 0.000000 34 H 4.435501 4.945249 4.916726 0.000000 35 H 2.797791 7.118871 4.725703 3.516695 0.000000 36 H 7.815968 8.866301 8.544292 5.277136 5.202516 37 H 9.094248 8.497900 9.255469 5.672689 6.800527 38 H 11.005914 9.234847 10.889426 7.052536 8.934845 39 H 9.451101 7.373532 9.472295 5.019517 8.089088 40 H 7.128737 6.447515 7.543431 2.760734 5.629843 41 H 3.372026 5.105022 4.111551 3.188161 4.525746 42 H 3.388377 7.782001 4.651138 6.938782 6.035955 43 H 2.134546 7.883414 3.967548 6.557904 4.535370 44 H 2.801604 5.163571 2.693537 3.627958 2.577048 45 H 4.101409 4.602857 3.798519 2.521338 3.083895 46 H 4.273375 7.315620 6.175035 2.643920 3.063578 47 H 4.430731 8.540523 6.761679 3.906853 2.515989 48 H 3.093929 7.776982 5.647224 3.742854 2.484296 36 37 38 39 40 36 H 0.000000 37 H 2.308584 0.000000 38 H 4.711067 2.464750 0.000000 39 H 6.292272 4.959453 4.301234 0.000000 40 H 4.751097 4.297358 4.959265 2.479621 0.000000 41 H 8.253612 8.858140 10.158253 7.423279 5.512216 42 H 11.076548 12.228729 13.929172 11.647696 9.546327 43 H 9.668883 11.099986 13.089500 11.564074 9.246362 44 H 5.988747 7.019303 8.973190 8.240652 6.054054 45 H 4.849563 5.476645 7.272049 6.579115 4.518002 46 H 5.790588 6.865366 8.451399 6.383891 4.037191 47 H 5.368945 6.968537 8.878131 7.561435 5.164109 48 H 6.699055 8.105932 9.926204 8.094513 5.701051 41 42 43 44 45 41 H 0.000000 42 H 4.286831 0.000000 43 H 4.956890 2.528825 0.000000 44 H 4.476125 5.962174 4.509411 0.000000 45 H 4.548649 7.169176 6.069819 1.778589 0.000000 46 H 3.531931 6.467485 6.107178 4.755951 4.382467 47 H 4.910631 6.907832 6.004377 4.915251 4.846699 48 H 3.540014 5.178062 4.598925 4.436910 4.750858 46 47 48 46 H 0.000000 47 H 1.776552 0.000000 48 H 1.776088 1.772731 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2353097 0.0726040 0.0651244 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.9009595247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000177 0.004174 -0.005926 Rot= 1.000000 -0.000213 0.000039 0.000033 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2720 2704. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2765 370. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88266822 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000219236 -0.000282049 0.000019933 2 9 0.000153406 0.000173350 0.000083240 3 9 -0.000050959 0.000029309 0.000046166 4 8 0.000243851 0.000364071 -0.000710541 5 7 -0.000548684 -0.000260243 -0.000252588 6 7 0.000064148 0.000681289 -0.000441752 7 7 -0.000087665 -0.000301870 0.000397006 8 7 -0.000191960 -0.000414410 0.000250873 9 7 0.000136135 -0.000077843 -0.000040467 10 6 0.001088024 -0.000043786 0.000391012 11 6 -0.000389480 0.000004586 -0.000164663 12 6 -0.000115863 0.000324348 -0.000043435 13 6 0.000398620 -0.000408500 0.000189532 14 6 -0.000087083 -0.000061675 0.000041423 15 6 -0.000095188 0.000001768 -0.000061558 16 6 -0.000290129 0.000314507 -0.000030102 17 6 0.000040089 0.000082592 0.000229712 18 6 -0.000185260 0.000031488 0.000104210 19 6 -0.000310243 0.000172120 0.000064960 20 6 -0.000110245 0.000035206 -0.000027978 21 6 -0.000038277 -0.000002550 0.000267997 22 6 -0.000255929 0.000106341 0.000105016 23 6 0.000230700 -0.000109147 -0.000130550 24 6 0.000010345 0.000043353 -0.000205123 25 6 0.000266848 -0.000096704 -0.000061680 26 6 0.000062153 0.000039617 0.000052709 27 6 -0.000004201 0.000056299 0.000075654 28 6 0.000168279 -0.000077051 -0.000202315 29 6 -0.000093467 0.000064167 0.000083435 30 6 -0.000001039 0.000017483 -0.000004015 31 6 -0.000010964 -0.000057747 -0.000098423 32 1 0.000092608 0.000021061 0.000056023 33 1 -0.000086619 -0.000083263 0.000017843 34 1 -0.000204070 -0.000017148 0.000001319 35 1 0.000081764 -0.000231622 0.000025021 36 1 -0.000019534 -0.000010563 0.000049982 37 1 0.000013597 -0.000025253 0.000034325 38 1 -0.000057488 0.000015288 0.000024141 39 1 0.000038262 -0.000011391 -0.000067822 40 1 0.000056639 -0.000044201 -0.000004415 41 1 -0.000022292 -0.000019331 0.000042409 42 1 0.000011545 0.000003142 -0.000021282 43 1 -0.000004944 0.000000085 0.000002797 44 1 -0.000105582 -0.000036660 0.000017152 45 1 -0.000088317 0.000032575 -0.000061763 46 1 0.000035869 0.000036741 0.000034041 47 1 0.000061068 0.000036640 -0.000013100 48 1 -0.000017704 -0.000014419 -0.000064360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088024 RMS 0.000198824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803557 RMS 0.000175938 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= -7.20D-06 DEPred=-3.84D-05 R= 1.88D-01 Trust test= 1.88D-01 RLast= 6.08D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00300 0.00572 0.00746 0.00891 Eigenvalues --- 0.01094 0.01104 0.01218 0.01475 0.01500 Eigenvalues --- 0.01634 0.01704 0.01792 0.01800 0.01855 Eigenvalues --- 0.02078 0.02103 0.02116 0.02152 0.02157 Eigenvalues --- 0.02185 0.02186 0.02196 0.02208 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02265 0.02267 0.02290 0.02380 0.02462 Eigenvalues --- 0.02499 0.02548 0.03208 0.04361 0.04555 Eigenvalues --- 0.04949 0.05343 0.05456 0.05569 0.05656 Eigenvalues --- 0.05868 0.06998 0.07717 0.09400 0.12636 Eigenvalues --- 0.15156 0.15915 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16056 0.16110 0.17039 Eigenvalues --- 0.18518 0.18828 0.20506 0.21887 0.22050 Eigenvalues --- 0.22394 0.22755 0.23401 0.23537 0.23597 Eigenvalues --- 0.23769 0.24174 0.24559 0.24916 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25167 0.25555 Eigenvalues --- 0.26807 0.27887 0.29021 0.29322 0.30075 Eigenvalues --- 0.30724 0.32752 0.33371 0.34336 0.34525 Eigenvalues --- 0.34567 0.34621 0.34680 0.34928 0.35282 Eigenvalues --- 0.35366 0.35492 0.35520 0.35530 0.35547 Eigenvalues --- 0.35599 0.35704 0.35773 0.36031 0.36241 Eigenvalues --- 0.36726 0.39001 0.39762 0.41885 0.42536 Eigenvalues --- 0.43090 0.43282 0.43994 0.45769 0.46448 Eigenvalues --- 0.46718 0.46831 0.46897 0.47047 0.47328 Eigenvalues --- 0.47755 0.48111 0.48329 0.50130 0.52458 Eigenvalues --- 0.52751 0.53538 0.54171 0.56027 0.59745 Eigenvalues --- 0.63916 0.64719 1.29249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.59691881D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82180 0.46134 -0.16570 -0.05391 -0.03181 RFO-DIIS coefs: -0.03172 Iteration 1 RMS(Cart)= 0.01089455 RMS(Int)= 0.00001731 Iteration 2 RMS(Cart)= 0.00003257 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27753 0.00003 -0.00014 0.00005 -0.00008 3.27745 R2 3.24472 -0.00002 0.00001 -0.00002 -0.00002 3.24471 R3 2.55768 -0.00004 -0.00004 0.00007 0.00003 2.55771 R4 2.53988 -0.00007 0.00012 -0.00023 -0.00010 2.53977 R5 2.65656 -0.00029 0.00015 -0.00051 -0.00036 2.65621 R6 1.84163 0.00004 0.00013 -0.00010 0.00003 1.84167 R7 2.54731 0.00043 -0.00016 0.00053 0.00036 2.54768 R8 2.54196 -0.00020 0.00002 -0.00023 -0.00021 2.54175 R9 2.73948 0.00013 0.00005 0.00002 0.00007 2.73954 R10 2.49357 0.00005 -0.00000 0.00007 0.00007 2.49364 R11 2.56901 -0.00001 0.00001 -0.00008 -0.00007 2.56895 R12 2.49531 0.00056 -0.00009 0.00053 0.00043 2.49574 R13 2.45949 0.00025 0.00008 0.00005 0.00013 2.45963 R14 2.61000 0.00021 -0.00002 0.00015 0.00013 2.61013 R15 2.18806 0.00010 0.00000 -0.00000 0.00000 2.18807 R16 2.04213 0.00011 -0.00005 0.00020 0.00015 2.04229 R17 2.04375 0.00001 -0.00002 0.00004 0.00002 2.04377 R18 2.92870 0.00020 -0.00015 0.00042 0.00027 2.92897 R19 2.06217 0.00005 0.00010 -0.00006 0.00003 2.06220 R20 2.06257 -0.00006 0.00000 -0.00005 -0.00004 2.06253 R21 2.94628 0.00074 0.00025 0.00053 0.00077 2.94705 R22 2.87962 0.00003 -0.00016 0.00028 0.00012 2.87974 R23 2.90018 0.00001 0.00004 -0.00005 -0.00001 2.90017 R24 2.84674 0.00068 0.00007 0.00065 0.00071 2.84745 R25 2.06588 -0.00020 -0.00009 -0.00004 -0.00013 2.06575 R26 2.06358 0.00001 0.00001 0.00001 0.00002 2.06360 R27 2.06385 -0.00007 0.00002 -0.00010 -0.00007 2.06378 R28 2.06399 0.00006 -0.00003 0.00011 0.00007 2.06406 R29 2.58324 -0.00017 -0.00002 -0.00009 -0.00011 2.58313 R30 2.04057 0.00005 -0.00002 0.00007 0.00006 2.04062 R31 2.78594 -0.00005 0.00002 -0.00009 -0.00007 2.78587 R32 2.71814 -0.00014 0.00003 -0.00013 -0.00010 2.71804 R33 2.64714 0.00021 -0.00003 0.00017 0.00014 2.64729 R34 2.64593 0.00029 -0.00006 0.00026 0.00020 2.64613 R35 2.61929 -0.00018 0.00005 -0.00021 -0.00016 2.61913 R36 2.04979 -0.00001 -0.00001 0.00002 0.00001 2.04979 R37 2.64505 0.00028 -0.00007 0.00028 0.00021 2.64526 R38 2.04841 0.00003 -0.00002 0.00006 0.00004 2.04846 R39 2.64356 0.00016 -0.00003 0.00014 0.00011 2.64368 R40 2.62128 -0.00018 0.00005 -0.00020 -0.00015 2.62113 R41 2.04859 0.00006 -0.00003 0.00010 0.00007 2.04866 R42 2.04815 0.00001 0.00000 0.00001 0.00002 2.04816 R43 2.63485 0.00000 -0.00004 0.00004 -0.00000 2.63485 R44 2.63596 -0.00002 0.00002 -0.00002 -0.00000 2.63596 R45 2.61963 0.00012 -0.00005 0.00018 0.00013 2.61977 R46 2.04521 0.00001 0.00002 -0.00004 -0.00002 2.04519 R47 2.61797 0.00008 -0.00004 0.00007 0.00004 2.61800 R48 2.62930 -0.00002 0.00002 -0.00001 0.00001 2.62931 R49 2.04705 0.00002 -0.00001 0.00002 0.00001 2.04706 R50 2.61687 -0.00002 0.00001 -0.00006 -0.00005 2.61682 R51 2.04770 0.00000 -0.00000 0.00001 0.00001 2.04771 A1 1.56175 0.00039 0.00002 0.00057 0.00058 1.56233 A2 1.86924 -0.00032 0.00028 -0.00131 -0.00103 1.86821 A3 1.91489 -0.00039 0.00034 -0.00117 -0.00083 1.91406 A4 2.11050 0.00037 -0.00010 0.00109 0.00099 2.11149 A5 2.25553 0.00002 -0.00023 0.00017 -0.00006 2.25547 A6 1.78895 0.00076 -0.00061 0.00224 0.00163 1.79058 A7 1.78576 0.00054 -0.00047 0.00172 0.00125 1.78701 A8 1.95444 0.00021 0.00011 0.00023 0.00034 1.95478 A9 2.00830 -0.00080 0.00067 -0.00248 -0.00181 2.00649 A10 2.12329 0.00041 -0.00036 0.00128 0.00092 2.12421 A11 2.15158 0.00040 -0.00030 0.00119 0.00089 2.15247 A12 1.92684 -0.00011 0.00008 -0.00030 -0.00023 1.92661 A13 2.14357 -0.00007 0.00009 -0.00026 -0.00017 2.14340 A14 2.21273 0.00018 -0.00017 0.00057 0.00040 2.21313 A15 1.94499 -0.00000 0.00018 -0.00015 0.00003 1.94502 A16 1.90181 0.00003 -0.00020 0.00009 -0.00011 1.90170 A17 1.85927 0.00005 0.00001 0.00049 0.00050 1.85977 A18 1.93240 -0.00007 -0.00005 -0.00033 -0.00038 1.93202 A19 1.91866 0.00003 -0.00003 0.00024 0.00021 1.91887 A20 1.90494 -0.00004 0.00010 -0.00032 -0.00022 1.90473 A21 1.91244 0.00029 0.00017 0.00055 0.00072 1.91317 A22 1.93080 0.00010 0.00024 0.00068 0.00092 1.93172 A23 1.86775 -0.00028 -0.00044 -0.00032 -0.00076 1.86699 A24 1.91892 -0.00012 -0.00008 0.00027 0.00019 1.91911 A25 1.90700 -0.00024 -0.00038 -0.00040 -0.00079 1.90622 A26 1.92616 0.00024 0.00047 -0.00079 -0.00032 1.92583 A27 1.93895 -0.00033 0.00021 -0.00046 -0.00025 1.93870 A28 1.92668 0.00066 0.00030 0.00189 0.00219 1.92886 A29 1.88734 -0.00008 0.00005 -0.00085 -0.00081 1.88653 A30 1.90939 -0.00008 -0.00007 0.00026 0.00019 1.90958 A31 1.91048 0.00012 -0.00004 -0.00058 -0.00062 1.90986 A32 1.89020 -0.00028 -0.00046 -0.00028 -0.00074 1.88946 A33 1.91766 -0.00009 0.00008 -0.00038 -0.00030 1.91736 A34 1.92439 0.00001 -0.00003 0.00011 0.00009 1.92447 A35 1.92865 0.00006 0.00003 0.00013 0.00016 1.92881 A36 1.89990 0.00003 -0.00005 0.00008 0.00003 1.89993 A37 1.89907 0.00002 0.00001 -0.00004 -0.00002 1.89905 A38 1.89362 -0.00002 -0.00005 0.00010 0.00005 1.89367 A39 1.98833 -0.00048 -0.00006 -0.00057 -0.00064 1.98770 A40 2.13514 -0.00019 -0.00006 0.00017 0.00011 2.13524 A41 2.15948 0.00067 0.00013 0.00034 0.00047 2.15994 A42 1.92664 -0.00022 0.00007 -0.00048 -0.00042 1.92622 A43 2.10934 0.00012 -0.00008 0.00024 0.00017 2.10951 A44 2.24700 0.00010 0.00003 0.00018 0.00020 2.24720 A45 1.99353 0.00009 -0.00013 0.00029 0.00015 1.99368 A46 2.08510 -0.00004 0.00005 -0.00010 -0.00005 2.08505 A47 2.20447 -0.00005 0.00008 -0.00018 -0.00010 2.20438 A48 2.11070 -0.00007 0.00002 -0.00015 -0.00014 2.11057 A49 2.09106 -0.00004 0.00002 -0.00004 -0.00002 2.09104 A50 2.08142 0.00011 -0.00004 0.00020 0.00016 2.08158 A51 2.10543 -0.00006 0.00003 -0.00012 -0.00009 2.10534 A52 2.09779 0.00008 -0.00002 0.00016 0.00014 2.09793 A53 2.07981 -0.00001 -0.00001 -0.00003 -0.00005 2.07977 A54 2.08657 -0.00006 0.00000 -0.00007 -0.00007 2.08650 A55 2.10296 -0.00002 -0.00000 -0.00006 -0.00006 2.10290 A56 2.09362 0.00009 -0.00000 0.00013 0.00013 2.09375 A57 2.09046 -0.00013 -0.00001 -0.00015 -0.00015 2.09031 A58 2.09155 -0.00002 0.00002 -0.00003 -0.00000 2.09155 A59 2.10117 0.00014 -0.00002 0.00017 0.00015 2.10133 A60 2.08692 -0.00008 0.00001 -0.00008 -0.00008 2.08684 A61 2.09327 0.00009 -0.00000 0.00013 0.00013 2.09340 A62 2.10300 -0.00001 -0.00000 -0.00005 -0.00005 2.10294 A63 2.10481 -0.00004 0.00002 -0.00010 -0.00008 2.10473 A64 2.08343 0.00009 -0.00001 0.00022 0.00022 2.08365 A65 2.09492 -0.00005 -0.00001 -0.00012 -0.00014 2.09478 A66 2.10630 -0.00003 -0.00021 0.00027 0.00006 2.10636 A67 2.12967 0.00005 0.00015 -0.00018 -0.00003 2.12964 A68 2.04680 -0.00002 0.00003 -0.00007 -0.00004 2.04675 A69 2.08775 0.00003 -0.00002 0.00008 0.00005 2.08780 A70 2.09526 -0.00006 0.00005 -0.00021 -0.00017 2.09509 A71 2.10017 0.00004 -0.00002 0.00013 0.00012 2.10028 A72 2.06782 0.00004 -0.00006 0.00013 0.00006 2.06788 A73 2.07359 0.00004 0.00000 0.00003 0.00003 2.07362 A74 2.14178 -0.00008 0.00006 -0.00016 -0.00010 2.14168 A75 2.06213 0.00003 -0.00005 0.00009 0.00004 2.06217 A76 2.09782 -0.00003 0.00009 -0.00014 -0.00006 2.09776 A77 2.12323 -0.00000 -0.00004 0.00005 0.00001 2.12325 A78 2.07897 -0.00001 0.00003 -0.00004 -0.00001 2.07896 A79 2.12364 0.00001 -0.00004 0.00008 0.00004 2.12368 A80 2.08057 -0.00000 0.00002 -0.00004 -0.00003 2.08054 A81 2.07872 -0.00006 0.00005 -0.00015 -0.00010 2.07862 A82 2.05548 0.00001 -0.00002 0.00005 0.00003 2.05551 A83 2.14894 0.00005 -0.00004 0.00010 0.00005 2.14900 A84 3.13831 0.00028 0.00189 0.00401 0.00590 3.14421 A85 3.14146 0.00003 -0.00203 0.00501 0.00298 3.14444 D1 -0.00270 0.00014 -0.00084 0.00521 0.00437 0.00167 D2 3.11612 0.00008 -0.00084 0.00230 0.00146 3.11757 D3 0.00921 -0.00011 0.00088 -0.00462 -0.00374 0.00548 D4 -3.11214 -0.00004 0.00026 -0.00178 -0.00152 -3.11366 D5 1.22435 0.00019 0.00270 0.00076 0.00345 1.22780 D6 -0.89413 0.00008 0.00252 -0.00038 0.00214 -0.89198 D7 -2.99310 -0.00010 0.00208 0.00039 0.00248 -2.99062 D8 0.00711 -0.00004 0.00031 -0.00145 -0.00114 0.00596 D9 3.08282 -0.00001 0.00040 -0.00010 0.00030 3.08313 D10 -0.00803 0.00002 -0.00027 0.00092 0.00065 -0.00739 D11 -3.14043 0.00002 0.00000 0.00020 0.00020 -3.14023 D12 -3.07666 -0.00003 -0.00038 -0.00062 -0.00100 -3.07766 D13 0.07414 -0.00003 -0.00012 -0.00134 -0.00145 0.07269 D14 -1.56928 -0.00008 0.00056 -0.00221 -0.00165 -1.57092 D15 2.57643 -0.00001 0.00064 -0.00175 -0.00111 2.57531 D16 0.52344 -0.00001 0.00063 -0.00170 -0.00107 0.52237 D17 1.49223 -0.00005 0.00070 -0.00061 0.00009 1.49232 D18 -0.64526 0.00002 0.00078 -0.00015 0.00063 -0.64463 D19 -2.69824 0.00001 0.00077 -0.00010 0.00067 -2.69757 D20 -0.00414 0.00006 -0.00027 0.00159 0.00132 -0.00282 D21 3.13168 -0.00001 0.00002 -0.00012 -0.00009 3.13158 D22 -0.00045 -0.00005 0.00012 -0.00108 -0.00096 -0.00141 D23 -3.13616 0.00002 -0.00018 0.00066 0.00048 -3.13568 D24 0.00504 0.00002 0.00009 0.00006 0.00016 0.00520 D25 3.13698 0.00002 -0.00019 0.00081 0.00062 3.13760 D26 -0.00462 -0.00013 0.00055 -0.00426 -0.00371 -0.00833 D27 -3.12307 -0.00006 0.00056 -0.00130 -0.00074 -3.12381 D28 0.01212 0.00004 0.00015 0.00058 0.00073 0.01285 D29 3.14088 0.00004 -0.00007 0.00139 0.00132 -3.14098 D30 0.94413 -0.00013 -0.00045 0.00356 0.00310 0.94723 D31 3.06974 0.00010 -0.00009 0.00493 0.00484 3.07458 D32 -1.09707 0.00017 0.00020 0.00386 0.00406 -1.09301 D33 3.06392 -0.00014 -0.00062 0.00334 0.00272 3.06664 D34 -1.09365 0.00009 -0.00026 0.00472 0.00446 -1.08919 D35 1.02272 0.00017 0.00003 0.00365 0.00367 1.02640 D36 -1.11313 -0.00022 -0.00055 0.00289 0.00234 -1.11080 D37 1.01248 0.00002 -0.00019 0.00426 0.00407 1.01655 D38 3.12886 0.00009 0.00010 0.00319 0.00329 3.13215 D39 -1.01759 0.00017 0.00498 0.00022 0.00520 -1.01239 D40 1.10381 0.00029 0.00524 0.00152 0.00676 1.11057 D41 -3.11446 0.00027 0.00487 0.00176 0.00663 -3.10782 D42 -3.13224 -0.00018 0.00466 -0.00109 0.00357 -3.12866 D43 -1.01083 -0.00006 0.00491 0.00021 0.00513 -1.00570 D44 1.05409 -0.00007 0.00455 0.00045 0.00500 1.05909 D45 1.04609 0.00004 0.00489 -0.00025 0.00464 1.05073 D46 -3.11569 0.00016 0.00514 0.00105 0.00619 -3.10950 D47 -1.05077 0.00014 0.00478 0.00129 0.00606 -1.04471 D48 -0.03016 0.00013 0.00690 0.00013 0.00703 -0.02313 D49 -3.13977 0.00019 0.00829 -0.00077 0.00753 -3.13224 D50 2.03912 0.00018 0.00666 0.00038 0.00704 2.04616 D51 -1.07049 0.00025 0.00805 -0.00051 0.00753 -1.06295 D52 -2.13209 0.00004 0.00661 -0.00005 0.00657 -2.12552 D53 1.04149 0.00010 0.00800 -0.00094 0.00706 1.04855 D54 1.01092 0.00026 -0.00012 0.00055 0.00043 1.01136 D55 3.10502 0.00024 -0.00014 0.00047 0.00033 3.10535 D56 -1.08485 0.00026 -0.00020 0.00075 0.00055 -1.08429 D57 -1.12055 -0.00030 -0.00058 -0.00170 -0.00228 -1.12283 D58 0.97355 -0.00031 -0.00060 -0.00177 -0.00238 0.97117 D59 3.06686 -0.00029 -0.00066 -0.00150 -0.00216 3.06471 D60 3.09400 0.00003 0.00005 -0.00117 -0.00112 3.09288 D61 -1.09509 0.00002 0.00002 -0.00124 -0.00122 -1.09631 D62 0.99823 0.00003 -0.00003 -0.00096 -0.00100 0.99723 D63 2.37871 0.00004 0.00056 -0.00457 -0.00401 2.37470 D64 -0.78792 -0.00004 0.00056 -0.00779 -0.00723 -0.79515 D65 -1.76566 0.00000 0.00097 -0.00374 -0.00276 -1.76842 D66 1.35090 -0.00008 0.00097 -0.00695 -0.00599 1.34491 D67 0.31554 -0.00007 0.00061 -0.00445 -0.00384 0.31170 D68 -2.85109 -0.00015 0.00061 -0.00767 -0.00706 -2.85815 D69 -0.01392 0.00007 -0.00078 0.00333 0.00255 -0.01137 D70 3.14153 0.00006 -0.00053 0.00244 0.00191 -3.13974 D71 3.10539 -0.00001 -0.00010 0.00021 0.00011 3.10551 D72 -0.02234 -0.00001 0.00015 -0.00067 -0.00053 -0.02286 D73 2.85450 0.00000 0.00028 -0.00012 0.00017 2.85467 D74 -0.28821 0.00000 0.00034 -0.00020 0.00014 -0.28806 D75 -0.30161 0.00001 0.00002 0.00081 0.00084 -0.30078 D76 2.83886 0.00001 0.00008 0.00073 0.00081 2.83968 D77 3.12903 -0.00000 0.00013 -0.00022 -0.00009 3.12894 D78 -0.03155 0.00001 0.00012 -0.00008 0.00003 -0.03152 D79 -0.01146 -0.00000 0.00007 -0.00014 -0.00006 -0.01152 D80 3.11115 0.00001 0.00006 -0.00000 0.00006 3.11120 D81 -3.13229 -0.00000 -0.00011 0.00011 0.00001 -3.13229 D82 0.00153 -0.00001 -0.00009 -0.00004 -0.00013 0.00140 D83 0.00820 -0.00000 -0.00005 0.00003 -0.00002 0.00819 D84 -3.14116 -0.00001 -0.00003 -0.00012 -0.00016 -3.14131 D85 0.00685 0.00000 -0.00005 0.00014 0.00009 0.00695 D86 3.13891 0.00001 -0.00004 0.00016 0.00013 3.13904 D87 -3.11595 -0.00001 -0.00004 0.00001 -0.00003 -3.11597 D88 0.01611 -0.00000 -0.00002 0.00003 0.00001 0.01612 D89 3.13852 0.00000 0.00002 -0.00002 0.00000 3.13852 D90 0.00108 -0.00000 0.00001 -0.00005 -0.00004 0.00104 D91 0.00641 -0.00000 0.00000 -0.00004 -0.00003 0.00638 D92 -3.13103 -0.00000 -0.00001 -0.00007 -0.00008 -3.13110 D93 3.14146 -0.00001 0.00001 -0.00009 -0.00008 3.14138 D94 0.00318 0.00000 -0.00000 0.00005 0.00005 0.00323 D95 -0.00428 -0.00000 0.00002 -0.00005 -0.00004 -0.00432 D96 3.14062 0.00001 0.00001 0.00008 0.00009 3.14071 D97 -0.00042 0.00000 0.00001 0.00006 0.00007 -0.00035 D98 -3.13420 0.00001 -0.00001 0.00022 0.00021 -3.13399 D99 3.13784 -0.00000 0.00001 -0.00007 -0.00006 3.13778 D100 0.00407 0.00000 -0.00000 0.00008 0.00008 0.00414 D101 -3.11050 0.00000 0.00037 -0.00045 -0.00009 -3.11059 D102 0.02595 0.00004 0.00080 -0.00057 0.00023 0.02618 D103 0.00058 -0.00005 -0.00096 0.00040 -0.00056 0.00002 D104 3.13703 -0.00002 -0.00052 0.00028 -0.00024 3.13679 D105 -0.02172 0.00012 0.00084 0.00033 0.00117 -0.02054 D106 3.10948 -0.00003 -0.00042 0.00023 -0.00019 3.10929 D107 -3.13236 0.00018 0.00219 -0.00054 0.00165 -3.13071 D108 -0.00116 0.00003 0.00092 -0.00064 0.00029 -0.00088 D109 3.14037 0.00002 0.00036 -0.00027 0.00009 3.14046 D110 0.00036 0.00004 0.00033 0.00018 0.00050 0.00086 D111 0.00394 -0.00002 -0.00008 -0.00015 -0.00023 0.00371 D112 -3.13607 0.00001 -0.00011 0.00030 0.00018 -3.13589 D113 -3.14076 0.00003 0.00037 -0.00008 0.00028 -3.14048 D114 0.00021 0.00000 -0.00014 0.00027 0.00013 0.00034 D115 -0.00076 0.00000 0.00040 -0.00053 -0.00013 -0.00089 D116 3.14022 -0.00002 -0.00010 -0.00018 -0.00028 3.13994 D117 0.00019 -0.00003 -0.00046 0.00030 -0.00016 0.00004 D118 3.14086 -0.00005 -0.00080 0.00042 -0.00037 3.14049 D119 -3.14077 0.00000 0.00005 -0.00006 -0.00001 -3.14077 D120 -0.00010 -0.00003 -0.00029 0.00007 -0.00022 -0.00032 D121 3.13210 -0.00014 -0.00146 0.00020 -0.00127 3.13084 D122 0.00078 0.00001 -0.00021 0.00029 0.00008 0.00085 D123 -0.00858 -0.00011 -0.00113 0.00007 -0.00106 -0.00964 D124 -3.13991 0.00003 0.00012 0.00017 0.00028 -3.13963 Item Value Threshold Converged? Maximum Force 0.000804 0.000002 NO RMS Force 0.000176 0.000001 NO Maximum Displacement 0.040097 0.000006 NO RMS Displacement 0.010899 0.000004 NO Predicted change in Energy=-1.783133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973000 7.916021 6.653871 2 9 0 -2.010175 10.808831 2.894754 3 9 0 2.346183 9.531687 -0.059144 4 8 0 1.103217 8.402753 4.437123 5 7 0 1.142423 11.161416 5.059282 6 7 0 2.191217 10.885226 5.860107 7 7 0 2.715647 12.539621 4.413926 8 7 0 -0.483849 7.360992 6.491643 9 7 0 3.721842 4.253994 12.046871 10 6 0 3.107401 11.735919 5.437957 11 6 0 1.473645 12.143633 4.202157 12 6 0 -0.081534 10.388671 5.139505 13 6 0 -0.046241 9.170436 4.181914 14 6 0 -1.334519 8.311087 4.366138 15 6 0 -1.317752 7.086092 3.441787 16 6 0 -1.466339 7.857073 5.796858 17 6 0 -2.202823 7.228302 8.025747 18 6 0 -0.879461 7.004998 7.766214 19 6 0 2.944419 4.723087 11.328374 20 6 0 0.106524 6.424854 8.696043 21 6 0 -0.148282 6.368226 10.072394 22 6 0 0.776678 5.807909 10.939253 23 6 0 1.979560 5.302143 10.432543 24 6 0 2.250489 5.361115 9.061323 25 6 0 1.315966 5.920485 8.202455 26 6 0 0.059441 9.665210 2.744456 27 6 0 1.172317 9.353215 1.964558 28 6 0 1.262913 9.845618 0.671803 29 6 0 0.285323 10.647817 0.106032 30 6 0 -0.829656 10.965425 0.875358 31 6 0 -0.920166 10.472537 2.166263 32 1 0 4.089030 11.782950 5.887592 33 1 0 0.786584 12.532907 3.463176 34 1 0 0.973241 7.972735 5.301978 35 1 0 -2.197523 8.937060 4.124568 36 1 0 -2.761573 7.011055 8.923900 37 1 0 -1.067745 6.779902 10.474503 38 1 0 0.578206 5.767404 12.004154 39 1 0 3.184805 4.967930 8.676952 40 1 0 1.515205 5.963560 7.137956 41 1 0 1.961622 8.733665 2.370095 42 1 0 0.398652 11.011588 -0.908008 43 1 0 -1.627751 11.589122 0.490347 44 1 0 -0.926853 11.038209 4.906257 45 1 0 -0.166884 10.047635 6.172779 46 1 0 -0.431229 6.481247 3.643597 47 1 0 -2.207402 6.474803 3.607749 48 1 0 -1.301151 7.396843 2.394800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840076 0.000000 3 F 8.716000 5.416130 0.000000 4 O 4.665449 4.226266 4.799571 0.000000 5 N 5.478321 3.840361 5.504847 2.828222 0.000000 6 N 6.009606 5.143039 6.074012 3.061258 1.348173 7 N 7.665228 5.257082 5.403010 4.440061 2.188827 8 N 2.555434 5.211034 7.458808 2.797337 4.374887 9 N 9.344292 12.632623 13.277879 9.054151 10.158360 10 C 7.282948 5.789383 5.971282 4.016020 2.081967 11 C 6.607288 3.953227 5.073684 3.766512 1.345036 12 C 4.094859 2.989163 5.801223 2.416785 1.449704 13 C 4.031134 2.863242 4.882701 1.405604 2.479253 14 C 2.841552 2.976610 5.883923 2.440491 3.839279 15 C 3.707575 3.825896 5.626888 2.930082 5.027625 16 C 1.734350 4.175026 7.185570 2.957915 4.274147 17 C 1.717024 6.259743 9.558478 5.018710 5.954827 18 C 2.539719 6.283215 8.833186 4.119172 5.356427 19 C 8.189118 11.519993 12.375625 8.026164 9.165194 20 C 3.984659 7.573283 9.556243 4.800404 6.060869 21 C 4.696914 8.643155 10.903114 6.120606 7.054919 22 C 6.071961 9.873688 11.717278 7.008390 7.960393 23 C 6.755632 10.151840 11.318081 6.806381 7.993986 24 C 6.293505 9.265929 10.029245 5.652523 7.133557 25 C 4.977499 7.945491 9.075029 4.514935 6.113674 26 C 5.247750 2.369340 3.620385 2.355502 2.961401 27 C 6.421747 3.621096 2.346313 2.649855 3.584383 28 C 7.579672 4.072149 1.343990 4.035468 4.582118 29 C 7.807276 3.615551 2.349504 4.946475 5.053028 30 C 6.876337 2.344379 3.607610 4.794733 4.629550 31 C 5.557744 1.353481 4.062841 3.678980 3.619169 32 H 8.087805 6.863402 6.593130 4.737581 3.123283 33 H 6.755046 3.334277 4.883278 4.255233 2.134284 34 H 4.171767 4.768536 5.749516 0.974568 3.202375 35 H 2.835711 2.247458 6.205022 3.358283 4.120278 36 H 2.452896 7.165075 10.636627 6.083139 6.884907 37 H 4.417917 8.635568 11.409862 6.617905 7.308018 38 H 6.771495 10.728321 12.760044 8.029985 8.811637 39 H 7.120579 9.723053 9.891943 5.840134 7.457756 40 H 4.918376 7.342324 8.075909 3.662498 5.610486 41 H 6.585572 4.511846 2.585716 2.262514 3.714403 42 H 8.839264 4.506058 2.589122 5.989396 6.015330 43 H 7.300027 2.556614 4.508562 5.760919 5.360221 44 H 4.121763 2.296159 6.134947 3.359599 2.078581 45 H 3.556615 3.837003 6.739330 2.707636 2.048089 46 H 4.192961 4.667099 5.543419 2.583871 5.136586 47 H 3.455735 4.396710 6.597408 3.919828 5.940759 48 H 4.604813 3.520559 4.886967 3.311181 5.219437 6 7 8 9 10 6 N 0.000000 7 N 2.259090 0.000000 8 N 4.469344 6.432097 0.000000 9 N 9.197396 11.310432 7.629013 0.000000 10 C 1.319577 1.359429 5.757370 10.001724 0.000000 11 C 2.201658 1.320690 5.652184 11.350786 2.088681 12 C 2.435412 3.602398 3.340206 9.990577 3.474688 13 C 3.280709 4.362712 2.966553 10.011364 4.254973 14 C 4.613995 5.855478 2.478728 10.050893 5.710422 15 C 5.709164 6.852323 3.173734 10.366569 6.722169 16 C 4.748834 6.428666 1.301579 8.886060 6.007774 17 C 6.113156 8.089913 2.307802 7.753554 7.430595 18 C 5.302686 7.402343 1.381221 6.860323 6.610406 19 C 8.272920 10.438397 6.488878 1.157874 9.159879 20 C 5.681847 7.907870 2.466632 5.386205 6.915764 21 C 6.604536 8.849093 3.730947 4.831811 7.803179 22 C 7.319685 9.573684 4.876702 3.509340 8.416521 23 C 7.219611 9.441751 5.083103 2.596193 8.222614 24 C 6.384911 8.564205 4.251984 3.507719 7.382493 25 C 5.558894 7.754032 2.870761 4.831663 6.683633 26 C 3.967390 4.254972 4.432381 11.367909 4.564300 27 C 4.308192 4.305166 5.215970 11.582537 4.635335 28 C 5.372246 4.834415 6.564685 12.911420 5.448999 29 C 6.066150 5.295597 7.222941 13.974057 6.130050 30 C 5.829222 5.250593 6.682379 13.804425 6.075474 31 C 4.847216 4.748048 5.346120 12.563635 5.340544 32 H 2.099609 2.151842 6.389821 9.734306 1.080731 33 H 3.230036 2.150641 6.126526 12.281530 3.149785 34 H 3.205866 4.968003 1.978040 8.177862 4.328357 35 H 5.105731 6.099296 3.320198 10.942252 6.140099 36 H 6.994723 8.994712 3.350575 7.706426 8.301867 37 H 6.983349 9.177091 4.067158 5.638502 8.207359 38 H 8.157402 10.394380 5.835689 3.489224 9.226860 39 H 6.628440 8.701953 4.895033 3.486326 7.503516 40 H 5.129589 7.218447 2.523243 5.647062 6.224565 41 H 4.106351 4.385328 4.985150 10.807674 4.442760 42 H 7.002617 6.002194 8.298223 14.984578 6.937813 43 H 6.626787 5.929842 7.429748 14.696105 6.849968 44 H 3.264290 3.970444 4.028850 10.891479 4.128523 45 H 2.521896 4.196729 2.724003 9.121042 3.756488 46 H 5.584368 6.870234 2.981289 9.634504 6.584314 47 H 6.623654 7.852920 3.474595 10.550200 7.699099 48 H 6.031070 6.830790 4.177725 11.325653 6.893744 11 12 13 14 15 11 C 0.000000 12 C 2.525291 0.000000 13 C 3.339216 1.549942 0.000000 14 C 4.754060 2.546453 1.559513 0.000000 15 C 5.826558 3.913759 2.551279 1.534705 0.000000 16 C 5.437019 2.959524 2.519850 1.506807 2.482510 17 C 7.231648 4.776839 4.816407 3.913964 4.670788 18 C 6.681706 4.357239 4.269729 3.670622 4.347338 19 C 10.392817 8.919492 8.932796 8.925009 9.270823 20 C 7.400572 5.328806 5.285728 4.937870 5.483886 21 C 8.393191 6.364104 6.523844 6.143551 6.771111 22 C 9.274461 7.440227 7.592457 7.343629 7.888750 23 C 9.267127 7.624771 7.624823 7.539107 7.932554 24 C 8.379590 6.789352 6.602615 6.602983 6.876560 25 C 7.399650 5.594582 5.346264 5.239978 5.564087 26 C 3.204285 2.505899 1.523895 2.531132 3.005792 27 C 3.589441 3.567156 2.536722 3.624616 3.677294 28 C 4.217663 4.697106 3.806656 4.769648 4.684829 29 C 4.519714 5.053473 4.348034 5.121786 5.136438 30 C 4.214376 4.367526 3.843051 4.414289 4.676968 31 C 3.559179 3.090389 2.553833 3.111753 3.640474 32 H 3.132255 4.460634 5.180254 6.616913 7.568073 33 H 1.081518 2.856827 3.537851 4.810217 5.839220 34 H 4.342396 2.641154 1.930900 2.513172 3.081411 35 H 4.874998 2.759471 2.164664 1.093150 2.160156 36 H 8.159368 5.736945 5.875575 4.949723 5.669551 37 H 8.635427 6.515982 6.808436 6.303001 7.043817 38 H 10.115793 8.301492 8.553245 8.274547 8.868356 39 H 8.628011 7.250306 6.950258 7.084074 7.222643 40 H 6.842072 5.111261 4.632532 4.616794 4.790343 41 H 3.901597 3.818791 2.739520 3.876506 3.823259 42 H 5.343307 6.098444 5.430937 6.173589 6.105430 43 H 4.868642 5.044457 4.688164 5.084610 5.392994 44 H 2.734978 1.091269 2.188316 2.809826 4.232814 45 H 3.311781 1.091442 2.178893 2.764584 4.189696 46 H 6.000262 4.198570 2.769429 2.164788 1.092011 47 H 6.785209 4.709985 3.502389 2.170027 1.092106 48 H 5.787750 4.239328 2.813221 2.173275 1.092255 16 17 18 19 20 16 C 0.000000 17 C 2.430165 0.000000 18 C 2.224594 1.366934 0.000000 19 C 7.737850 6.608899 5.702470 0.000000 20 C 3.595889 2.535332 1.474217 4.228336 0.000000 21 C 4.715310 3.024836 2.501713 3.721393 1.400883 22 C 5.972806 4.402665 3.774121 2.455067 2.421098 23 C 6.315969 5.195679 4.264156 1.438323 2.790014 24 C 5.540880 4.938704 3.765136 2.455227 2.421065 25 C 4.156740 3.758123 2.487242 3.722498 1.400274 26 C 3.861933 6.240865 5.759889 10.316556 6.776689 27 C 4.887481 7.255676 6.586587 10.595258 7.417823 28 C 6.137534 8.540618 7.936596 11.942792 8.799277 29 C 6.575870 8.978075 8.561848 12.965885 9.573592 30 C 5.855629 8.184115 7.948042 12.746607 9.091553 31 C 4.507791 6.819371 6.586724 11.486317 7.750861 32 H 6.803151 8.056298 7.144505 8.986318 7.242716 33 H 5.690796 7.608709 7.200669 11.292072 8.071784 34 H 2.491954 4.249762 3.231328 7.124830 3.829727 35 H 2.120745 4.259000 4.328018 9.802651 5.702473 36 H 3.488806 1.079850 2.209664 6.601109 2.936244 37 H 4.816589 2.736032 2.724141 4.588796 2.160529 38 H 6.861298 5.069129 4.649362 2.673245 3.405631 39 H 6.186698 5.878765 4.636523 2.673532 3.405702 40 H 3.778034 4.026348 2.685839 4.597938 2.150537 41 H 4.925651 7.182974 6.338623 9.864147 6.984956 42 H 7.640968 10.044546 9.639942 13.991256 10.647125 43 H 6.489477 8.725234 8.632055 13.620206 9.849407 44 H 3.347214 5.086719 4.944532 9.803627 6.059158 45 H 2.574579 3.940454 3.507769 8.038108 4.423364 46 H 2.756970 4.785381 4.179856 8.575658 5.081296 47 H 2.692962 4.481795 4.397427 9.445519 5.589945 48 H 3.437019 5.705171 5.402171 10.246100 6.529316 21 22 23 24 25 21 C 0.000000 22 C 1.385983 0.000000 23 C 2.407062 1.399814 0.000000 24 C 2.791172 2.428655 1.398973 0.000000 25 C 2.416850 2.791696 2.407488 1.387041 0.000000 26 C 8.038154 9.085587 9.045988 7.951650 6.737327 27 C 8.740203 9.657684 9.421762 8.213610 7.121490 28 C 10.121997 11.043552 10.790218 9.564001 8.492361 29 C 10.855012 11.875386 11.750893 10.583399 9.431964 30 C 10.304562 11.422008 11.458807 10.387763 9.151036 31 C 8.941369 10.079850 10.172157 9.149948 7.883976 32 H 8.049013 8.496592 8.191905 7.395456 6.885998 33 H 9.086201 10.055716 10.113320 9.215035 8.152616 34 H 5.156465 6.041852 5.870898 4.752325 3.569588 35 H 6.795214 8.067056 8.393521 7.546108 6.170372 36 H 2.926014 4.245989 5.260677 5.278442 4.282073 37 H 1.084704 2.136038 3.386975 3.875657 3.403363 38 H 2.149528 1.083996 2.156437 3.409085 3.875647 39 H 3.875249 3.409200 2.155555 1.084104 2.150597 40 H 3.397333 3.875501 3.392257 2.145443 1.083840 41 H 8.329010 9.132065 8.762348 7.498671 6.507478 42 H 11.934370 12.945222 12.794731 11.607959 10.476704 43 H 11.011912 12.181270 12.303905 11.282307 10.013767 44 H 7.007417 8.164257 8.478770 7.719422 6.487392 45 H 5.361473 6.448632 6.728484 6.012557 4.832369 46 H 6.436012 7.425564 7.300135 6.148013 4.914298 47 H 6.785497 7.943578 8.092194 7.131239 5.816589 48 H 7.831513 8.935868 8.930629 7.823098 6.538943 26 27 28 29 30 26 C 0.000000 27 C 1.394301 0.000000 28 C 2.403494 1.386320 0.000000 29 C 2.824503 2.432462 1.385389 0.000000 30 C 2.444296 2.791679 2.382068 1.391371 0.000000 31 C 1.394889 2.381607 2.718874 2.393424 1.384763 32 H 5.531881 5.459032 6.240564 7.013070 7.069958 33 H 3.044500 3.536254 3.903866 3.882685 3.430165 34 H 3.200066 3.617144 5.003011 5.884484 5.639291 35 H 2.743866 4.024258 4.972090 5.023927 4.067271 36 H 7.293023 8.330285 9.608763 10.013211 9.173243 37 H 8.327615 9.168368 10.532023 11.148845 10.474678 38 H 10.060021 10.677289 12.063284 12.863496 12.363317 39 H 8.186992 8.266623 9.569112 10.683107 10.627827 40 H 5.926576 6.194464 7.546201 8.538315 8.350878 41 H 2.150863 1.082268 2.146818 3.405867 3.873787 42 H 3.907466 3.405935 2.145283 1.083260 2.165933 43 H 3.410141 3.874656 3.380632 2.166473 1.083599 44 H 2.744319 3.987394 4.914056 4.966280 4.032728 45 H 3.457003 4.470437 5.687343 6.113111 5.417036 46 H 3.344672 3.693065 4.797986 5.512541 5.284860 47 H 4.007812 4.733691 5.659087 5.990805 5.434137 48 H 2.668139 3.182851 3.942036 4.280676 3.907147 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.973231 4.164899 0.000000 34 H 4.434716 4.956695 4.920488 0.000000 35 H 2.797193 7.122366 4.719370 3.517096 0.000000 36 H 7.812701 8.883744 8.538137 5.290744 5.202041 37 H 9.093084 8.524234 9.257122 5.687133 6.800838 38 H 11.007611 9.269575 10.897879 7.066732 8.935283 39 H 9.462587 7.419073 9.495463 5.030936 8.089972 40 H 7.140003 6.484851 7.562488 2.775126 5.630858 41 H 3.371932 5.118280 4.124292 3.186197 4.518632 42 H 3.388363 7.771362 4.644583 6.937486 6.030806 43 H 2.134510 7.864439 3.944294 6.557073 4.534935 44 H 2.797784 5.164953 2.693041 3.628234 2.576911 45 H 4.098798 4.604938 3.798372 2.522575 3.090638 46 H 4.283920 7.319583 6.175614 2.635773 3.063029 47 H 4.440353 8.545126 6.759104 3.902654 2.515932 48 H 3.107616 7.777633 5.646169 3.735799 2.483516 36 37 38 39 40 36 H 0.000000 37 H 2.307998 0.000000 38 H 4.710494 2.464577 0.000000 39 H 6.292436 4.959699 4.301604 0.000000 40 H 4.751597 4.297743 4.959469 2.479385 0.000000 41 H 8.260043 8.869931 10.174853 7.446703 5.532203 42 H 11.075094 12.231887 13.937634 11.668758 9.563829 43 H 9.662767 11.096196 13.089171 11.576760 9.258284 44 H 5.977092 7.011305 8.968096 8.244523 6.057739 45 H 4.849938 5.476719 7.271896 6.580889 4.521135 46 H 5.795929 6.866995 8.451476 6.379693 4.033255 47 H 5.371790 6.967367 8.874663 7.552707 5.155728 48 H 6.701552 8.106583 9.926063 8.092518 5.699446 41 42 43 44 45 41 H 0.000000 42 H 4.286930 0.000000 43 H 4.956883 2.528883 0.000000 44 H 4.481777 5.963502 4.505000 0.000000 45 H 4.551644 7.168444 6.066330 1.778446 0.000000 46 H 3.524334 6.475323 6.120869 4.754562 4.380155 47 H 4.900511 6.911296 6.017512 4.914327 4.848528 48 H 3.526101 5.183075 4.616148 4.439264 4.752514 46 47 48 46 H 0.000000 47 H 1.776547 0.000000 48 H 1.776112 1.772765 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357014 0.0723921 0.0650280 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9543691234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.009951 0.002062 -0.001865 Rot= 1.000000 -0.000043 -0.000103 0.000220 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2982 2517. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2859 2404. Error on total polarization charges = 0.01062 SCF Done: E(RM062X) = -1794.88268432 A.U. after 9 cycles NFock= 9 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 0.000071929 0.000144529 0.000135618 2 9 0.000021105 0.000033891 0.000000467 3 9 -0.000042737 0.000016773 0.000039438 4 8 -0.000015570 0.000023449 0.000070040 5 7 0.000039184 -0.000061231 0.000037841 6 7 0.000002400 0.000015092 -0.000100872 7 7 -0.000049897 -0.000028367 -0.000011709 8 7 0.000172668 0.000001251 -0.000065354 9 7 0.000046485 0.000062425 0.000162575 10 6 0.000091515 0.000025054 0.000129062 11 6 0.000032717 0.000098932 -0.000086990 12 6 -0.000065108 0.000188082 0.000051646 13 6 0.000134872 -0.000139665 0.000085367 14 6 -0.000123156 -0.000061038 0.000002223 15 6 0.000011732 0.000005963 -0.000047628 16 6 -0.000114923 -0.000087560 -0.000027933 17 6 -0.000072469 -0.000115700 0.000008934 18 6 -0.000039129 0.000129809 -0.000031173 19 6 -0.000074035 -0.000123544 -0.000340580 20 6 -0.000065335 0.000035531 -0.000013807 21 6 -0.000050977 0.000001746 0.000170925 22 6 -0.000148214 0.000073940 0.000054811 23 6 0.000049135 0.000055291 0.000121196 24 6 0.000066445 -0.000003300 -0.000112472 25 6 0.000155152 -0.000071105 -0.000044323 26 6 -0.000001111 0.000011611 -0.000011303 27 6 -0.000033712 0.000015882 0.000014354 28 6 0.000139994 -0.000049592 -0.000120546 29 6 -0.000088813 0.000049988 0.000077159 30 6 -0.000008795 0.000023075 -0.000021556 31 6 -0.000003690 -0.000079167 -0.000070161 32 1 0.000003929 -0.000006232 0.000012842 33 1 -0.000020030 -0.000021128 0.000011144 34 1 -0.000051939 0.000024630 -0.000088936 35 1 0.000032306 -0.000102316 0.000002106 36 1 -0.000023929 -0.000028546 0.000012088 37 1 0.000012045 -0.000022675 0.000015020 38 1 -0.000037098 0.000013101 0.000010429 39 1 0.000023145 -0.000001079 -0.000038153 40 1 0.000023903 -0.000014584 0.000010376 41 1 -0.000006363 -0.000011532 0.000009792 42 1 0.000008280 0.000002128 -0.000016656 43 1 0.000001724 0.000000765 -0.000000038 44 1 -0.000014492 -0.000052385 0.000073208 45 1 -0.000039390 -0.000009909 -0.000039984 46 1 0.000004886 -0.000003771 0.000010763 47 1 0.000043565 0.000036165 -0.000004764 48 1 0.000001797 0.000005325 -0.000034488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340580 RMS 0.000071819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241082 RMS 0.000047423 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.61D-05 DEPred=-1.78D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 7.1352D-01 9.8721D-02 Trust test= 9.03D-01 RLast= 3.29D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00261 0.00297 0.00455 0.00734 0.00884 Eigenvalues --- 0.01099 0.01106 0.01249 0.01487 0.01547 Eigenvalues --- 0.01636 0.01711 0.01793 0.01845 0.01926 Eigenvalues --- 0.02096 0.02104 0.02151 0.02157 0.02185 Eigenvalues --- 0.02186 0.02195 0.02207 0.02209 0.02212 Eigenvalues --- 0.02216 0.02233 0.02242 0.02251 0.02257 Eigenvalues --- 0.02265 0.02269 0.02360 0.02444 0.02462 Eigenvalues --- 0.02530 0.02767 0.03246 0.04441 0.04673 Eigenvalues --- 0.04965 0.05399 0.05462 0.05594 0.05658 Eigenvalues --- 0.05861 0.07008 0.07894 0.09390 0.12678 Eigenvalues --- 0.15668 0.15950 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16061 0.16298 0.17570 Eigenvalues --- 0.18498 0.19194 0.20528 0.22005 0.22046 Eigenvalues --- 0.22391 0.22875 0.23391 0.23543 0.23724 Eigenvalues --- 0.24133 0.24173 0.24561 0.24891 0.24993 Eigenvalues --- 0.24997 0.24999 0.25050 0.25166 0.25708 Eigenvalues --- 0.26825 0.28344 0.29022 0.29347 0.30223 Eigenvalues --- 0.30723 0.32295 0.33245 0.34498 0.34536 Eigenvalues --- 0.34568 0.34645 0.34757 0.34971 0.35260 Eigenvalues --- 0.35379 0.35493 0.35497 0.35530 0.35549 Eigenvalues --- 0.35604 0.35713 0.35781 0.36043 0.36182 Eigenvalues --- 0.38155 0.38981 0.39878 0.41900 0.42548 Eigenvalues --- 0.43135 0.43222 0.44237 0.45769 0.46691 Eigenvalues --- 0.46728 0.46773 0.46882 0.47047 0.47342 Eigenvalues --- 0.47778 0.48091 0.48389 0.50023 0.52492 Eigenvalues --- 0.52843 0.53722 0.54174 0.56296 0.59913 Eigenvalues --- 0.64280 0.64939 1.29622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.05536510D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13248 -0.02236 0.16783 -0.12085 -0.07168 RFO-DIIS coefs: -0.08605 0.00062 Iteration 1 RMS(Cart)= 0.00459606 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27745 0.00005 -0.00039 0.00029 -0.00010 3.27735 R2 3.24471 -0.00004 0.00023 -0.00020 0.00003 3.24473 R3 2.55771 -0.00001 0.00023 -0.00008 0.00015 2.55786 R4 2.53977 -0.00006 -0.00029 -0.00005 -0.00034 2.53943 R5 2.65621 -0.00008 -0.00025 -0.00024 -0.00048 2.65572 R6 1.84167 -0.00008 0.00014 -0.00022 -0.00008 1.84159 R7 2.54768 0.00001 -0.00040 0.00041 0.00001 2.54769 R8 2.54175 0.00007 0.00032 -0.00015 0.00017 2.54192 R9 2.73954 0.00011 -0.00054 0.00042 -0.00012 2.73942 R10 2.49364 -0.00000 0.00003 0.00002 0.00004 2.49368 R11 2.56895 0.00006 -0.00016 0.00011 -0.00005 2.56890 R12 2.49574 0.00002 -0.00060 0.00052 -0.00008 2.49566 R13 2.45963 0.00003 -0.00000 0.00004 0.00004 2.45967 R14 2.61013 0.00004 -0.00022 0.00020 -0.00001 2.61012 R15 2.18807 0.00011 -0.00014 0.00012 -0.00002 2.18804 R16 2.04229 0.00001 -0.00014 0.00017 0.00003 2.04232 R17 2.04377 -0.00000 0.00000 0.00001 0.00001 2.04379 R18 2.92897 0.00015 -0.00048 0.00072 0.00025 2.92921 R19 2.06220 -0.00004 0.00027 -0.00024 0.00004 2.06224 R20 2.06253 -0.00003 0.00017 -0.00014 0.00004 2.06256 R21 2.94705 0.00007 -0.00006 0.00029 0.00023 2.94728 R22 2.87974 0.00010 -0.00029 0.00053 0.00024 2.87998 R23 2.90017 0.00001 0.00006 -0.00003 0.00003 2.90021 R24 2.84745 0.00002 -0.00021 0.00031 0.00010 2.84755 R25 2.06575 -0.00008 0.00014 -0.00023 -0.00009 2.06566 R26 2.06360 0.00001 0.00000 0.00002 0.00002 2.06362 R27 2.06378 -0.00006 0.00014 -0.00022 -0.00007 2.06371 R28 2.06406 0.00003 -0.00008 0.00015 0.00006 2.06413 R29 2.58313 0.00003 -0.00001 0.00002 0.00002 2.58315 R30 2.04062 0.00003 -0.00011 0.00013 0.00003 2.04065 R31 2.78587 -0.00001 0.00002 -0.00008 -0.00006 2.78581 R32 2.71804 -0.00011 0.00028 -0.00037 -0.00008 2.71795 R33 2.64729 0.00014 -0.00034 0.00044 0.00009 2.64738 R34 2.64613 0.00018 -0.00044 0.00057 0.00013 2.64626 R35 2.61913 -0.00008 0.00009 -0.00025 -0.00016 2.61897 R36 2.04979 -0.00001 0.00006 -0.00004 0.00002 2.04981 R37 2.64526 0.00019 -0.00038 0.00058 0.00020 2.64546 R38 2.04846 0.00002 -0.00002 0.00007 0.00005 2.04850 R39 2.64368 0.00009 -0.00025 0.00031 0.00006 2.64373 R40 2.62113 -0.00009 0.00015 -0.00029 -0.00014 2.62099 R41 2.04866 0.00003 -0.00006 0.00013 0.00007 2.04873 R42 2.04816 -0.00001 0.00002 -0.00002 0.00000 2.04816 R43 2.63485 0.00001 -0.00019 0.00013 -0.00006 2.63479 R44 2.63596 0.00002 0.00006 -0.00000 0.00005 2.63601 R45 2.61977 0.00006 -0.00002 0.00019 0.00016 2.61993 R46 2.04519 0.00001 0.00001 -0.00002 -0.00001 2.04518 R47 2.61800 0.00006 -0.00013 0.00017 0.00005 2.61805 R48 2.62931 -0.00004 0.00013 -0.00012 0.00001 2.62932 R49 2.04706 0.00002 -0.00006 0.00007 0.00001 2.04708 R50 2.61682 -0.00001 -0.00009 0.00000 -0.00009 2.61673 R51 2.04771 -0.00000 0.00002 -0.00001 0.00002 2.04772 A1 1.56233 0.00004 -0.00015 0.00034 0.00018 1.56251 A2 1.86821 -0.00009 0.00108 -0.00134 -0.00026 1.86795 A3 1.91406 -0.00003 0.00050 -0.00081 -0.00031 1.91375 A4 2.11149 -0.00001 -0.00000 0.00047 0.00046 2.11195 A5 2.25547 0.00005 -0.00040 0.00036 -0.00004 2.25543 A6 1.79058 0.00008 -0.00115 0.00169 0.00054 1.79112 A7 1.78701 0.00005 -0.00083 0.00129 0.00046 1.78747 A8 1.95478 -0.00008 0.00033 -0.00033 -0.00000 1.95478 A9 2.00649 -0.00007 0.00128 -0.00188 -0.00060 2.00589 A10 2.12421 0.00003 -0.00068 0.00092 0.00024 2.12445 A11 2.15247 0.00005 -0.00060 0.00096 0.00036 2.15283 A12 1.92661 -0.00003 0.00020 -0.00029 -0.00009 1.92652 A13 2.14340 -0.00002 0.00033 -0.00035 -0.00003 2.14338 A14 2.21313 0.00004 -0.00052 0.00064 0.00012 2.21326 A15 1.94502 -0.00000 0.00039 -0.00021 0.00019 1.94520 A16 1.90170 0.00004 -0.00038 0.00072 0.00035 1.90205 A17 1.85977 0.00001 -0.00025 0.00033 0.00008 1.85984 A18 1.93202 0.00002 -0.00025 0.00021 -0.00003 1.93198 A19 1.91887 -0.00003 -0.00008 -0.00029 -0.00038 1.91849 A20 1.90473 -0.00003 0.00058 -0.00077 -0.00020 1.90453 A21 1.91317 -0.00001 -0.00012 0.00012 -0.00000 1.91316 A22 1.93172 -0.00003 0.00066 -0.00045 0.00021 1.93192 A23 1.86699 0.00001 -0.00039 0.00028 -0.00011 1.86688 A24 1.91911 0.00002 0.00011 0.00005 0.00016 1.91927 A25 1.90622 0.00002 -0.00008 0.00022 0.00014 1.90636 A26 1.92583 -0.00001 -0.00020 -0.00020 -0.00040 1.92544 A27 1.93870 -0.00005 0.00019 -0.00055 -0.00036 1.93834 A28 1.92886 -0.00010 0.00044 -0.00030 0.00014 1.92901 A29 1.88653 0.00007 -0.00036 0.00022 -0.00013 1.88640 A30 1.90958 0.00013 -0.00064 0.00086 0.00021 1.90979 A31 1.90986 -0.00004 0.00033 -0.00035 -0.00002 1.90984 A32 1.88946 -0.00001 0.00005 0.00011 0.00017 1.88963 A33 1.91736 -0.00001 -0.00021 -0.00011 -0.00032 1.91703 A34 1.92447 -0.00001 0.00032 -0.00018 0.00014 1.92462 A35 1.92881 0.00001 0.00003 0.00013 0.00015 1.92896 A36 1.89993 0.00001 -0.00005 0.00004 -0.00001 1.89992 A37 1.89905 0.00000 -0.00023 0.00013 -0.00010 1.89895 A38 1.89367 0.00000 0.00015 -0.00001 0.00014 1.89381 A39 1.98770 0.00001 0.00001 -0.00012 -0.00011 1.98758 A40 2.13524 0.00012 0.00044 0.00033 0.00077 2.13601 A41 2.15994 -0.00013 -0.00045 -0.00014 -0.00060 2.15934 A42 1.92622 -0.00006 0.00024 -0.00048 -0.00024 1.92598 A43 2.10951 0.00002 -0.00012 0.00023 0.00011 2.10962 A44 2.24720 0.00003 -0.00012 0.00027 0.00015 2.24735 A45 1.99368 0.00009 -0.00043 0.00058 0.00015 1.99383 A46 2.08505 -0.00005 0.00018 -0.00030 -0.00012 2.08494 A47 2.20438 -0.00004 0.00025 -0.00030 -0.00005 2.20433 A48 2.11057 -0.00001 0.00011 -0.00015 -0.00004 2.11053 A49 2.09104 -0.00005 0.00016 -0.00024 -0.00008 2.09096 A50 2.08158 0.00006 -0.00027 0.00038 0.00011 2.08170 A51 2.10534 -0.00005 0.00019 -0.00028 -0.00009 2.10525 A52 2.09793 0.00005 -0.00030 0.00037 0.00007 2.09800 A53 2.07977 0.00000 0.00011 -0.00009 0.00001 2.07978 A54 2.08650 -0.00003 0.00024 -0.00023 0.00001 2.08651 A55 2.10290 -0.00002 0.00025 -0.00026 -0.00001 2.10289 A56 2.09375 0.00006 -0.00049 0.00049 -0.00000 2.09375 A57 2.09031 0.00001 0.00022 -0.00011 0.00011 2.09042 A58 2.09155 -0.00010 0.00034 -0.00047 -0.00013 2.09142 A59 2.10133 0.00009 -0.00056 0.00058 0.00002 2.10134 A60 2.08684 -0.00006 0.00041 -0.00041 0.00001 2.08685 A61 2.09340 0.00006 -0.00050 0.00050 -0.00000 2.09339 A62 2.10294 0.00000 0.00009 -0.00009 -0.00000 2.10294 A63 2.10473 -0.00001 -0.00001 -0.00005 -0.00006 2.10467 A64 2.08365 0.00003 -0.00023 0.00032 0.00009 2.08374 A65 2.09478 -0.00003 0.00024 -0.00027 -0.00003 2.09475 A66 2.10636 0.00001 -0.00040 0.00036 -0.00005 2.10631 A67 2.12964 0.00003 0.00016 -0.00008 0.00007 2.12971 A68 2.04675 -0.00004 0.00022 -0.00024 -0.00002 2.04674 A69 2.08780 0.00003 -0.00009 0.00017 0.00008 2.08788 A70 2.09509 -0.00003 -0.00008 -0.00015 -0.00023 2.09486 A71 2.10028 0.00000 0.00017 -0.00001 0.00016 2.10044 A72 2.06788 0.00002 0.00008 0.00006 0.00014 2.06802 A73 2.07362 0.00003 -0.00011 0.00014 0.00004 2.07366 A74 2.14168 -0.00005 0.00003 -0.00020 -0.00017 2.14151 A75 2.06217 0.00003 -0.00002 0.00013 0.00011 2.06228 A76 2.09776 -0.00002 -0.00007 -0.00011 -0.00018 2.09759 A77 2.12325 -0.00001 0.00009 -0.00002 0.00007 2.12331 A78 2.07896 -0.00001 0.00007 -0.00010 -0.00003 2.07894 A79 2.12368 0.00000 0.00009 0.00002 0.00010 2.12378 A80 2.08054 0.00001 -0.00016 0.00008 -0.00008 2.08047 A81 2.07862 -0.00001 0.00023 -0.00019 0.00004 2.07866 A82 2.05551 -0.00003 -0.00001 -0.00007 -0.00008 2.05543 A83 2.14900 0.00004 -0.00022 0.00025 0.00003 2.14903 A84 3.14421 -0.00024 0.00096 -0.01068 -0.00972 3.13449 A85 3.14444 -0.00016 -0.00052 -0.00560 -0.00611 3.13833 D1 0.00167 -0.00008 -0.00045 -0.00167 -0.00212 -0.00044 D2 3.11757 -0.00003 -0.00114 0.00121 0.00008 3.11765 D3 0.00548 0.00008 0.00041 0.00179 0.00220 0.00767 D4 -3.11366 0.00003 0.00030 0.00083 0.00113 -3.11253 D5 1.22780 0.00002 0.00383 -0.00014 0.00369 1.23149 D6 -0.89198 0.00002 0.00334 0.00002 0.00336 -0.88862 D7 -2.99062 0.00004 0.00344 0.00035 0.00379 -2.98683 D8 0.00596 0.00003 0.00016 0.00013 0.00029 0.00625 D9 3.08313 0.00004 0.00138 0.00050 0.00189 3.08502 D10 -0.00739 -0.00001 -0.00016 0.00005 -0.00011 -0.00750 D11 -3.14023 -0.00001 -0.00091 0.00028 -0.00063 -3.14086 D12 -3.07766 -0.00002 -0.00155 -0.00036 -0.00191 -3.07956 D13 0.07269 -0.00001 -0.00230 -0.00013 -0.00243 0.07026 D14 -1.57092 0.00002 0.00010 -0.00066 -0.00056 -1.57149 D15 2.57531 -0.00002 0.00041 -0.00129 -0.00088 2.57443 D16 0.52237 -0.00001 0.00007 -0.00093 -0.00087 0.52151 D17 1.49232 0.00003 0.00164 -0.00026 0.00138 1.49370 D18 -0.64463 -0.00001 0.00195 -0.00089 0.00106 -0.64357 D19 -2.69757 -0.00001 0.00160 -0.00053 0.00107 -2.69650 D20 -0.00282 -0.00003 -0.00012 -0.00027 -0.00038 -0.00321 D21 3.13158 -0.00000 0.00012 -0.00017 -0.00005 3.13153 D22 -0.00141 0.00002 0.00003 0.00029 0.00032 -0.00109 D23 -3.13568 -0.00001 -0.00022 0.00020 -0.00002 -3.13570 D24 0.00520 -0.00000 0.00008 -0.00019 -0.00011 0.00509 D25 3.13760 -0.00001 0.00087 -0.00043 0.00044 3.13804 D26 -0.00833 0.00005 0.00035 0.00106 0.00141 -0.00692 D27 -3.12381 -0.00000 0.00104 -0.00188 -0.00084 -3.12466 D28 0.01285 0.00001 -0.00003 0.00038 0.00035 0.01321 D29 -3.14098 -0.00001 -0.00010 -0.00041 -0.00050 -3.14148 D30 0.94723 -0.00001 -0.00356 0.00157 -0.00199 0.94524 D31 3.07458 -0.00004 -0.00275 0.00111 -0.00164 3.07295 D32 -1.09301 -0.00003 -0.00297 0.00104 -0.00194 -1.09495 D33 3.06664 0.00005 -0.00394 0.00250 -0.00145 3.06519 D34 -1.08919 0.00002 -0.00313 0.00204 -0.00109 -1.09028 D35 1.02640 0.00002 -0.00336 0.00197 -0.00139 1.02501 D36 -1.11080 -0.00000 -0.00344 0.00148 -0.00196 -1.11276 D37 1.01655 -0.00003 -0.00262 0.00102 -0.00160 1.01495 D38 3.13215 -0.00002 -0.00285 0.00095 -0.00191 3.13024 D39 -1.01239 -0.00003 0.00180 -0.00094 0.00086 -1.01153 D40 1.11057 0.00002 0.00141 -0.00043 0.00098 1.11155 D41 -3.10782 -0.00000 0.00151 -0.00033 0.00119 -3.10664 D42 -3.12866 -0.00002 0.00145 -0.00083 0.00062 -3.12804 D43 -1.00570 0.00004 0.00105 -0.00031 0.00074 -1.00496 D44 1.05909 0.00001 0.00116 -0.00021 0.00095 1.06004 D45 1.05073 -0.00004 0.00161 -0.00100 0.00060 1.05133 D46 -3.10950 0.00001 0.00121 -0.00049 0.00072 -3.10878 D47 -1.04471 -0.00001 0.00132 -0.00039 0.00093 -1.04378 D48 -0.02313 0.00000 0.00263 -0.00021 0.00243 -0.02070 D49 -3.13224 -0.00000 0.00370 -0.00148 0.00223 -3.13001 D50 2.04616 0.00001 0.00223 0.00021 0.00244 2.04860 D51 -1.06295 0.00000 0.00330 -0.00106 0.00224 -1.06072 D52 -2.12552 0.00003 0.00219 0.00028 0.00247 -2.12305 D53 1.04855 0.00003 0.00326 -0.00099 0.00227 1.05082 D54 1.01136 -0.00003 -0.00172 0.00094 -0.00078 1.01058 D55 3.10535 -0.00003 -0.00172 0.00081 -0.00091 3.10445 D56 -1.08429 -0.00003 -0.00131 0.00077 -0.00055 -1.08484 D57 -1.12283 0.00005 -0.00196 0.00110 -0.00086 -1.12369 D58 0.97117 0.00004 -0.00196 0.00096 -0.00099 0.97018 D59 3.06471 0.00004 -0.00155 0.00092 -0.00063 3.06407 D60 3.09288 -0.00000 -0.00184 0.00066 -0.00118 3.09170 D61 -1.09631 -0.00001 -0.00183 0.00053 -0.00131 -1.09762 D62 0.99723 -0.00001 -0.00143 0.00048 -0.00095 0.99628 D63 2.37470 -0.00003 -0.00269 -0.00496 -0.00764 2.36706 D64 -0.79515 0.00003 -0.00344 -0.00178 -0.00522 -0.80037 D65 -1.76842 -0.00008 -0.00260 -0.00527 -0.00786 -1.77628 D66 1.34491 -0.00002 -0.00335 -0.00209 -0.00544 1.33947 D67 0.31170 -0.00005 -0.00254 -0.00513 -0.00767 0.30403 D68 -2.85815 0.00001 -0.00329 -0.00195 -0.00524 -2.86339 D69 -0.01137 -0.00007 -0.00031 -0.00162 -0.00192 -0.01330 D70 -3.13974 -0.00005 -0.00023 -0.00077 -0.00100 -3.14074 D71 3.10551 -0.00002 -0.00019 -0.00056 -0.00075 3.10475 D72 -0.02286 0.00001 -0.00011 0.00029 0.00017 -0.02269 D73 2.85467 0.00002 0.00071 0.00101 0.00172 2.85639 D74 -0.28806 0.00002 0.00069 0.00093 0.00162 -0.28644 D75 -0.30078 -0.00000 0.00063 0.00013 0.00076 -0.30002 D76 2.83968 -0.00000 0.00061 0.00004 0.00065 2.84033 D77 3.12894 -0.00000 0.00005 -0.00019 -0.00013 3.12881 D78 -0.03152 0.00000 -0.00033 0.00026 -0.00007 -0.03159 D79 -0.01152 -0.00000 0.00007 -0.00010 -0.00003 -0.01155 D80 3.11120 0.00001 -0.00032 0.00035 0.00003 3.11123 D81 -3.13229 0.00000 0.00002 0.00005 0.00007 -3.13222 D82 0.00140 -0.00000 0.00015 -0.00007 0.00007 0.00147 D83 0.00819 -0.00000 -0.00000 -0.00003 -0.00003 0.00816 D84 -3.14131 -0.00000 0.00013 -0.00016 -0.00003 -3.14134 D85 0.00695 -0.00000 -0.00012 0.00009 -0.00002 0.00692 D86 3.13904 0.00001 -0.00021 0.00035 0.00014 3.13918 D87 -3.11597 -0.00001 0.00027 -0.00035 -0.00008 -3.11606 D88 0.01612 -0.00000 0.00018 -0.00009 0.00008 0.01620 D89 3.13852 0.00001 0.00004 0.00037 0.00041 3.13893 D90 0.00104 0.00000 0.00010 0.00004 0.00014 0.00117 D91 0.00638 0.00001 0.00013 0.00011 0.00025 0.00663 D92 -3.13110 -0.00000 0.00018 -0.00021 -0.00003 -3.13113 D93 3.14138 -0.00001 0.00003 -0.00050 -0.00047 3.14091 D94 0.00323 -0.00001 -0.00016 -0.00018 -0.00034 0.00289 D95 -0.00432 -0.00000 -0.00003 -0.00017 -0.00020 -0.00452 D96 3.14071 0.00000 -0.00021 0.00015 -0.00006 3.14065 D97 -0.00035 0.00000 -0.00002 0.00016 0.00014 -0.00021 D98 -3.13399 0.00000 -0.00015 0.00029 0.00014 -3.13385 D99 3.13778 -0.00000 0.00016 -0.00015 0.00001 3.13779 D100 0.00414 -0.00000 0.00003 -0.00003 0.00000 0.00415 D101 -3.11059 0.00000 0.00016 -0.00027 -0.00011 -3.11070 D102 0.02618 0.00001 -0.00003 -0.00020 -0.00023 0.02595 D103 0.00002 0.00001 -0.00086 0.00094 0.00008 0.00010 D104 3.13679 0.00001 -0.00106 0.00102 -0.00004 3.13675 D105 -0.02054 0.00002 0.00009 0.00079 0.00088 -0.01967 D106 3.10929 -0.00001 -0.00001 -0.00009 -0.00011 3.10919 D107 -3.13071 0.00002 0.00113 -0.00045 0.00068 -3.13003 D108 -0.00088 -0.00002 0.00103 -0.00133 -0.00030 -0.00117 D109 3.14046 -0.00000 0.00040 -0.00044 -0.00005 3.14041 D110 0.00086 0.00000 0.00015 0.00007 0.00022 0.00108 D111 0.00371 -0.00001 0.00059 -0.00052 0.00007 0.00378 D112 -3.13589 0.00000 0.00035 -0.00000 0.00034 -3.13555 D113 -3.14048 -0.00000 0.00020 -0.00024 -0.00004 -3.14052 D114 0.00034 0.00000 -0.00022 0.00027 0.00005 0.00039 D115 -0.00089 -0.00001 0.00045 -0.00076 -0.00031 -0.00119 D116 3.13994 -0.00001 0.00002 -0.00025 -0.00022 3.13972 D117 0.00004 0.00000 -0.00030 0.00039 0.00009 0.00013 D118 3.14049 -0.00000 -0.00041 0.00039 -0.00001 3.14047 D119 -3.14077 -0.00000 0.00013 -0.00013 0.00000 -3.14077 D120 -0.00032 -0.00001 0.00002 -0.00013 -0.00010 -0.00042 D121 3.13084 -0.00002 -0.00055 -0.00021 -0.00075 3.13008 D122 0.00085 0.00001 -0.00045 0.00066 0.00022 0.00107 D123 -0.00964 -0.00002 -0.00044 -0.00021 -0.00065 -0.01030 D124 -3.13963 0.00002 -0.00035 0.00066 0.00031 -3.13931 Item Value Threshold Converged? Maximum Force 0.000241 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.018619 0.000006 NO RMS Displacement 0.004596 0.000004 NO Predicted change in Energy=-3.931498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969455 7.925873 6.657669 2 9 0 -2.009318 10.810646 2.894167 3 9 0 2.343807 9.527163 -0.061726 4 8 0 1.104963 8.406436 4.437550 5 7 0 1.140545 11.164410 5.059095 6 7 0 2.188270 10.890498 5.862105 7 7 0 2.712760 12.545252 4.417035 8 7 0 -0.483174 7.359800 6.491560 9 7 0 3.715218 4.249601 12.052064 10 6 0 3.104002 11.742840 5.442238 11 6 0 1.471991 12.147079 4.202430 12 6 0 -0.083002 10.391002 5.137993 13 6 0 -0.045610 9.171729 4.181594 14 6 0 -1.332663 8.310408 4.366198 15 6 0 -1.312683 7.084224 3.443460 16 6 0 -1.464999 7.858307 5.797531 17 6 0 -2.200291 7.235076 8.028583 18 6 0 -0.878055 7.007162 7.767282 19 6 0 2.942836 4.714047 11.325178 20 6 0 0.107267 6.424379 8.696117 21 6 0 -0.146222 6.368791 10.072805 22 6 0 0.778000 5.805866 10.938627 23 6 0 1.978847 5.296332 10.430575 24 6 0 2.248460 5.354371 9.059025 25 6 0 1.314673 5.916310 8.201149 26 6 0 0.059298 9.665023 2.743438 27 6 0 1.171390 9.351524 1.963083 28 6 0 1.261407 9.842403 0.669616 29 6 0 0.283889 10.644741 0.103859 30 6 0 -0.830398 10.963774 0.873604 31 6 0 -0.920330 10.472194 2.164997 32 1 0 4.084522 11.791768 5.894127 33 1 0 0.786058 12.534600 3.461472 34 1 0 0.974066 7.974530 5.301275 35 1 0 -2.196409 8.934551 4.122758 36 1 0 -2.758565 7.020518 8.927696 37 1 0 -1.064012 6.783254 10.475899 38 1 0 0.580577 5.766011 12.003775 39 1 0 3.181197 4.958320 8.673655 40 1 0 1.512852 5.958559 7.136418 41 1 0 1.960566 8.732055 2.368984 42 1 0 0.396842 11.007427 -0.910619 43 1 0 -1.628382 11.587654 0.488633 44 1 0 -0.928621 11.039591 4.903102 45 1 0 -0.169765 10.050557 6.171365 46 1 0 -0.424647 6.482016 3.646560 47 1 0 -2.200753 6.470858 3.609967 48 1 0 -1.296307 7.393479 2.395993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838153 0.000000 3 F 8.714652 5.416118 0.000000 4 O 4.664843 4.226228 4.799401 0.000000 5 N 5.471349 3.838450 5.509195 2.827367 0.000000 6 N 6.002004 5.141476 6.080678 3.061613 1.348177 7 N 7.658112 5.256045 5.413344 4.440183 2.188796 8 N 2.555313 5.213318 7.458877 2.799390 4.377610 9 N 9.343411 12.636641 13.284478 9.059445 10.165881 10 C 7.275534 5.788583 5.981701 4.017106 2.082437 11 C 6.601001 3.951850 5.080064 3.765952 1.345128 12 C 4.088752 2.986896 5.802818 2.416688 1.449638 13 C 4.028892 2.863506 4.882767 1.405349 2.479466 14 C 2.842146 2.979249 5.882469 2.440561 3.839556 15 C 3.712736 3.830567 5.623540 2.929415 5.027576 16 C 1.734299 4.176375 7.184914 2.958834 4.273694 17 C 1.717038 6.259665 9.558013 5.019195 5.951362 18 C 2.539533 6.284385 8.833130 4.120370 5.356467 19 C 8.188813 11.522772 12.376854 8.028134 9.171653 20 C 3.984467 7.575084 9.556631 4.802015 6.063290 21 C 4.696627 8.644885 10.903407 6.121565 7.056275 22 C 6.071611 9.875743 11.717831 7.009556 7.963311 23 C 6.755369 10.154337 11.319078 6.808287 7.999368 24 C 6.293311 9.268499 10.030423 5.655149 7.140270 25 C 4.977392 7.947798 9.075929 4.517675 6.119262 26 C 5.245874 2.369461 3.620350 2.355307 2.963027 27 C 6.420142 3.621168 2.346329 2.649640 3.587869 28 C 7.578262 4.072317 1.343811 4.035319 4.585830 29 C 7.805697 3.615541 2.349396 4.946215 5.055520 30 C 6.874578 2.344350 3.607530 4.794509 4.630682 31 C 5.555787 1.353563 4.062754 3.678813 3.619693 32 H 8.080021 6.862743 6.605355 4.739184 3.123757 33 H 6.749809 3.332864 4.887145 4.253959 2.134357 34 H 4.170555 4.768470 5.748795 0.974525 3.203389 35 H 2.835631 2.250372 6.202795 3.358133 4.121196 36 H 2.452991 7.164490 10.636127 6.083505 6.880478 37 H 4.417598 8.636906 11.409812 6.618220 7.307281 38 H 6.771158 10.730370 12.760547 8.030852 8.813900 39 H 7.120470 9.725926 9.893555 5.843358 7.466247 40 H 4.918395 7.344734 8.077047 3.666383 5.617362 41 H 6.583909 4.511799 2.586006 2.262089 3.718263 42 H 8.837811 4.506076 2.588914 5.989115 6.017908 43 H 7.298227 2.556452 4.508526 5.760665 5.360523 44 H 4.115671 2.292627 6.135612 3.359420 2.078788 45 H 3.548103 3.834281 6.741173 2.708169 2.048102 46 H 4.198518 4.670580 5.539734 2.582396 5.135163 47 H 3.463590 4.402587 6.593585 3.919071 5.940848 48 H 4.609203 3.526130 4.882973 3.310609 5.220180 6 7 8 9 10 6 N 0.000000 7 N 2.258657 0.000000 8 N 4.471985 6.434793 0.000000 9 N 9.205904 11.318853 7.630141 0.000000 10 C 1.319599 1.359404 5.760204 10.010595 0.000000 11 C 2.201493 1.320646 5.655158 11.358652 2.089018 12 C 2.435675 3.602341 3.343720 9.997383 3.475201 13 C 3.281541 4.364024 2.968246 10.015761 4.256747 14 C 4.614279 5.856786 2.478396 10.052054 5.711694 15 C 5.709137 6.853822 3.170953 10.364504 6.723461 16 C 4.748128 6.428599 1.301600 8.886877 6.007628 17 C 6.108618 8.085749 2.307919 7.752078 7.425944 18 C 5.302108 7.401930 1.381215 6.860150 6.609785 19 C 8.280282 10.445245 6.488561 1.157863 9.167272 20 C 5.684049 7.909755 2.466517 5.386033 6.917671 21 C 6.604974 8.849304 3.731079 4.828991 7.802981 22 C 7.322118 9.575687 4.876647 3.505560 8.418327 23 C 7.225612 9.447124 5.082843 2.596123 8.228423 24 C 6.393169 8.571605 4.251523 3.511436 7.390915 25 C 5.565684 7.759964 2.870298 4.834262 6.690421 26 C 3.969937 4.258816 4.433593 11.372909 4.568487 27 C 4.313335 4.312494 5.216479 11.588279 4.643049 28 C 5.377688 4.843034 6.565204 12.917459 5.457540 29 C 6.069964 5.302343 7.223706 13.979679 6.136542 30 C 5.831199 5.254612 6.683608 13.809443 6.079381 31 C 4.848400 4.750641 5.347639 12.568336 5.343230 32 H 2.099782 2.152039 6.392426 9.743760 1.080748 33 H 3.229909 2.150673 6.129513 12.288997 3.150109 34 H 3.208067 4.969552 1.979449 8.183041 4.330896 35 H 5.106512 6.101123 3.320577 10.943947 6.141814 36 H 6.988975 8.989113 3.350713 7.703864 8.295688 37 H 6.980966 9.174664 4.067522 5.634247 8.204119 38 H 8.158746 10.395332 5.835773 3.482500 9.227346 39 H 6.639386 8.712048 4.894513 3.493009 7.515166 40 H 5.138490 7.226295 2.522586 5.651065 6.233771 41 H 4.112495 4.393266 4.985035 10.813567 4.451647 42 H 7.006616 6.009349 8.298906 14.990363 6.944663 43 H 6.627749 5.932524 7.431108 14.700817 6.852572 44 H 3.264495 3.970256 4.032676 10.898480 4.128835 45 H 2.522196 4.196442 2.727805 9.128352 3.756727 46 H 5.583072 6.870211 2.977911 9.631960 6.584231 47 H 6.623358 7.854441 3.470428 10.545222 7.700094 48 H 6.032027 6.833593 4.175642 11.324269 6.896323 11 12 13 14 15 11 C 0.000000 12 C 2.525289 0.000000 13 C 3.340098 1.550073 0.000000 14 C 4.755307 2.546800 1.559634 0.000000 15 C 5.827774 3.913865 2.551077 1.534723 0.000000 16 C 5.437262 2.959637 2.520118 1.506859 2.482752 17 C 7.228615 4.774756 4.815870 3.914356 4.672683 18 C 6.682038 4.358400 4.270302 3.670490 4.346295 19 C 10.399369 8.925512 8.934905 8.924187 9.265455 20 C 7.403039 5.332031 5.286986 4.937479 5.481064 21 C 8.394553 6.366675 6.524795 6.143523 6.769098 22 C 9.277335 7.443934 7.593738 7.343327 7.885600 23 C 9.272509 7.630093 7.626722 7.538397 7.927831 24 C 8.386316 6.795429 6.604870 6.601910 6.870858 25 C 7.405199 5.599936 5.348359 5.238983 5.559013 26 C 3.207018 2.506230 1.524021 2.530986 3.005476 27 C 3.594463 3.568483 2.536771 3.623420 3.674614 28 C 4.223347 4.698381 3.806847 4.768745 4.682702 29 C 4.524035 5.053859 4.348132 5.121512 5.136074 30 C 4.216906 4.367114 3.843191 4.414843 4.678426 31 C 3.560839 3.089728 2.554018 3.112656 3.642355 32 H 3.132635 4.461181 5.182217 6.618182 7.569450 33 H 1.081525 2.856746 3.538241 4.811580 5.840517 34 H 4.343450 2.642611 1.930469 2.511610 3.077880 35 H 4.876868 2.760152 2.164636 1.093102 2.160122 36 H 8.155205 5.734166 5.874804 4.950179 5.671991 37 H 8.634717 6.517014 6.808835 6.303397 7.043268 38 H 10.117985 8.304808 8.554387 8.274480 8.865727 39 H 8.636636 7.257405 6.952964 7.082769 7.215910 40 H 6.848921 5.117324 4.635110 4.615438 4.784214 41 H 3.906740 3.820430 2.739272 3.874533 3.818901 42 H 5.347712 6.098847 5.431039 6.173321 6.105080 43 H 4.870067 5.043483 4.688264 5.085597 5.395512 44 H 2.735033 1.091289 2.188422 2.810685 4.233555 45 H 3.311717 1.091461 2.178748 2.763888 4.188897 46 H 5.999931 4.197769 2.768481 2.164577 1.092022 47 H 6.786718 4.710336 3.502299 2.170118 1.092067 48 H 5.789939 4.239790 2.813323 2.173428 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.430363 0.000000 18 C 2.224606 1.366942 0.000000 19 C 7.737587 6.608697 5.702298 0.000000 20 C 3.595826 2.535282 1.474188 4.228197 0.000000 21 C 4.715484 3.024647 2.501705 3.721411 1.400934 22 C 5.972807 4.402410 3.773998 2.455199 2.421011 23 C 6.315765 5.195526 4.264031 1.438278 2.789919 24 C 5.540470 4.938648 3.765024 2.455122 2.421017 25 C 4.156357 3.758177 2.487218 3.722353 1.400342 26 C 3.862019 6.240445 5.760371 10.318586 6.777792 27 C 4.887048 7.255197 6.586729 10.596841 7.418510 28 C 6.137217 8.540252 7.936798 11.944381 8.799980 29 C 6.575768 8.977651 8.562135 12.967695 9.574421 30 C 5.855912 8.183736 7.948576 12.748796 9.092692 31 C 4.508256 6.819009 6.587400 11.488657 7.752180 32 H 6.802839 8.050977 7.143413 8.994103 7.244210 33 H 5.691410 7.606691 7.201517 11.298257 8.074470 34 H 2.491749 4.249888 3.232235 7.127005 3.831352 35 H 2.120878 4.259542 4.328445 9.803027 5.702937 36 H 3.489002 1.079865 2.209764 6.601038 2.936325 37 H 4.817017 2.735805 2.724210 4.588870 2.160627 38 H 6.861453 5.068878 4.649293 2.673460 3.405594 39 H 6.186206 5.878788 4.636463 2.673398 3.405713 40 H 3.777467 4.026523 2.685888 4.597758 2.150656 41 H 4.924719 7.182252 6.338347 9.865224 6.985177 42 H 7.640856 10.044156 9.640200 13.992978 10.647890 43 H 6.489924 8.724842 8.632649 13.622525 9.850618 44 H 3.347875 5.085284 4.946370 9.810389 6.063020 45 H 2.573585 3.936906 3.508687 8.045397 4.427221 46 H 2.757388 4.787707 4.178721 8.568945 5.077822 47 H 2.692914 4.484216 4.395500 9.437551 5.585520 48 H 3.437294 5.706869 5.401382 10.241095 6.526924 21 22 23 24 25 21 C 0.000000 22 C 1.385901 0.000000 23 C 2.407091 1.399919 0.000000 24 C 2.791290 2.428786 1.399003 0.000000 25 C 2.417033 2.791774 2.407456 1.386969 0.000000 26 C 8.039092 9.086845 9.047774 7.953665 6.739097 27 C 8.740732 9.658511 9.423110 8.215212 7.122829 28 C 10.122616 11.044451 10.791562 9.565505 8.493587 29 C 10.855810 11.876491 11.752422 10.585015 9.433274 30 C 10.305691 11.423470 11.460692 10.389701 9.152658 31 C 8.942628 10.081445 10.174211 9.152101 7.885839 32 H 8.047933 8.497711 8.197800 7.404578 6.893143 33 H 9.088238 10.059015 10.118482 9.221003 8.157557 34 H 5.157609 6.043284 5.872993 4.754996 3.572331 35 H 6.796281 8.067952 8.393923 7.545943 6.170149 36 H 2.925809 4.245765 5.260659 5.278597 4.282337 37 H 1.084713 2.135981 3.387032 3.875785 3.403560 38 H 2.149471 1.084022 2.156551 3.409227 3.875751 39 H 3.875405 3.409367 2.155613 1.084142 2.150562 40 H 3.397526 3.875580 3.392222 2.145362 1.083841 41 H 8.329011 9.132350 8.763206 7.499885 6.508436 42 H 11.935135 12.946279 12.796172 11.609449 10.477890 43 H 11.013159 12.182861 12.305895 11.284295 10.015418 44 H 7.011016 8.168965 8.484772 7.725753 6.492879 45 H 5.364438 6.453096 6.734988 6.020013 4.838964 46 H 6.433269 7.421440 7.294209 6.140997 4.908109 47 H 6.782314 7.938793 8.085126 7.122799 5.809018 48 H 7.829822 8.933077 8.926319 7.817885 6.534453 26 27 28 29 30 26 C 0.000000 27 C 1.394268 0.000000 28 C 2.403594 1.386406 0.000000 29 C 2.824476 2.432443 1.385412 0.000000 30 C 2.444298 2.791679 2.382170 1.391375 0.000000 31 C 1.394916 2.381589 2.718966 2.393367 1.384715 32 H 5.536454 5.467563 6.250242 7.020519 7.074438 33 H 3.046019 3.539156 3.907473 3.885526 3.431835 34 H 3.199547 3.616432 5.002378 5.883834 5.638790 35 H 2.743051 4.022454 4.970400 5.022766 4.067031 36 H 7.292380 8.329705 9.608283 10.012573 9.172541 37 H 8.328107 9.168483 10.532291 11.149310 10.475467 38 H 10.061206 10.678036 12.064147 12.864603 12.364801 39 H 8.189431 8.268696 9.571024 10.685091 10.630107 40 H 5.928656 6.196144 7.547648 8.539761 8.352595 41 H 2.150689 1.082264 2.146986 3.405937 3.873786 42 H 3.907443 3.405892 2.145203 1.083266 2.165981 43 H 3.410120 3.874661 3.380759 2.166545 1.083608 44 H 2.744006 3.987898 4.914457 4.965764 4.031408 45 H 3.457136 4.471798 5.688657 6.113385 5.416334 46 H 3.343855 3.689920 4.795537 5.511899 5.285838 47 H 4.007667 4.730942 5.656813 5.990621 5.436162 48 H 2.668013 3.179761 3.939480 4.280373 3.909187 31 32 33 34 35 31 C 0.000000 32 H 6.379360 0.000000 33 H 2.974244 4.165270 0.000000 34 H 4.434333 4.959609 4.920819 0.000000 35 H 2.797419 7.124011 4.721521 3.516028 0.000000 36 H 7.811996 8.876667 8.535166 5.290898 5.202592 37 H 9.093955 8.519698 9.257587 5.687673 6.802411 38 H 11.009197 9.269043 10.900777 7.067948 8.936538 39 H 9.465092 7.432212 9.502818 5.034073 8.089481 40 H 7.142010 6.494852 7.568208 2.778880 5.630034 41 H 3.371833 5.128320 4.127027 3.185178 4.516322 42 H 3.388337 7.779380 4.647464 6.936806 6.029647 43 H 2.134428 7.867547 3.945123 6.556594 4.535248 44 H 2.796288 5.165221 2.693227 3.629512 2.578258 45 H 4.097818 4.605175 3.798366 2.524934 3.090233 46 H 4.285121 7.319675 6.175261 2.630984 3.062815 47 H 4.442760 8.546002 6.761069 3.898850 2.516496 48 H 3.110178 7.780438 5.648240 3.732677 2.483305 36 37 38 39 40 36 H 0.000000 37 H 2.307539 0.000000 38 H 4.710193 2.464520 0.000000 39 H 6.292691 4.959865 4.301777 0.000000 40 H 4.751993 4.297963 4.959574 2.479304 0.000000 41 H 8.259313 8.869496 10.175017 7.448482 5.533638 42 H 11.074497 12.232355 13.938714 11.670588 9.565110 43 H 9.661978 11.097128 13.090817 11.579062 9.259973 44 H 5.974864 7.013615 8.972618 8.251637 6.063445 45 H 4.845656 5.477587 7.275806 6.589482 4.528462 46 H 5.798927 6.865814 8.447850 6.371455 4.025794 47 H 5.375083 6.966404 8.870660 7.542817 5.146763 48 H 6.703764 8.106246 9.923750 8.086228 5.694032 41 42 43 44 45 41 H 0.000000 42 H 4.286997 0.000000 43 H 4.956885 2.529051 0.000000 44 H 4.482619 5.962988 4.503062 0.000000 45 H 4.553554 7.168761 6.064954 1.778353 0.000000 46 H 3.519107 6.474726 6.122828 4.754406 4.378823 47 H 4.895878 6.911125 6.020958 4.915672 4.847671 48 H 3.521325 5.182765 4.619458 4.440148 4.752114 46 47 48 46 H 0.000000 47 H 1.776518 0.000000 48 H 1.776084 1.772847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357376 0.0723239 0.0650346 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6986109461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.009480 0.001553 0.000098 Rot= 1.000000 -0.000013 -0.000104 0.000219 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1282 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1282 224. Error on total polarization charges = 0.01062 SCF Done: E(RM062X) = -1794.88268375 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036474 -0.000020644 0.000029679 2 9 0.000023390 -0.000059477 -0.000043014 3 9 0.000064028 -0.000020743 -0.000024671 4 8 0.000012813 -0.000089006 0.000189384 5 7 0.000231716 0.000097680 -0.000028605 6 7 -0.000049379 -0.000104396 0.000108875 7 7 0.000044183 0.000124578 -0.000110563 8 7 0.000176052 -0.000017959 -0.000101394 9 7 0.000207829 -0.000234790 -0.000144925 10 6 -0.000187891 -0.000063427 -0.000012516 11 6 0.000040425 0.000010140 -0.000038394 12 6 -0.000107807 0.000017636 0.000078364 13 6 0.000025984 0.000049951 -0.000045426 14 6 -0.000147671 -0.000052926 -0.000024241 15 6 0.000054646 0.000004878 -0.000024015 16 6 -0.000021228 0.000077561 0.000034136 17 6 -0.000020932 0.000066470 -0.000006243 18 6 -0.000024871 0.000001439 -0.000069768 19 6 -0.000396066 0.000450333 0.000360558 20 6 -0.000030425 -0.000002478 -0.000030393 21 6 -0.000030404 0.000032479 0.000086101 22 6 -0.000032384 -0.000021706 0.000158844 23 6 0.000184358 -0.000187457 -0.000286223 24 6 0.000038577 -0.000022668 -0.000057421 25 6 0.000085141 -0.000010531 -0.000059859 26 6 -0.000023466 0.000056511 0.000035923 27 6 -0.000012152 0.000020298 -0.000038696 28 6 0.000000440 -0.000002473 0.000021041 29 6 -0.000075214 0.000015206 0.000047803 30 6 -0.000008487 0.000024724 -0.000044412 31 6 -0.000001754 -0.000015223 0.000016444 32 1 -0.000018690 -0.000008195 -0.000000952 33 1 -0.000018879 0.000000264 0.000028142 34 1 0.000022564 -0.000008297 -0.000034330 35 1 -0.000003828 -0.000059678 0.000004224 36 1 -0.000012371 0.000001193 0.000007914 37 1 0.000021916 -0.000025105 0.000009628 38 1 -0.000025933 0.000004128 -0.000004466 39 1 -0.000005057 0.000001788 -0.000029397 40 1 0.000002894 -0.000001470 0.000014346 41 1 0.000004894 -0.000016299 -0.000012664 42 1 -0.000002623 0.000007752 -0.000014569 43 1 0.000013290 0.000000716 -0.000006235 44 1 0.000045854 -0.000044155 0.000090298 45 1 -0.000011771 0.000002948 -0.000026159 46 1 -0.000012290 -0.000025197 -0.000001823 47 1 0.000021921 0.000033831 -0.000000653 48 1 -0.000004870 0.000011805 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450333 RMS 0.000090939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619458 RMS 0.000061656 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= 5.62D-07 DEPred=-3.93D-06 R=-1.43D-01 Trust test=-1.43D-01 RLast= 2.37D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00263 0.00327 0.00744 0.00926 Eigenvalues --- 0.01093 0.01104 0.01258 0.01493 0.01536 Eigenvalues --- 0.01705 0.01732 0.01793 0.01854 0.02093 Eigenvalues --- 0.02103 0.02151 0.02152 0.02163 0.02185 Eigenvalues --- 0.02187 0.02206 0.02207 0.02210 0.02215 Eigenvalues --- 0.02216 0.02233 0.02240 0.02249 0.02265 Eigenvalues --- 0.02268 0.02280 0.02377 0.02460 0.02524 Eigenvalues --- 0.02589 0.03158 0.04404 0.04630 0.04965 Eigenvalues --- 0.05379 0.05451 0.05584 0.05661 0.05844 Eigenvalues --- 0.06915 0.07146 0.07828 0.09407 0.12688 Eigenvalues --- 0.15570 0.15955 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16029 0.16080 0.16311 0.17729 Eigenvalues --- 0.18438 0.19282 0.20538 0.22001 0.22241 Eigenvalues --- 0.22392 0.22892 0.23390 0.23514 0.23695 Eigenvalues --- 0.24133 0.24447 0.24591 0.24834 0.24995 Eigenvalues --- 0.24998 0.25028 0.25154 0.25576 0.25835 Eigenvalues --- 0.26713 0.28377 0.29034 0.29298 0.30472 Eigenvalues --- 0.30803 0.32974 0.33441 0.34511 0.34545 Eigenvalues --- 0.34561 0.34647 0.34816 0.34983 0.35309 Eigenvalues --- 0.35392 0.35486 0.35493 0.35533 0.35550 Eigenvalues --- 0.35605 0.35733 0.35792 0.36055 0.36276 Eigenvalues --- 0.38349 0.39215 0.39992 0.41917 0.42549 Eigenvalues --- 0.43033 0.43235 0.44270 0.45793 0.46690 Eigenvalues --- 0.46755 0.46857 0.47010 0.47072 0.47417 Eigenvalues --- 0.47816 0.48089 0.48661 0.50126 0.52615 Eigenvalues --- 0.52910 0.53780 0.54255 0.56155 0.59932 Eigenvalues --- 0.64408 0.65074 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.14012142D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69668 0.62438 -0.14207 -0.09176 -0.03103 RFO-DIIS coefs: -0.02050 -0.03348 -0.00223 Iteration 1 RMS(Cart)= 0.00240495 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27735 0.00002 -0.00023 0.00018 -0.00004 3.27731 R2 3.24473 -0.00004 0.00014 -0.00017 -0.00004 3.24469 R3 2.55786 -0.00006 0.00013 -0.00014 -0.00001 2.55786 R4 2.53943 0.00007 -0.00015 0.00014 -0.00001 2.53942 R5 2.65572 0.00011 -0.00015 0.00014 -0.00001 2.65572 R6 1.84159 -0.00003 0.00009 -0.00009 -0.00001 1.84158 R7 2.54769 -0.00010 -0.00011 0.00003 -0.00008 2.54761 R8 2.54192 0.00004 0.00008 -0.00002 0.00006 2.54198 R9 2.73942 0.00008 -0.00035 0.00041 0.00007 2.73949 R10 2.49368 -0.00003 0.00003 -0.00003 -0.00000 2.49368 R11 2.56890 0.00010 -0.00012 0.00017 0.00005 2.56895 R12 2.49566 -0.00004 -0.00021 0.00018 -0.00003 2.49563 R13 2.45967 0.00003 -0.00002 0.00006 0.00004 2.45971 R14 2.61012 0.00000 -0.00012 0.00011 -0.00000 2.61011 R15 2.18804 0.00014 -0.00009 0.00012 0.00003 2.18808 R16 2.04232 -0.00002 -0.00004 0.00003 -0.00001 2.04231 R17 2.04379 -0.00001 0.00001 -0.00002 -0.00001 2.04378 R18 2.92921 0.00007 -0.00034 0.00046 0.00012 2.92934 R19 2.06224 -0.00008 0.00013 -0.00020 -0.00007 2.06217 R20 2.06256 -0.00003 0.00012 -0.00013 -0.00001 2.06255 R21 2.94728 0.00000 -0.00016 0.00020 0.00004 2.94732 R22 2.87998 0.00006 -0.00013 0.00025 0.00012 2.88010 R23 2.90021 -0.00001 0.00002 -0.00001 0.00001 2.90021 R24 2.84755 -0.00011 -0.00011 0.00001 -0.00010 2.84745 R25 2.06566 -0.00003 0.00015 -0.00020 -0.00006 2.06561 R26 2.06362 0.00000 0.00000 0.00001 0.00001 2.06364 R27 2.06371 -0.00004 0.00010 -0.00015 -0.00005 2.06366 R28 2.06413 0.00000 -0.00005 0.00007 0.00001 2.06414 R29 2.58315 0.00006 -0.00001 0.00006 0.00004 2.58319 R30 2.04065 0.00001 -0.00006 0.00008 0.00002 2.04067 R31 2.78581 0.00003 -0.00000 0.00001 0.00001 2.78582 R32 2.71795 -0.00008 0.00019 -0.00027 -0.00009 2.71787 R33 2.64738 0.00011 -0.00022 0.00033 0.00010 2.64749 R34 2.64626 0.00009 -0.00028 0.00038 0.00010 2.64636 R35 2.61897 -0.00001 0.00006 -0.00010 -0.00004 2.61893 R36 2.04981 -0.00002 0.00004 -0.00006 -0.00002 2.04979 R37 2.64546 0.00007 -0.00025 0.00035 0.00010 2.64557 R38 2.04850 0.00000 -0.00001 0.00002 0.00001 2.04852 R39 2.64373 0.00008 -0.00015 0.00022 0.00007 2.64380 R40 2.62099 -0.00001 0.00009 -0.00013 -0.00004 2.62096 R41 2.04873 0.00000 -0.00004 0.00006 0.00002 2.04875 R42 2.04816 -0.00001 0.00002 -0.00003 -0.00001 2.04815 R43 2.63479 0.00004 -0.00009 0.00009 0.00001 2.63479 R44 2.63601 -0.00001 0.00002 -0.00001 0.00001 2.63602 R45 2.61993 0.00000 -0.00001 0.00005 0.00004 2.61996 R46 2.04518 0.00001 -0.00001 0.00002 0.00001 2.04519 R47 2.61805 0.00005 -0.00009 0.00012 0.00003 2.61808 R48 2.62932 -0.00004 0.00008 -0.00010 -0.00002 2.62930 R49 2.04708 0.00002 -0.00004 0.00005 0.00002 2.04709 R50 2.61673 0.00003 -0.00005 0.00005 -0.00001 2.61673 R51 2.04772 -0.00001 0.00001 -0.00002 -0.00000 2.04772 A1 1.56251 -0.00005 -0.00006 0.00004 -0.00002 1.56249 A2 1.86795 0.00005 0.00051 -0.00047 0.00004 1.86799 A3 1.91375 0.00011 0.00008 0.00002 0.00010 1.91384 A4 2.11195 -0.00012 0.00023 -0.00024 -0.00001 2.11194 A5 2.25543 0.00001 -0.00025 0.00019 -0.00005 2.25538 A6 1.79112 -0.00013 -0.00025 0.00013 -0.00012 1.79100 A7 1.78747 -0.00012 -0.00016 0.00007 -0.00009 1.78738 A8 1.95478 -0.00011 0.00021 -0.00036 -0.00015 1.95463 A9 2.00589 0.00015 0.00027 -0.00014 0.00013 2.00602 A10 2.12445 -0.00008 -0.00013 0.00002 -0.00011 2.12434 A11 2.15283 -0.00006 -0.00014 0.00012 -0.00002 2.15281 A12 1.92652 -0.00000 0.00006 -0.00008 -0.00002 1.92650 A13 2.14338 -0.00002 0.00016 -0.00018 -0.00003 2.14335 A14 2.21326 0.00002 -0.00021 0.00026 0.00004 2.21330 A15 1.94520 -0.00011 0.00009 -0.00014 -0.00005 1.94515 A16 1.90205 0.00003 -0.00036 0.00050 0.00014 1.90218 A17 1.85984 0.00004 0.00001 0.00003 0.00004 1.85988 A18 1.93198 0.00007 -0.00023 0.00044 0.00021 1.93219 A19 1.91849 0.00001 0.00013 -0.00033 -0.00019 1.91830 A20 1.90453 -0.00004 0.00037 -0.00053 -0.00015 1.90437 A21 1.91316 -0.00005 -0.00006 -0.00015 -0.00021 1.91295 A22 1.93192 -0.00003 0.00039 -0.00048 -0.00009 1.93183 A23 1.86688 0.00006 -0.00006 0.00025 0.00019 1.86706 A24 1.91927 0.00003 -0.00002 0.00001 -0.00000 1.91927 A25 1.90636 0.00003 -0.00005 0.00028 0.00023 1.90659 A26 1.92544 -0.00004 -0.00020 0.00010 -0.00010 1.92534 A27 1.93834 0.00003 0.00013 -0.00021 -0.00008 1.93826 A28 1.92901 -0.00020 0.00037 -0.00087 -0.00051 1.92850 A29 1.88640 0.00007 -0.00034 0.00053 0.00019 1.88659 A30 1.90979 0.00012 -0.00046 0.00066 0.00020 1.90999 A31 1.90984 -0.00006 0.00021 -0.00017 0.00004 1.90988 A32 1.88963 0.00003 0.00011 0.00006 0.00017 1.88980 A33 1.91703 0.00004 -0.00015 0.00019 0.00004 1.91707 A34 1.92462 -0.00003 0.00020 -0.00026 -0.00006 1.92455 A35 1.92896 -0.00002 0.00002 -0.00001 0.00002 1.92898 A36 1.89992 -0.00001 -0.00002 -0.00001 -0.00003 1.89988 A37 1.89895 0.00000 -0.00014 0.00017 0.00003 1.89898 A38 1.89381 0.00001 0.00009 -0.00008 0.00001 1.89382 A39 1.98758 0.00010 -0.00002 0.00014 0.00011 1.98769 A40 2.13601 0.00008 0.00022 0.00013 0.00034 2.13635 A41 2.15934 -0.00017 -0.00022 -0.00021 -0.00043 2.15891 A42 1.92598 0.00002 0.00012 -0.00015 -0.00003 1.92595 A43 2.10962 -0.00002 -0.00007 0.00004 -0.00003 2.10959 A44 2.24735 -0.00000 -0.00007 0.00014 0.00006 2.24741 A45 1.99383 0.00004 -0.00024 0.00032 0.00008 1.99392 A46 2.08494 -0.00002 0.00011 -0.00017 -0.00005 2.08489 A47 2.20433 -0.00002 0.00013 -0.00017 -0.00003 2.20429 A48 2.11053 -0.00000 0.00004 -0.00006 -0.00002 2.11051 A49 2.09096 -0.00002 0.00012 -0.00017 -0.00005 2.09091 A50 2.08170 0.00002 -0.00016 0.00023 0.00007 2.08176 A51 2.10525 -0.00000 0.00012 -0.00015 -0.00003 2.10523 A52 2.09800 0.00002 -0.00019 0.00026 0.00007 2.09807 A53 2.07978 -0.00002 0.00006 -0.00010 -0.00004 2.07974 A54 2.08651 -0.00005 0.00014 -0.00021 -0.00007 2.08644 A55 2.10289 -0.00000 0.00016 -0.00019 -0.00003 2.10286 A56 2.09375 0.00005 -0.00030 0.00040 0.00010 2.09385 A57 2.09042 -0.00017 0.00009 -0.00025 -0.00016 2.09025 A58 2.09142 0.00009 0.00026 -0.00021 0.00005 2.09146 A59 2.10134 0.00008 -0.00035 0.00046 0.00012 2.10146 A60 2.08685 -0.00004 0.00026 -0.00033 -0.00007 2.08678 A61 2.09339 0.00005 -0.00031 0.00041 0.00010 2.09350 A62 2.10294 -0.00001 0.00005 -0.00009 -0.00004 2.10290 A63 2.10467 -0.00001 -0.00002 -0.00001 -0.00002 2.10464 A64 2.08374 0.00001 -0.00013 0.00018 0.00005 2.08379 A65 2.09475 0.00000 0.00015 -0.00017 -0.00003 2.09472 A66 2.10631 0.00004 -0.00012 0.00016 0.00004 2.10635 A67 2.12971 -0.00000 -0.00000 0.00003 0.00002 2.12974 A68 2.04674 -0.00004 0.00012 -0.00017 -0.00005 2.04668 A69 2.08788 0.00002 -0.00006 0.00010 0.00004 2.08792 A70 2.09486 0.00000 -0.00003 -0.00000 -0.00003 2.09483 A71 2.10044 -0.00002 0.00009 -0.00010 -0.00001 2.10043 A72 2.06802 -0.00001 0.00004 -0.00004 0.00000 2.06802 A73 2.07366 0.00003 -0.00008 0.00013 0.00005 2.07370 A74 2.14151 -0.00002 0.00004 -0.00009 -0.00005 2.14146 A75 2.06228 0.00001 -0.00003 0.00007 0.00003 2.06232 A76 2.09759 -0.00000 -0.00002 0.00000 -0.00002 2.09757 A77 2.12331 -0.00001 0.00005 -0.00007 -0.00001 2.12330 A78 2.07894 -0.00001 0.00005 -0.00008 -0.00003 2.07891 A79 2.12378 -0.00001 0.00005 -0.00005 0.00000 2.12378 A80 2.08047 0.00002 -0.00010 0.00012 0.00003 2.08049 A81 2.07866 -0.00003 0.00009 -0.00011 -0.00002 2.07864 A82 2.05543 -0.00001 0.00003 -0.00006 -0.00003 2.05540 A83 2.14903 0.00004 -0.00012 0.00017 0.00005 2.14908 A84 3.13449 0.00062 0.00406 0.00430 0.00836 3.14285 A85 3.13833 0.00025 0.00293 -0.00049 0.00244 3.14076 D1 -0.00044 0.00002 0.00152 -0.00226 -0.00074 -0.00118 D2 3.11765 0.00003 0.00008 0.00041 0.00049 3.11814 D3 0.00767 -0.00002 -0.00151 0.00213 0.00063 0.00830 D4 -3.11253 -0.00001 -0.00056 0.00091 0.00035 -3.11218 D5 1.23149 -0.00001 0.00180 -0.00011 0.00168 1.23317 D6 -0.88862 0.00001 0.00161 0.00028 0.00189 -0.88673 D7 -2.98683 0.00003 0.00167 0.00028 0.00195 -2.98488 D8 0.00625 -0.00000 -0.00041 0.00053 0.00012 0.00637 D9 3.08502 -0.00000 0.00034 0.00025 0.00059 3.08561 D10 -0.00750 0.00000 0.00027 -0.00030 -0.00002 -0.00752 D11 -3.14086 0.00001 -0.00040 0.00040 -0.00001 -3.14087 D12 -3.07956 0.00001 -0.00058 0.00003 -0.00055 -3.08011 D13 0.07026 0.00002 -0.00126 0.00073 -0.00053 0.06973 D14 -1.57149 0.00002 -0.00033 0.00039 0.00006 -1.57143 D15 2.57443 -0.00002 0.00014 -0.00041 -0.00026 2.57417 D16 0.52151 -0.00001 -0.00011 -0.00006 -0.00018 0.52133 D17 1.49370 0.00002 0.00060 0.00004 0.00064 1.49433 D18 -0.64357 -0.00002 0.00107 -0.00076 0.00031 -0.64325 D19 -2.69650 -0.00001 0.00082 -0.00041 0.00040 -2.69609 D20 -0.00321 0.00000 0.00043 -0.00061 -0.00018 -0.00339 D21 3.13153 0.00000 0.00009 -0.00003 0.00005 3.13159 D22 -0.00109 0.00000 -0.00027 0.00044 0.00017 -0.00092 D23 -3.13570 -0.00000 0.00007 -0.00014 -0.00007 -3.13577 D24 0.00509 -0.00000 -0.00001 -0.00007 -0.00008 0.00501 D25 3.13804 -0.00001 0.00070 -0.00080 -0.00010 3.13794 D26 -0.00692 -0.00001 -0.00108 0.00172 0.00063 -0.00629 D27 -3.12466 -0.00002 0.00037 -0.00099 -0.00062 -3.12528 D28 0.01321 -0.00001 -0.00013 -0.00001 -0.00013 0.01307 D29 -3.14148 -0.00000 0.00036 -0.00064 -0.00028 3.14142 D30 0.94524 0.00004 -0.00001 0.00026 0.00025 0.94549 D31 3.07295 -0.00001 0.00042 -0.00043 -0.00001 3.07294 D32 -1.09495 -0.00002 0.00013 -0.00012 0.00001 -1.09494 D33 3.06519 0.00005 -0.00056 0.00109 0.00053 3.06572 D34 -1.09028 -0.00000 -0.00013 0.00040 0.00027 -1.09001 D35 1.02501 -0.00001 -0.00043 0.00072 0.00029 1.02530 D36 -1.11276 0.00005 -0.00016 0.00051 0.00035 -1.11241 D37 1.01495 -0.00000 0.00027 -0.00018 0.00009 1.01504 D38 3.13024 -0.00001 -0.00002 0.00013 0.00011 3.13035 D39 -1.01153 -0.00006 0.00039 -0.00050 -0.00011 -1.01164 D40 1.11155 -0.00002 0.00014 -0.00040 -0.00026 1.11129 D41 -3.10664 -0.00005 0.00027 -0.00051 -0.00023 -3.10687 D42 -3.12804 0.00001 0.00023 -0.00001 0.00022 -3.12782 D43 -1.00496 0.00005 -0.00002 0.00010 0.00007 -1.00489 D44 1.06004 0.00002 0.00011 -0.00002 0.00010 1.06013 D45 1.05133 -0.00002 0.00043 -0.00043 0.00000 1.05133 D46 -3.10878 0.00002 0.00018 -0.00033 -0.00015 -3.10892 D47 -1.04378 -0.00001 0.00032 -0.00044 -0.00012 -1.04390 D48 -0.02070 -0.00002 -0.00037 -0.00048 -0.00085 -0.02155 D49 -3.13001 -0.00004 -0.00013 -0.00124 -0.00137 -3.13138 D50 2.04860 -0.00003 -0.00051 -0.00036 -0.00087 2.04772 D51 -1.06072 -0.00005 -0.00026 -0.00112 -0.00139 -1.06210 D52 -2.12305 0.00000 -0.00069 -0.00010 -0.00079 -2.12384 D53 1.05082 -0.00002 -0.00044 -0.00086 -0.00131 1.04951 D54 1.01058 -0.00006 -0.00111 0.00105 -0.00005 1.01052 D55 3.10445 -0.00006 -0.00110 0.00100 -0.00011 3.10434 D56 -1.08484 -0.00008 -0.00085 0.00073 -0.00012 -1.08496 D57 -1.12369 0.00008 -0.00134 0.00184 0.00050 -1.12319 D58 0.97018 0.00008 -0.00134 0.00179 0.00045 0.97063 D59 3.06407 0.00007 -0.00108 0.00152 0.00044 3.06451 D60 3.09170 0.00001 -0.00132 0.00148 0.00016 3.09186 D61 -1.09762 0.00001 -0.00132 0.00142 0.00011 -1.09751 D62 0.99628 -0.00001 -0.00106 0.00115 0.00009 0.99638 D63 2.36706 -0.00002 -0.00064 -0.00210 -0.00274 2.36431 D64 -0.80037 -0.00000 -0.00222 0.00083 -0.00139 -0.80176 D65 -1.77628 -0.00003 -0.00055 -0.00250 -0.00304 -1.77933 D66 1.33947 -0.00001 -0.00213 0.00044 -0.00169 1.33779 D67 0.30403 -0.00001 -0.00050 -0.00228 -0.00278 0.30125 D68 -2.86339 0.00001 -0.00208 0.00065 -0.00142 -2.86482 D69 -0.01330 0.00002 0.00126 -0.00168 -0.00042 -0.01372 D70 -3.14074 0.00002 0.00073 -0.00099 -0.00026 -3.14100 D71 3.10475 0.00000 0.00022 -0.00034 -0.00012 3.10463 D72 -0.02269 -0.00000 -0.00031 0.00035 0.00004 -0.02265 D73 2.85639 0.00000 -0.00005 0.00071 0.00066 2.85705 D74 -0.28644 0.00000 -0.00005 0.00072 0.00067 -0.28577 D75 -0.30002 0.00001 0.00049 -0.00000 0.00049 -0.29953 D76 2.84033 0.00001 0.00050 0.00000 0.00050 2.84083 D77 3.12881 -0.00000 0.00002 -0.00003 -0.00001 3.12880 D78 -0.03159 0.00001 -0.00023 0.00034 0.00011 -0.03148 D79 -0.01155 -0.00000 0.00002 -0.00004 -0.00002 -0.01157 D80 3.11123 0.00000 -0.00023 0.00033 0.00010 3.11133 D81 -3.13222 -0.00000 0.00002 -0.00004 -0.00002 -3.13223 D82 0.00147 -0.00000 0.00008 -0.00010 -0.00002 0.00145 D83 0.00816 0.00000 0.00002 -0.00003 -0.00001 0.00815 D84 -3.14134 0.00000 0.00008 -0.00009 -0.00001 -3.14136 D85 0.00692 0.00001 -0.00003 0.00009 0.00006 0.00698 D86 3.13918 0.00000 -0.00014 0.00020 0.00006 3.13924 D87 -3.11606 -0.00000 0.00021 -0.00027 -0.00006 -3.11612 D88 0.01620 -0.00000 0.00010 -0.00016 -0.00005 0.01615 D89 3.13893 -0.00002 -0.00010 0.00001 -0.00010 3.13884 D90 0.00117 -0.00001 0.00001 -0.00009 -0.00008 0.00110 D91 0.00663 -0.00001 0.00000 -0.00010 -0.00010 0.00653 D92 -3.13113 -0.00000 0.00012 -0.00020 -0.00008 -3.13121 D93 3.14091 0.00001 0.00014 -0.00007 0.00007 3.14098 D94 0.00289 0.00001 0.00001 0.00005 0.00006 0.00295 D95 -0.00452 0.00001 0.00003 0.00002 0.00005 -0.00447 D96 3.14065 0.00000 -0.00011 0.00014 0.00003 3.14069 D97 -0.00021 -0.00000 -0.00005 0.00004 -0.00001 -0.00022 D98 -3.13385 -0.00000 -0.00010 0.00010 -0.00000 -3.13385 D99 3.13779 0.00000 0.00009 -0.00008 0.00001 3.13779 D100 0.00415 0.00000 0.00004 -0.00002 0.00002 0.00416 D101 -3.11070 -0.00000 -0.00010 -0.00007 -0.00017 -3.11088 D102 0.02595 -0.00000 -0.00028 0.00013 -0.00015 0.02579 D103 0.00010 0.00002 -0.00034 0.00066 0.00032 0.00042 D104 3.13675 0.00002 -0.00052 0.00086 0.00034 3.13709 D105 -0.01967 -0.00002 -0.00037 0.00046 0.00009 -0.01958 D106 3.10919 0.00001 0.00025 -0.00011 0.00014 3.10933 D107 -3.13003 -0.00004 -0.00013 -0.00028 -0.00041 -3.13044 D108 -0.00117 -0.00002 0.00049 -0.00085 -0.00036 -0.00153 D109 3.14041 -0.00000 0.00015 -0.00023 -0.00009 3.14032 D110 0.00108 -0.00001 0.00000 -0.00008 -0.00008 0.00100 D111 0.00378 -0.00001 0.00033 -0.00044 -0.00011 0.00367 D112 -3.13555 -0.00001 0.00018 -0.00029 -0.00010 -3.13565 D113 -3.14052 -0.00001 0.00006 -0.00019 -0.00013 -3.14065 D114 0.00039 0.00000 -0.00006 0.00007 0.00001 0.00041 D115 -0.00119 -0.00000 0.00021 -0.00034 -0.00014 -0.00133 D116 3.13972 0.00000 0.00008 -0.00008 0.00000 3.13972 D117 0.00013 0.00000 -0.00006 0.00017 0.00011 0.00023 D118 3.14047 0.00001 0.00002 0.00014 0.00016 3.14063 D119 -3.14077 -0.00000 0.00006 -0.00010 -0.00004 -3.14081 D120 -0.00042 0.00000 0.00014 -0.00013 0.00001 -0.00041 D121 3.13008 0.00003 0.00032 -0.00012 0.00020 3.13028 D122 0.00107 0.00001 -0.00029 0.00044 0.00015 0.00122 D123 -0.01030 0.00002 0.00024 -0.00009 0.00015 -0.01015 D124 -3.13931 -0.00000 -0.00037 0.00047 0.00010 -3.13921 Item Value Threshold Converged? Maximum Force 0.000619 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.017816 0.000006 NO RMS Displacement 0.002405 0.000004 NO Predicted change in Energy=-3.802638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968894 7.930246 6.659239 2 9 0 -2.010649 10.807456 2.891704 3 9 0 2.346592 9.527436 -0.059617 4 8 0 1.104482 8.406871 4.439232 5 7 0 1.139488 11.164990 5.059750 6 7 0 2.186809 10.891326 5.863303 7 7 0 2.711426 12.546634 4.418736 8 7 0 -0.483627 7.359911 6.491212 9 7 0 3.719557 4.243679 12.042636 10 6 0 3.102319 11.744244 5.444123 11 6 0 1.470966 12.147955 4.203388 12 6 0 -0.084052 10.391459 5.138198 13 6 0 -0.045965 9.171932 4.182043 14 6 0 -1.333014 8.310457 4.366146 15 6 0 -1.312109 7.083938 3.443867 16 6 0 -1.465457 7.859115 5.797654 17 6 0 -2.199715 7.238807 8.029796 18 6 0 -0.878004 7.008836 7.767520 19 6 0 2.942405 4.712610 11.323730 20 6 0 0.107228 6.425199 8.695920 21 6 0 -0.145511 6.370302 10.072830 22 6 0 0.778590 5.806572 10.938222 23 6 0 1.978589 5.295592 10.429469 24 6 0 2.247475 5.352891 9.057707 25 6 0 1.313785 5.915625 8.200278 26 6 0 0.059684 9.664616 2.743667 27 6 0 1.172702 9.351796 1.964354 28 6 0 1.263240 9.841938 0.670623 29 6 0 0.285248 10.642826 0.103588 30 6 0 -0.830089 10.960969 0.872157 31 6 0 -0.920502 10.470078 2.163776 32 1 0 4.082555 11.793457 5.896584 33 1 0 0.785237 12.535267 3.462138 34 1 0 0.972276 7.973978 5.302258 35 1 0 -2.196813 8.934218 4.122055 36 1 0 -2.757592 7.025650 8.929500 37 1 0 -1.062603 6.785815 10.476406 38 1 0 0.581724 5.767207 12.003497 39 1 0 3.179523 4.955697 8.671816 40 1 0 1.511355 5.957329 7.135419 41 1 0 1.962194 8.733390 2.371271 42 1 0 0.398605 11.004991 -0.911040 43 1 0 -1.628527 11.583582 0.486086 44 1 0 -0.929708 11.039853 4.903065 45 1 0 -0.171231 10.051027 6.171532 46 1 0 -0.424059 6.482001 3.647746 47 1 0 -2.200104 6.470436 3.610092 48 1 0 -1.295188 7.392801 2.396285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.836413 0.000000 3 F 8.714840 5.416115 0.000000 4 O 4.663475 4.226309 4.799806 0.000000 5 N 5.468156 3.840784 5.508775 2.827275 0.000000 6 N 5.998565 5.143548 6.080026 3.061360 1.348136 7 N 7.654863 5.258761 5.413345 4.440757 2.188797 8 N 2.555399 5.212851 7.457994 2.798007 4.377466 9 N 9.343828 12.635584 13.276583 9.054421 10.164742 10 C 7.272050 5.790928 5.981347 4.017364 2.082302 11 C 6.597926 3.954629 5.080064 3.766383 1.345160 12 C 4.085762 2.988572 5.802745 2.416559 1.449674 13 C 4.027629 2.863546 4.882868 1.405344 2.479506 14 C 2.842348 2.977947 5.882849 2.440497 3.839623 15 C 3.714807 3.828502 5.624160 2.929303 5.027563 16 C 1.734275 4.175463 7.184890 2.958029 4.273060 17 C 1.717018 6.258673 9.557475 5.017394 5.948643 18 C 2.539509 6.283787 8.832069 4.118526 5.354988 19 C 8.188658 11.522975 12.374091 8.026322 9.171758 20 C 3.984441 7.574860 9.555002 4.800098 6.062418 21 C 4.696543 8.644977 10.901585 6.119438 7.054871 22 C 6.071517 9.875988 11.715627 7.007470 7.962369 23 C 6.755266 10.154436 11.316575 6.806399 7.999237 24 C 6.293323 9.268414 10.028073 5.653631 7.140853 25 C 4.977433 7.947505 9.074014 4.516147 6.119569 26 C 5.245191 2.369446 3.620382 2.355518 2.963333 27 C 6.419935 3.621139 2.346343 2.650011 3.587514 28 C 7.578196 4.072318 1.343806 4.035720 4.585872 29 C 7.805389 3.615500 2.349440 4.946559 5.056276 30 C 6.873870 2.344325 3.607565 4.794789 4.632148 31 C 5.554804 1.353560 4.062752 3.679006 3.621206 32 H 8.076445 6.865030 6.604903 4.739384 3.123604 33 H 6.746938 3.335822 4.887498 4.254443 2.134366 34 H 4.168468 4.768354 5.749059 0.974520 3.204578 35 H 2.835731 2.248875 6.203291 3.358161 4.121470 36 H 2.452963 7.163446 10.635594 6.081603 6.877232 37 H 4.417514 8.637134 11.408194 6.616008 7.305240 38 H 6.771020 10.730763 12.758244 8.028650 8.812648 39 H 7.120494 9.725773 9.891031 5.842188 7.467534 40 H 4.918513 7.344205 8.075384 3.665409 5.618399 41 H 6.583869 4.511771 2.586017 2.262465 3.717182 42 H 8.837604 4.506039 2.588966 5.989482 6.018708 43 H 7.297347 2.556440 4.508559 5.760920 5.362419 44 H 4.112430 2.295215 6.135940 3.359414 2.078890 45 H 3.544360 3.835742 6.740979 2.707685 2.048159 46 H 4.200320 4.668878 5.540372 2.582249 5.135057 47 H 3.466897 4.400195 6.594275 3.918870 5.940809 48 H 4.611173 3.523803 4.883717 3.310648 5.220259 6 7 8 9 10 6 N 0.000000 7 N 2.258770 0.000000 8 N 4.471732 6.434720 0.000000 9 N 9.204601 11.317210 7.628628 0.000000 10 C 1.319598 1.359428 5.760015 10.008987 0.000000 11 C 2.201560 1.320630 5.655080 11.357268 2.088951 12 C 2.435663 3.602375 3.343739 9.996695 3.475137 13 C 3.281498 4.364384 2.967698 10.012780 4.256915 14 C 4.614273 5.857086 2.478084 10.049660 5.711838 15 C 5.708967 6.854214 3.169994 10.359709 6.723589 16 C 4.747384 6.428110 1.301621 8.885694 6.006978 17 C 6.105421 8.082826 2.307999 7.753158 7.422682 18 C 5.300268 7.400376 1.381212 6.860050 6.607967 19 C 8.280321 10.445297 6.488384 1.157881 9.167291 20 C 5.682840 7.908737 2.466482 5.385950 6.916429 21 C 6.602991 8.847482 3.731170 4.831296 7.800806 22 C 7.320697 9.574340 4.876674 3.508797 8.416697 23 C 7.225335 9.446882 5.082695 2.596112 8.228095 24 C 6.393916 8.572353 4.251346 3.508159 7.391761 25 C 5.566078 7.760396 2.870115 4.831859 6.690892 26 C 3.970090 4.259534 4.432939 11.368908 4.568911 27 C 4.312815 4.312616 5.215696 11.582362 4.642846 28 C 5.377557 4.843653 6.564394 12.911107 5.457773 29 C 6.070585 5.303898 7.222911 13.974421 6.137616 30 C 5.832501 5.256890 6.682921 13.805827 6.081137 31 C 4.849674 4.752666 5.347028 12.565432 5.344835 32 H 2.099714 2.152046 6.392177 9.741913 1.080743 33 H 3.229944 2.150678 6.129406 12.287620 3.150056 34 H 3.209483 4.971362 1.977459 8.178960 4.332679 35 H 5.106697 6.101506 3.320595 10.942586 6.142060 36 H 6.985135 8.985456 3.350805 7.706130 8.291654 37 H 6.978153 9.172006 4.067747 5.637782 8.201003 38 H 8.156891 10.393501 5.835834 3.488362 9.225169 39 H 6.641153 8.713789 4.894277 3.487268 7.517202 40 H 5.139926 7.227688 2.522338 5.647437 6.235385 41 H 4.111135 4.392527 4.984215 10.806532 4.450567 42 H 7.007305 6.011017 8.298089 14.984719 6.945838 43 H 6.629515 5.935352 7.430460 14.697960 6.854841 44 H 3.264475 3.970243 4.032762 10.898492 4.128699 45 H 2.522193 4.196434 2.727983 9.128712 3.756625 46 H 5.582783 6.870623 2.976504 9.625686 6.584338 47 H 6.623158 7.854757 3.469627 10.540808 7.700156 48 H 6.031932 6.834125 4.174703 11.318866 6.896553 11 12 13 14 15 11 C 0.000000 12 C 2.525317 0.000000 13 C 3.340396 1.550139 0.000000 14 C 4.755542 2.546868 1.559656 0.000000 15 C 5.828091 3.913896 2.551028 1.534726 0.000000 16 C 5.436764 2.959042 2.519651 1.506807 2.482888 17 C 7.225996 4.772482 4.814645 3.914324 4.673604 18 C 6.680661 4.357274 4.269299 3.670231 4.346040 19 C 10.399459 8.925782 8.934181 8.923659 9.263710 20 C 7.402200 5.331529 5.286123 4.937149 5.480194 21 C 8.393129 6.365852 6.523833 6.143338 6.768558 22 C 9.276341 7.443495 7.592858 7.343058 7.884672 23 C 9.272359 7.630197 7.625953 7.537905 7.926255 24 C 8.386911 6.796009 6.604320 6.601352 6.868942 25 C 7.405523 5.600302 5.347772 5.238448 5.557313 26 C 3.207722 2.506540 1.524082 2.530966 3.005327 27 C 3.594543 3.568420 2.536858 3.623756 3.675109 28 C 4.223895 4.698553 3.806967 4.768947 4.682934 29 C 4.525451 5.054391 4.348222 5.121339 5.135630 30 C 4.219110 4.368068 3.843286 4.414307 4.677328 31 C 3.562921 3.090796 2.554095 3.112003 3.641145 32 H 3.132567 4.461094 5.182347 6.618301 7.569530 33 H 1.081521 2.856703 3.538529 4.811781 5.840906 34 H 4.344915 2.643286 1.930489 2.510754 3.076395 35 H 4.877224 2.760408 2.164775 1.093072 2.160134 36 H 8.151984 5.731532 5.873482 4.950187 5.673181 37 H 8.632628 6.515727 6.807798 6.303407 7.043276 38 H 10.116639 8.304173 8.553437 8.274266 8.864968 39 H 8.637973 7.258436 6.952587 7.082104 7.213572 40 H 6.849984 5.118176 4.634797 4.614815 4.782128 41 H 3.906048 3.819974 2.739328 3.875150 3.819975 42 H 5.349178 6.099399 5.431137 6.173144 6.104623 43 H 4.872752 5.044671 4.688354 5.084834 5.394014 44 H 2.735082 1.091255 2.188608 2.810789 4.233763 45 H 3.311723 1.091455 2.178661 2.763827 4.188720 46 H 6.000240 4.197727 2.768421 2.164613 1.092029 47 H 6.786971 4.710329 3.502216 2.170055 1.092039 48 H 5.790399 4.239916 2.813325 2.173448 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430303 0.000000 18 C 2.224510 1.366965 0.000000 19 C 7.737393 6.608560 5.702176 0.000000 20 C 3.595748 2.535284 1.474192 4.228069 0.000000 21 C 4.715501 3.024572 2.501744 3.721280 1.400989 22 C 5.972781 4.402333 3.774003 2.455090 2.421021 23 C 6.315601 5.195453 4.263954 1.438232 2.789837 24 C 5.540304 4.938702 3.765018 2.455147 2.421031 25 C 4.156193 3.758265 2.487233 3.722311 1.400395 26 C 3.861700 6.239598 5.759472 10.317457 6.776829 27 C 4.886939 7.254482 6.585711 10.594895 7.417155 28 C 6.137086 8.539659 7.935826 11.942290 8.798629 29 C 6.575440 8.977035 8.561243 12.966092 9.573309 30 C 5.855400 8.183040 7.947809 12.747905 9.091922 31 C 4.507680 6.818188 6.586650 11.488048 7.751529 32 H 6.802152 8.047505 7.141438 8.994012 7.242769 33 H 5.690928 7.604336 7.200286 11.298317 8.073729 34 H 2.490211 4.247524 3.229946 7.125732 3.829356 35 H 2.120934 4.259679 4.328483 9.802941 5.702984 36 H 3.488944 1.079875 2.209826 6.600944 2.936375 37 H 4.817155 2.735713 2.724313 4.588706 2.160712 38 H 6.861451 5.068758 4.649296 2.673402 3.405607 39 H 6.185991 5.878859 4.636449 2.673568 3.405732 40 H 3.777276 4.026677 2.685936 4.597736 2.150730 41 H 4.924759 7.181515 6.337216 9.862759 6.983540 42 H 7.640540 10.043603 9.639315 13.991232 10.646741 43 H 6.489299 8.724155 8.631968 13.621975 9.850033 44 H 3.347299 5.083041 4.945389 9.810821 6.062675 45 H 2.572797 3.934014 3.507368 8.046028 4.426816 46 H 2.757364 4.788326 4.178056 8.566479 5.076373 47 H 2.693244 4.485997 4.395682 9.435865 5.584933 48 H 3.437405 5.707743 5.401077 10.239135 6.525981 21 22 23 24 25 21 C 0.000000 22 C 1.385878 0.000000 23 C 2.407072 1.399974 0.000000 24 C 2.791413 2.428948 1.399041 0.000000 25 C 2.417174 2.791893 2.407426 1.386950 0.000000 26 C 8.038111 9.085817 9.046664 7.952641 6.738124 27 C 8.739243 9.656824 9.421275 8.213528 7.121371 28 C 10.121182 11.042765 10.789628 9.563652 8.492008 29 C 10.854759 11.875270 11.750921 10.583477 9.431899 30 C 10.305107 11.422842 11.459816 10.388704 9.151669 31 C 8.942142 10.080978 10.173580 9.151392 7.885077 32 H 8.045382 8.495710 8.197315 7.405478 6.893621 33 H 9.087042 10.058191 10.118334 9.221446 8.157757 34 H 5.155538 6.041461 5.871517 4.753907 3.570990 35 H 6.796559 8.068167 8.393870 7.545744 6.169936 36 H 2.925688 4.245668 5.260648 5.278756 4.282527 37 H 1.084703 2.135926 3.387006 3.875899 3.403705 38 H 2.149435 1.084028 2.156668 3.409408 3.875876 39 H 3.875539 3.409555 2.155717 1.084153 2.150532 40 H 3.397666 3.875692 3.392193 2.145323 1.083835 41 H 8.327101 9.130161 8.760895 7.497839 6.506732 42 H 11.934061 12.944998 12.794559 11.607777 10.476418 43 H 11.012869 12.182578 12.305323 11.283510 10.014574 44 H 7.010431 8.168760 8.485038 7.726389 6.493273 45 H 5.363629 6.452820 6.735422 6.021015 4.839693 46 H 6.432089 7.419812 7.291917 6.138376 4.905755 47 H 6.782208 7.938187 8.083664 7.120841 5.807326 48 H 7.829214 8.932042 8.924570 7.815769 6.532620 26 27 28 29 30 26 C 0.000000 27 C 1.394272 0.000000 28 C 2.403643 1.386426 0.000000 29 C 2.824498 2.432444 1.385431 0.000000 30 C 2.444335 2.791685 2.382199 1.391363 0.000000 31 C 1.394922 2.381560 2.718969 2.393334 1.384712 32 H 5.536817 5.467301 6.250410 7.021559 7.076155 33 H 3.046846 3.539488 3.908333 3.887311 3.434486 34 H 3.199605 3.616650 5.002597 5.883955 5.638832 35 H 2.743212 4.022894 4.970745 5.022753 4.066631 36 H 7.291482 8.328951 9.607685 10.011971 9.171847 37 H 8.327201 9.167109 10.531041 11.148480 10.475093 38 H 10.060158 10.676279 12.062418 12.863413 12.364267 39 H 8.188422 8.266986 9.569043 10.683388 10.628967 40 H 5.927799 6.194917 7.546213 8.538376 8.351480 41 H 2.150675 1.082268 2.147002 3.405947 3.873796 42 H 3.907475 3.405903 2.145214 1.083274 2.165969 43 H 3.410155 3.874666 3.380783 2.166533 1.083606 44 H 2.744663 3.988194 4.915037 4.966763 4.032910 45 H 3.457296 4.471625 5.688711 6.113800 5.417146 46 H 3.343710 3.690417 4.795771 5.511500 5.284875 47 H 4.007507 4.731439 5.657054 5.990107 5.434898 48 H 2.667863 3.180363 3.939764 4.279825 3.907826 31 32 33 34 35 31 C 0.000000 32 H 6.380891 0.000000 33 H 2.976625 4.165226 0.000000 34 H 4.434320 4.961399 4.922030 0.000000 35 H 2.796908 7.124230 4.721829 3.515403 0.000000 36 H 7.811147 8.872326 8.532266 5.288490 5.202752 37 H 9.093614 8.516096 9.255845 5.685444 6.802929 38 H 11.008805 9.266385 10.899673 7.066044 8.936853 39 H 9.464311 7.434537 9.503853 5.033476 8.089125 40 H 7.141153 6.496628 7.568983 2.778121 5.629630 41 H 3.371806 5.127161 4.126680 3.185488 4.516958 42 H 3.388313 7.780547 4.649292 6.936946 6.029622 43 H 2.134440 7.869815 3.948271 6.556595 4.534573 44 H 2.797934 5.165054 2.693246 3.629943 2.578609 45 H 4.098674 4.605035 3.798302 2.525346 3.090404 46 H 4.284084 7.319727 6.175668 2.629288 3.062840 47 H 4.441436 8.546016 6.761385 3.897186 2.516414 48 H 3.108711 7.780616 5.648820 3.731466 2.483380 36 37 38 39 40 36 H 0.000000 37 H 2.307256 0.000000 38 H 4.710007 2.464422 0.000000 39 H 6.292888 4.959991 4.302001 0.000000 40 H 4.752257 4.298121 4.959692 2.479227 0.000000 41 H 8.258518 8.867675 10.172695 7.446457 5.532348 42 H 11.073977 12.231538 13.937474 11.668701 9.563608 43 H 9.661303 11.097087 13.090691 11.578099 9.258899 44 H 5.972199 7.012605 8.972255 8.252649 6.064177 45 H 4.842371 5.476138 7.275291 6.591005 4.529738 46 H 5.799815 6.865176 8.446366 6.368413 4.023055 47 H 5.377281 6.967039 8.870306 7.540283 5.144524 48 H 6.704947 8.106225 9.922897 8.083613 5.691806 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956894 2.529031 0.000000 44 H 4.482505 5.964013 4.504852 0.000000 45 H 4.552983 7.169212 6.066032 1.778223 0.000000 46 H 3.520276 6.474314 6.121517 4.754526 4.378511 47 H 4.896974 6.910580 6.019168 4.915816 4.847466 48 H 3.522548 5.182206 4.617643 4.440553 4.752046 46 47 48 46 H 0.000000 47 H 1.776482 0.000000 48 H 1.776113 1.772839 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356546 0.0723400 0.0650595 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8021602374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.002274 0.001070 -0.001204 Rot= 1.000000 -0.000037 -0.000039 0.000050 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3035 2936. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3609 725. Error on total polarization charges = 0.01062 SCF Done: E(RM062X) = -1794.88268704 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032121 -0.000079835 -0.000018751 2 9 0.000042893 -0.000030289 -0.000022556 3 9 0.000063435 -0.000019743 -0.000028735 4 8 0.000028910 -0.000057121 0.000081567 5 7 0.000134416 0.000096653 -0.000058975 6 7 -0.000042808 -0.000039990 0.000097588 7 7 0.000044560 0.000100939 -0.000067657 8 7 0.000075799 -0.000072404 -0.000044844 9 7 0.000014962 -0.000070247 0.000098973 10 6 -0.000113826 -0.000076464 -0.000017585 11 6 0.000013977 -0.000020787 -0.000021083 12 6 -0.000075972 -0.000028215 0.000033696 13 6 0.000019278 0.000071578 -0.000062022 14 6 -0.000128564 -0.000060305 -0.000019704 15 6 0.000055048 0.000006472 -0.000008635 16 6 -0.000014238 0.000135321 0.000028157 17 6 0.000009646 0.000101707 0.000006715 18 6 -0.000018284 -0.000035717 -0.000035474 19 6 0.000015953 0.000120746 -0.000173951 20 6 -0.000022345 -0.000007499 -0.000006791 21 6 -0.000039496 0.000027791 0.000036157 22 6 -0.000001210 -0.000014334 0.000062643 23 6 -0.000058048 -0.000024385 0.000044412 24 6 0.000087742 -0.000042253 -0.000014137 25 6 0.000031849 -0.000000482 -0.000017343 26 6 -0.000026183 0.000039012 0.000047554 27 6 0.000001714 0.000028149 -0.000033563 28 6 -0.000021269 0.000005617 0.000045360 29 6 -0.000053223 0.000001052 0.000027907 30 6 -0.000003093 0.000017497 -0.000039295 31 6 -0.000002240 0.000004662 0.000043161 32 1 -0.000011982 -0.000001386 -0.000001730 33 1 -0.000020794 -0.000001134 0.000026011 34 1 0.000032246 -0.000008273 0.000001058 35 1 -0.000003906 -0.000061591 0.000011064 36 1 -0.000001081 0.000006921 0.000004660 37 1 0.000012505 -0.000016920 -0.000001942 38 1 -0.000015714 0.000004463 -0.000010113 39 1 -0.000006303 0.000003771 -0.000011518 40 1 0.000000643 -0.000001826 0.000011623 41 1 0.000007864 -0.000014261 -0.000009289 42 1 -0.000002324 0.000007241 -0.000009521 43 1 0.000011757 0.000000195 -0.000004700 44 1 0.000022098 -0.000018233 0.000048280 45 1 -0.000000101 0.000010800 -0.000018197 46 1 -0.000014779 -0.000019166 -0.000006086 47 1 0.000006829 0.000021263 -0.000000489 48 1 -0.000004218 0.000011008 0.000008104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173951 RMS 0.000046319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119867 RMS 0.000029023 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.29D-06 DEPred=-3.80D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 3.5676D-01 3.4776D-02 Trust test= 8.65D-01 RLast= 1.16D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00285 0.00314 0.00759 0.00945 Eigenvalues --- 0.01083 0.01105 0.01257 0.01500 0.01589 Eigenvalues --- 0.01727 0.01736 0.01794 0.01910 0.02097 Eigenvalues --- 0.02104 0.02151 0.02157 0.02185 0.02186 Eigenvalues --- 0.02202 0.02206 0.02209 0.02213 0.02216 Eigenvalues --- 0.02232 0.02235 0.02246 0.02254 0.02265 Eigenvalues --- 0.02268 0.02369 0.02457 0.02522 0.02551 Eigenvalues --- 0.02945 0.03819 0.04475 0.04708 0.04991 Eigenvalues --- 0.05444 0.05525 0.05618 0.05662 0.05859 Eigenvalues --- 0.07024 0.07874 0.08409 0.09435 0.12686 Eigenvalues --- 0.15629 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16047 0.16075 0.16386 0.17500 Eigenvalues --- 0.18601 0.19234 0.20542 0.22031 0.22216 Eigenvalues --- 0.22532 0.23002 0.23393 0.23530 0.23707 Eigenvalues --- 0.24016 0.24463 0.24628 0.24857 0.24994 Eigenvalues --- 0.25001 0.25012 0.25182 0.25627 0.26052 Eigenvalues --- 0.26339 0.28309 0.29033 0.29381 0.30384 Eigenvalues --- 0.30807 0.33053 0.34136 0.34511 0.34541 Eigenvalues --- 0.34597 0.34640 0.34771 0.35001 0.35357 Eigenvalues --- 0.35414 0.35493 0.35517 0.35545 0.35564 Eigenvalues --- 0.35602 0.35748 0.35803 0.36053 0.36650 Eigenvalues --- 0.38519 0.38876 0.39866 0.41927 0.42546 Eigenvalues --- 0.43060 0.43295 0.45443 0.45792 0.46475 Eigenvalues --- 0.46731 0.46857 0.47001 0.47087 0.47357 Eigenvalues --- 0.47860 0.48163 0.48309 0.50280 0.52670 Eigenvalues --- 0.52853 0.53835 0.54175 0.56382 0.59998 Eigenvalues --- 0.64485 0.65750 1.29821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.47974163D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24909 0.09444 0.11668 -0.35240 -0.18839 RFO-DIIS coefs: 0.03919 0.02034 0.03044 -0.00937 Iteration 1 RMS(Cart)= 0.00478766 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27731 -0.00000 -0.00007 -0.00003 -0.00010 3.27720 R2 3.24469 -0.00002 -0.00001 -0.00002 -0.00003 3.24466 R3 2.55786 -0.00005 0.00009 -0.00008 0.00001 2.55786 R4 2.53942 0.00007 -0.00020 0.00013 -0.00008 2.53935 R5 2.65572 0.00010 -0.00038 0.00031 -0.00007 2.65565 R6 1.84158 0.00000 -0.00005 0.00003 -0.00002 1.84156 R7 2.54761 -0.00006 0.00022 -0.00036 -0.00014 2.54747 R8 2.54198 0.00000 -0.00006 0.00018 0.00012 2.54210 R9 2.73949 0.00005 -0.00005 0.00007 0.00002 2.73951 R10 2.49368 -0.00002 0.00006 -0.00006 -0.00001 2.49367 R11 2.56895 0.00007 -0.00006 0.00014 0.00009 2.56903 R12 2.49563 -0.00001 0.00022 -0.00031 -0.00008 2.49555 R13 2.45971 0.00005 0.00004 0.00005 0.00009 2.45980 R14 2.61011 0.00001 0.00004 -0.00005 -0.00001 2.61010 R15 2.18808 0.00010 -0.00001 0.00006 0.00005 2.18813 R16 2.04231 -0.00001 0.00011 -0.00012 -0.00002 2.04229 R17 2.04378 -0.00001 0.00002 -0.00003 -0.00001 2.04377 R18 2.92934 0.00002 0.00020 -0.00003 0.00016 2.92950 R19 2.06217 -0.00004 -0.00002 -0.00006 -0.00008 2.06209 R20 2.06255 -0.00002 0.00002 -0.00004 -0.00001 2.06254 R21 2.94732 0.00008 0.00018 0.00014 0.00032 2.94764 R22 2.88010 -0.00000 0.00028 -0.00014 0.00014 2.88024 R23 2.90021 -0.00002 0.00000 -0.00002 -0.00001 2.90020 R24 2.84745 -0.00005 0.00020 -0.00031 -0.00012 2.84733 R25 2.06561 -0.00003 -0.00005 -0.00007 -0.00012 2.06549 R26 2.06364 -0.00000 0.00002 -0.00001 0.00001 2.06365 R27 2.06366 -0.00002 -0.00007 -0.00001 -0.00008 2.06357 R28 2.06414 -0.00001 0.00006 -0.00005 0.00001 2.06415 R29 2.58319 0.00002 -0.00001 0.00006 0.00006 2.58325 R30 2.04067 0.00000 0.00004 -0.00002 0.00002 2.04069 R31 2.78582 0.00003 -0.00007 0.00010 0.00004 2.78586 R32 2.71787 -0.00005 -0.00009 -0.00005 -0.00014 2.71772 R33 2.64749 0.00005 0.00012 0.00003 0.00015 2.64763 R34 2.64636 0.00005 0.00016 -0.00000 0.00016 2.64652 R35 2.61893 0.00002 -0.00015 0.00010 -0.00006 2.61887 R36 2.04979 -0.00002 0.00001 -0.00004 -0.00003 2.04976 R37 2.64557 0.00004 0.00020 -0.00003 0.00017 2.64574 R38 2.04852 -0.00001 0.00005 -0.00003 0.00001 2.04853 R39 2.64380 0.00002 0.00009 -0.00001 0.00008 2.64389 R40 2.62096 0.00001 -0.00014 0.00009 -0.00005 2.62091 R41 2.04875 -0.00000 0.00007 -0.00004 0.00003 2.04878 R42 2.04815 -0.00001 0.00001 -0.00003 -0.00003 2.04812 R43 2.63479 0.00003 -0.00000 0.00001 0.00001 2.63480 R44 2.63602 -0.00003 0.00002 -0.00003 -0.00001 2.63601 R45 2.61996 -0.00001 0.00015 -0.00008 0.00007 2.62003 R46 2.04519 0.00001 -0.00003 0.00005 0.00002 2.04521 R47 2.61808 0.00003 0.00004 0.00003 0.00007 2.61815 R48 2.62930 -0.00003 -0.00000 -0.00004 -0.00004 2.62926 R49 2.04709 0.00001 0.00001 0.00002 0.00003 2.04712 R50 2.61673 0.00003 -0.00006 0.00005 -0.00001 2.61671 R51 2.04772 -0.00001 0.00001 -0.00002 -0.00001 2.04771 A1 1.56249 -0.00002 0.00027 -0.00026 0.00001 1.56249 A2 1.86799 0.00006 -0.00055 0.00081 0.00026 1.86825 A3 1.91384 0.00008 -0.00061 0.00075 0.00014 1.91398 A4 2.11194 -0.00009 0.00077 -0.00077 -0.00001 2.11193 A5 2.25538 0.00001 -0.00006 -0.00001 -0.00007 2.25531 A6 1.79100 -0.00008 0.00120 -0.00135 -0.00016 1.79084 A7 1.78738 -0.00009 0.00095 -0.00106 -0.00011 1.78728 A8 1.95463 -0.00005 0.00002 -0.00018 -0.00016 1.95447 A9 2.00602 0.00009 -0.00134 0.00150 0.00016 2.00618 A10 2.12434 -0.00005 0.00065 -0.00080 -0.00015 2.12419 A11 2.15281 -0.00004 0.00068 -0.00070 -0.00002 2.15279 A12 1.92650 0.00000 -0.00019 0.00016 -0.00003 1.92647 A13 2.14335 -0.00002 -0.00012 0.00001 -0.00010 2.14325 A14 2.21330 0.00002 0.00031 -0.00017 0.00014 2.21344 A15 1.94515 -0.00009 -0.00007 -0.00014 -0.00022 1.94493 A16 1.90218 0.00002 0.00010 0.00005 0.00016 1.90234 A17 1.85988 0.00003 0.00038 -0.00021 0.00017 1.86005 A18 1.93219 0.00004 -0.00014 0.00039 0.00025 1.93245 A19 1.91830 0.00002 -0.00004 -0.00011 -0.00015 1.91815 A20 1.90437 -0.00003 -0.00021 -0.00000 -0.00021 1.90416 A21 1.91295 -0.00001 0.00011 -0.00032 -0.00021 1.91274 A22 1.93183 -0.00002 0.00022 -0.00016 0.00006 1.93189 A23 1.86706 0.00003 0.00005 0.00014 0.00018 1.86725 A24 1.91927 0.00003 0.00003 0.00006 0.00009 1.91936 A25 1.90659 -0.00004 -0.00004 0.00004 0.00000 1.90659 A26 1.92534 0.00001 -0.00036 0.00024 -0.00012 1.92522 A27 1.93826 0.00001 -0.00030 0.00015 -0.00015 1.93811 A28 1.92850 -0.00008 0.00044 -0.00097 -0.00054 1.92796 A29 1.88659 0.00004 -0.00029 0.00053 0.00024 1.88682 A30 1.90999 0.00006 0.00017 0.00019 0.00036 1.91035 A31 1.90988 -0.00003 -0.00011 0.00010 -0.00001 1.90986 A32 1.88980 0.00000 0.00009 0.00001 0.00011 1.88990 A33 1.91707 0.00004 -0.00028 0.00036 0.00008 1.91715 A34 1.92455 -0.00003 0.00008 -0.00018 -0.00010 1.92445 A35 1.92898 -0.00002 0.00015 -0.00016 -0.00001 1.92896 A36 1.89988 -0.00001 -0.00000 -0.00004 -0.00004 1.89985 A37 1.89898 0.00000 -0.00005 0.00009 0.00004 1.89901 A38 1.89382 0.00001 0.00010 -0.00006 0.00004 1.89386 A39 1.98769 0.00004 -0.00020 0.00031 0.00011 1.98780 A40 2.13635 0.00001 0.00056 -0.00000 0.00056 2.13691 A41 2.15891 -0.00005 -0.00036 -0.00029 -0.00066 2.15825 A42 1.92595 0.00002 -0.00028 0.00024 -0.00005 1.92591 A43 2.10959 -0.00001 0.00011 -0.00014 -0.00003 2.10956 A44 2.24741 -0.00001 0.00016 -0.00010 0.00006 2.24747 A45 1.99392 0.00001 0.00020 -0.00009 0.00010 1.99402 A46 2.08489 0.00000 -0.00010 0.00005 -0.00006 2.08483 A47 2.20429 -0.00001 -0.00009 0.00005 -0.00004 2.20425 A48 2.11051 0.00000 -0.00008 0.00007 -0.00001 2.11050 A49 2.09091 -0.00001 -0.00005 -0.00002 -0.00008 2.09084 A50 2.08176 0.00001 0.00014 -0.00005 0.00009 2.08185 A51 2.10523 -0.00001 -0.00008 0.00002 -0.00006 2.10517 A52 2.09807 0.00001 0.00010 -0.00001 0.00009 2.09817 A53 2.07974 -0.00000 -0.00002 -0.00001 -0.00003 2.07971 A54 2.08644 -0.00002 -0.00004 -0.00003 -0.00007 2.08637 A55 2.10286 -0.00001 -0.00003 -0.00002 -0.00006 2.10280 A56 2.09385 0.00003 0.00007 0.00005 0.00012 2.09397 A57 2.09025 0.00001 -0.00006 0.00001 -0.00005 2.09020 A58 2.09146 -0.00005 -0.00003 -0.00008 -0.00011 2.09135 A59 2.10146 0.00005 0.00009 0.00007 0.00016 2.10162 A60 2.08678 -0.00004 -0.00004 -0.00008 -0.00011 2.08667 A61 2.09350 0.00003 0.00007 0.00007 0.00014 2.09363 A62 2.10290 0.00000 -0.00003 0.00001 -0.00002 2.10288 A63 2.10464 0.00001 -0.00007 0.00007 -0.00000 2.10464 A64 2.08379 -0.00000 0.00014 -0.00010 0.00004 2.08383 A65 2.09472 -0.00001 -0.00006 0.00003 -0.00004 2.09469 A66 2.10635 0.00003 0.00013 -0.00007 0.00007 2.10641 A67 2.12974 -0.00001 -0.00005 0.00006 0.00001 2.12975 A68 2.04668 -0.00002 -0.00007 0.00000 -0.00007 2.04662 A69 2.08792 0.00001 0.00007 0.00001 0.00008 2.08799 A70 2.09483 0.00001 -0.00017 0.00008 -0.00009 2.09474 A71 2.10043 -0.00002 0.00010 -0.00009 0.00001 2.10044 A72 2.06802 -0.00001 0.00009 -0.00006 0.00003 2.06805 A73 2.07370 0.00002 0.00003 0.00006 0.00009 2.07379 A74 2.14146 -0.00001 -0.00012 0.00000 -0.00012 2.14134 A75 2.06232 0.00001 0.00007 0.00002 0.00009 2.06240 A76 2.09757 -0.00000 -0.00011 0.00003 -0.00008 2.09749 A77 2.12330 -0.00001 0.00004 -0.00005 -0.00001 2.12329 A78 2.07891 -0.00001 -0.00002 -0.00003 -0.00006 2.07885 A79 2.12378 -0.00001 0.00006 -0.00004 0.00002 2.12380 A80 2.08049 0.00002 -0.00004 0.00008 0.00004 2.08053 A81 2.07864 -0.00003 -0.00006 -0.00000 -0.00006 2.07858 A82 2.05540 0.00001 -0.00001 -0.00001 -0.00002 2.05538 A83 2.14908 0.00002 0.00007 0.00001 0.00008 2.14916 A84 3.14285 -0.00012 0.00069 -0.00232 -0.00163 3.14122 A85 3.14076 0.00008 0.00043 0.00293 0.00335 3.14412 D1 -0.00118 0.00005 0.00115 -0.00018 0.00097 -0.00021 D2 3.11814 0.00004 0.00137 0.00037 0.00174 3.11988 D3 0.00830 -0.00006 -0.00097 -0.00010 -0.00107 0.00723 D4 -3.11218 -0.00002 -0.00026 0.00005 -0.00020 -3.11238 D5 1.23317 0.00001 0.00300 -0.00012 0.00288 1.23605 D6 -0.88673 -0.00000 0.00276 0.00011 0.00287 -0.88386 D7 -2.98488 -0.00002 0.00304 -0.00017 0.00287 -2.98201 D8 0.00637 -0.00001 -0.00055 0.00023 -0.00031 0.00606 D9 3.08561 -0.00002 0.00089 -0.00025 0.00064 3.08624 D10 -0.00752 0.00001 0.00046 -0.00021 0.00025 -0.00728 D11 -3.14087 0.00001 -0.00020 0.00027 0.00007 -3.14080 D12 -3.08011 0.00001 -0.00117 0.00036 -0.00081 -3.08092 D13 0.06973 0.00002 -0.00182 0.00084 -0.00098 0.06875 D14 -1.57143 -0.00000 -0.00113 0.00051 -0.00061 -1.57204 D15 2.57417 -0.00001 -0.00097 0.00008 -0.00090 2.57327 D16 0.52133 -0.00001 -0.00098 0.00016 -0.00082 0.52051 D17 1.49433 -0.00001 0.00060 -0.00006 0.00055 1.49488 D18 -0.64325 -0.00001 0.00076 -0.00049 0.00026 -0.64299 D19 -2.69609 -0.00001 0.00075 -0.00041 0.00034 -2.69575 D20 -0.00339 0.00002 0.00048 -0.00019 0.00029 -0.00310 D21 3.13159 0.00000 -0.00003 0.00019 0.00016 3.13174 D22 -0.00092 -0.00001 -0.00023 0.00008 -0.00015 -0.00107 D23 -3.13577 0.00000 0.00029 -0.00031 -0.00002 -3.13579 D24 0.00501 0.00000 -0.00014 0.00008 -0.00006 0.00494 D25 3.13794 -0.00000 0.00054 -0.00042 0.00012 3.13806 D26 -0.00629 -0.00004 -0.00099 0.00040 -0.00058 -0.00687 D27 -3.12528 -0.00002 -0.00123 -0.00016 -0.00138 -3.12666 D28 0.01307 -0.00001 0.00022 -0.00049 -0.00027 0.01280 D29 3.14142 0.00000 0.00029 -0.00030 -0.00000 3.14142 D30 0.94549 0.00002 0.00213 -0.00012 0.00201 0.94750 D31 3.07294 0.00000 0.00249 -0.00048 0.00200 3.07494 D32 -1.09494 0.00001 0.00204 -0.00013 0.00192 -1.09302 D33 3.06572 0.00001 0.00211 0.00013 0.00224 3.06796 D34 -1.09001 -0.00001 0.00247 -0.00024 0.00223 -1.08778 D35 1.02530 0.00000 0.00202 0.00012 0.00214 1.02744 D36 -1.11241 0.00002 0.00174 0.00030 0.00204 -1.11037 D37 1.01504 0.00000 0.00209 -0.00006 0.00203 1.01707 D38 3.13035 0.00001 0.00164 0.00029 0.00194 3.13229 D39 -1.01164 -0.00003 0.00084 0.00011 0.00095 -1.01069 D40 1.11129 0.00000 0.00115 -0.00021 0.00094 1.11223 D41 -3.10687 -0.00002 0.00134 -0.00044 0.00090 -3.10597 D42 -3.12782 -0.00002 0.00054 0.00058 0.00112 -3.12670 D43 -1.00489 0.00001 0.00086 0.00025 0.00111 -1.00378 D44 1.06013 -0.00001 0.00105 0.00003 0.00107 1.06121 D45 1.05133 0.00000 0.00081 0.00033 0.00114 1.05247 D46 -3.10892 0.00003 0.00112 0.00001 0.00113 -3.10780 D47 -1.04390 0.00001 0.00131 -0.00022 0.00109 -1.04281 D48 -0.02155 0.00001 0.00131 -0.00001 0.00130 -0.02025 D49 -3.13138 0.00001 0.00080 0.00014 0.00094 -3.13043 D50 2.04772 -0.00001 0.00144 -0.00029 0.00115 2.04887 D51 -1.06210 -0.00001 0.00093 -0.00014 0.00079 -1.06131 D52 -2.12384 0.00001 0.00122 -0.00004 0.00119 -2.12266 D53 1.04951 0.00001 0.00071 0.00012 0.00083 1.05034 D54 1.01052 -0.00002 -0.00051 0.00062 0.00011 1.01064 D55 3.10434 -0.00002 -0.00063 0.00069 0.00005 3.10439 D56 -1.08496 -0.00004 -0.00036 0.00039 0.00003 -1.08493 D57 -1.12319 0.00003 -0.00098 0.00162 0.00064 -1.12255 D58 0.97063 0.00004 -0.00110 0.00169 0.00058 0.97121 D59 3.06451 0.00002 -0.00083 0.00139 0.00056 3.06507 D60 3.09186 0.00001 -0.00112 0.00143 0.00031 3.09217 D61 -1.09751 0.00001 -0.00125 0.00150 0.00025 -1.09726 D62 0.99638 -0.00000 -0.00097 0.00120 0.00022 0.99660 D63 2.36431 -0.00001 -0.00540 -0.00062 -0.00602 2.35829 D64 -0.80176 -0.00002 -0.00516 -0.00001 -0.00516 -0.80692 D65 -1.77933 -0.00001 -0.00537 -0.00094 -0.00631 -1.78564 D66 1.33779 -0.00002 -0.00513 -0.00033 -0.00546 1.33233 D67 0.30125 -0.00001 -0.00536 -0.00070 -0.00606 0.29519 D68 -2.86482 -0.00002 -0.00511 -0.00009 -0.00520 -2.87002 D69 -0.01372 0.00005 0.00065 0.00035 0.00099 -0.01272 D70 -3.14100 0.00003 0.00056 0.00013 0.00070 -3.14030 D71 3.10463 0.00001 -0.00014 0.00018 0.00004 3.10467 D72 -0.02265 -0.00001 -0.00022 -0.00004 -0.00026 -0.02291 D73 2.85705 -0.00000 0.00082 0.00022 0.00104 2.85809 D74 -0.28577 -0.00000 0.00077 0.00032 0.00109 -0.28468 D75 -0.29953 0.00001 0.00091 0.00044 0.00135 -0.29818 D76 2.84083 0.00001 0.00086 0.00054 0.00140 2.84223 D77 3.12880 0.00000 -0.00012 0.00013 0.00001 3.12881 D78 -0.03148 0.00001 -0.00002 0.00021 0.00019 -0.03130 D79 -0.01157 -0.00000 -0.00007 0.00003 -0.00004 -0.01161 D80 3.11133 0.00000 0.00003 0.00011 0.00014 3.11147 D81 -3.13223 -0.00000 0.00005 -0.00012 -0.00007 -3.13230 D82 0.00145 -0.00000 -0.00001 -0.00006 -0.00007 0.00138 D83 0.00815 -0.00000 0.00000 -0.00002 -0.00002 0.00813 D84 -3.14136 -0.00000 -0.00006 0.00004 -0.00002 -3.14137 D85 0.00698 0.00000 0.00006 0.00004 0.00010 0.00708 D86 3.13924 0.00000 0.00013 -0.00003 0.00010 3.13934 D87 -3.11612 -0.00000 -0.00004 -0.00004 -0.00008 -3.11619 D88 0.01615 -0.00000 0.00003 -0.00011 -0.00007 0.01607 D89 3.13884 -0.00001 0.00012 -0.00025 -0.00013 3.13871 D90 0.00110 -0.00000 0.00001 -0.00012 -0.00011 0.00099 D91 0.00653 -0.00000 0.00005 -0.00018 -0.00013 0.00640 D92 -3.13121 -0.00000 -0.00006 -0.00005 -0.00011 -3.13132 D93 3.14098 0.00001 -0.00018 0.00026 0.00008 3.14106 D94 0.00295 0.00000 -0.00009 0.00014 0.00006 0.00301 D95 -0.00447 0.00000 -0.00008 0.00014 0.00006 -0.00441 D96 3.14069 0.00000 0.00002 0.00002 0.00004 3.14072 D97 -0.00022 -0.00000 0.00007 -0.00007 0.00000 -0.00022 D98 -3.13385 -0.00000 0.00013 -0.00012 0.00001 -3.13385 D99 3.13779 0.00000 -0.00002 0.00005 0.00003 3.13782 D100 0.00416 0.00000 0.00003 -0.00000 0.00003 0.00419 D101 -3.11088 -0.00000 -0.00033 0.00009 -0.00023 -3.11111 D102 0.02579 0.00001 -0.00035 0.00029 -0.00006 0.02574 D103 0.00042 -0.00000 0.00016 -0.00005 0.00011 0.00053 D104 3.13709 0.00001 0.00014 0.00015 0.00028 3.13737 D105 -0.01958 -0.00000 0.00046 -0.00019 0.00027 -0.01931 D106 3.10933 0.00000 0.00017 -0.00002 0.00015 3.10948 D107 -3.13044 -0.00001 -0.00004 -0.00004 -0.00008 -3.13052 D108 -0.00153 0.00000 -0.00033 0.00013 -0.00020 -0.00173 D109 3.14032 0.00000 -0.00012 0.00015 0.00003 3.14035 D110 0.00100 -0.00000 0.00017 -0.00015 0.00002 0.00102 D111 0.00367 -0.00000 -0.00010 -0.00005 -0.00015 0.00352 D112 -3.13565 -0.00001 0.00019 -0.00035 -0.00016 -3.13581 D113 -3.14065 0.00000 -0.00004 -0.00003 -0.00007 -3.14072 D114 0.00041 -0.00000 0.00014 -0.00019 -0.00005 0.00036 D115 -0.00133 0.00000 -0.00033 0.00026 -0.00006 -0.00140 D116 3.13972 0.00000 -0.00014 0.00010 -0.00004 3.13968 D117 0.00023 -0.00000 0.00015 -0.00017 -0.00002 0.00021 D118 3.14063 -0.00000 0.00019 -0.00019 0.00000 3.14063 D119 -3.14081 -0.00000 -0.00003 -0.00001 -0.00004 -3.14086 D120 -0.00041 0.00000 0.00001 -0.00003 -0.00002 -0.00044 D121 3.13028 0.00001 -0.00011 0.00015 0.00004 3.13032 D122 0.00122 0.00000 0.00018 -0.00002 0.00016 0.00137 D123 -0.01015 0.00001 -0.00015 0.00017 0.00002 -0.01013 D124 -3.13921 -0.00000 0.00014 -0.00000 0.00013 -3.13908 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.023156 0.000006 NO RMS Displacement 0.004790 0.000004 NO Predicted change in Energy=-1.173932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966276 7.937833 6.661876 2 9 0 -2.009737 10.806890 2.891480 3 9 0 2.347957 9.526458 -0.058988 4 8 0 1.106016 8.408396 4.440960 5 7 0 1.136875 11.167896 5.058382 6 7 0 2.185326 10.897207 5.861343 7 7 0 2.704640 12.553524 4.415776 8 7 0 -0.483408 7.357695 6.490815 9 7 0 3.714403 4.232497 12.041458 10 6 0 3.098306 11.752289 5.441066 11 6 0 1.465079 12.151614 4.201524 12 6 0 -0.084976 10.391846 5.138493 13 6 0 -0.045088 9.172024 4.182648 14 6 0 -1.331476 8.309126 4.366138 15 6 0 -1.307730 7.081633 3.445236 16 6 0 -1.464496 7.859678 5.798123 17 6 0 -2.197280 7.246944 8.032791 18 6 0 -0.877057 7.010686 7.768453 19 6 0 2.940293 4.705615 11.321969 20 6 0 0.107393 6.424693 8.696228 21 6 0 -0.143699 6.372317 10.073616 22 6 0 0.779623 5.806390 10.938359 23 6 0 1.977225 5.290738 10.428422 24 6 0 2.244504 5.345436 9.056195 25 6 0 1.311554 5.910359 8.199443 26 6 0 0.060810 9.664440 2.744118 27 6 0 1.173913 9.351480 1.964973 28 6 0 1.264552 9.841134 0.671026 29 6 0 0.286443 10.641733 0.103697 30 6 0 -0.829006 10.959994 0.872018 31 6 0 -0.919456 10.469466 2.163766 32 1 0 4.078748 11.804051 5.892775 33 1 0 0.777693 12.536820 3.460719 34 1 0 0.972791 7.973475 5.302799 35 1 0 -2.195822 8.931346 4.120339 36 1 0 -2.754451 7.037904 8.933911 37 1 0 -1.058822 6.791331 10.477992 38 1 0 0.584017 5.768897 12.003940 39 1 0 3.174648 4.944608 8.669425 40 1 0 1.507783 5.950110 7.134276 41 1 0 1.963343 8.733170 2.372182 42 1 0 0.399862 11.003568 -0.911059 43 1 0 -1.627481 11.582380 0.485667 44 1 0 -0.932336 11.038292 4.904332 45 1 0 -0.170359 10.051402 6.171966 46 1 0 -0.419252 6.480958 3.650989 47 1 0 -2.195175 6.467278 3.610967 48 1 0 -1.289772 7.389389 2.397338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833461 0.000000 3 F 8.714058 5.416110 0.000000 4 O 4.662345 4.226295 4.800209 0.000000 5 N 5.462632 3.837572 5.508948 2.827897 0.000000 6 N 5.994810 5.140700 6.079122 3.062120 1.348061 7 N 7.649108 5.253528 5.414228 4.442783 2.188788 8 N 2.555476 5.213621 7.457887 2.798597 4.381188 9 N 9.343495 12.637663 13.278328 9.055904 10.173828 10 C 7.267710 5.786733 5.980630 4.018838 2.082108 11 C 6.591372 3.949537 5.081622 3.768015 1.345222 12 C 4.079800 2.987647 5.803608 2.416420 1.449687 13 C 4.025313 2.863520 4.883007 1.405308 2.479405 14 C 2.842683 2.978839 5.882334 2.440659 3.839860 15 C 3.718955 3.831057 5.623237 2.928811 5.027512 16 C 1.734220 4.175155 7.184616 2.958127 4.273015 17 C 1.717001 6.256315 9.556790 5.016173 5.944541 18 C 2.539478 6.283231 8.831684 4.118056 5.355633 19 C 8.188483 11.523953 12.374069 8.026422 9.178558 20 C 3.984423 7.575025 9.554835 4.799962 6.065619 21 C 4.696569 8.644687 10.900762 6.118351 7.056205 22 C 6.071501 9.876122 11.714957 7.006651 7.965394 23 C 6.755160 10.155259 11.316560 6.806504 8.005280 24 C 6.293291 9.269831 10.028869 5.654934 7.149154 25 C 4.977409 7.948677 9.074800 4.517592 6.126865 26 C 5.243401 2.369403 3.620425 2.355711 2.962113 27 C 6.418758 3.621085 2.346362 2.650382 3.587467 28 C 7.577120 4.072354 1.343766 4.036120 4.585356 29 C 7.803907 3.615446 2.349498 4.946851 5.054600 30 C 6.871960 2.344310 3.607615 4.795029 4.629639 31 C 5.552624 1.353564 4.062743 3.679151 3.618716 32 H 8.072888 6.860885 6.603525 4.740820 3.123382 33 H 6.739094 3.329633 4.890434 4.255884 2.134359 34 H 4.167086 4.768456 5.749052 0.974511 3.207957 35 H 2.835503 2.249975 6.202165 3.358334 4.121766 36 H 2.452935 7.160366 10.634834 6.080137 6.871607 37 H 4.417645 8.636209 11.406796 6.614165 7.303942 38 H 6.771006 10.730604 12.757154 8.027335 8.814512 39 H 7.120435 9.727736 9.892520 5.844398 7.478065 40 H 4.918476 7.345922 8.077079 3.668588 5.627806 41 H 6.582946 4.511690 2.586082 2.262814 3.718415 42 H 8.836230 4.506012 2.589006 5.989798 6.017011 43 H 7.295248 2.556450 4.508610 5.761121 5.359401 44 H 4.103501 2.294758 6.138445 3.359456 2.078981 45 H 3.538974 3.836100 6.741087 2.706471 2.048289 46 H 4.204196 4.671208 5.540437 2.581766 5.135141 47 H 3.473496 4.402758 6.592965 3.918505 5.940822 48 H 4.614948 3.527298 4.881974 3.309768 5.219855 6 7 8 9 10 6 N 0.000000 7 N 2.258924 0.000000 8 N 4.477334 6.439415 0.000000 9 N 9.216847 11.331820 7.628769 0.000000 10 C 1.319595 1.359474 5.765684 10.024572 0.000000 11 C 2.201656 1.320586 5.658543 11.368221 2.088865 12 C 2.435605 3.602378 3.345683 10.001190 3.475003 13 C 3.281618 4.364618 2.968425 10.014669 4.257031 14 C 4.615376 5.857270 2.477639 10.049395 5.712601 15 C 5.709433 6.854389 3.167218 10.355406 6.723952 16 C 4.748872 6.428434 1.301670 8.885757 6.008251 17 C 6.103019 8.079072 2.308097 7.752696 7.420135 18 C 5.302858 7.402165 1.381207 6.859914 6.610828 19 C 8.290008 10.456611 6.488089 1.157908 9.179630 20 C 5.688388 7.913945 2.466452 5.385797 6.922783 21 C 6.606227 8.850509 3.731332 4.830753 7.804820 22 C 7.325879 9.579853 4.876724 3.508119 8.423196 23 C 7.234225 9.456696 5.082497 2.596064 8.239065 24 C 6.405681 8.584972 4.251102 3.508708 7.405803 25 C 5.576634 7.771002 2.869857 4.832182 6.702931 26 C 3.968675 4.258061 4.433394 11.370809 4.567169 27 C 4.312068 4.313079 5.215854 11.584198 4.642241 28 C 5.376105 4.842939 6.564509 12.912990 5.456047 29 C 6.068073 5.300627 7.223078 13.976386 6.134119 30 C 5.829537 5.252068 6.683328 13.807903 6.076818 31 C 4.847135 4.748570 5.347580 12.567468 5.341231 32 H 2.099619 2.152071 6.398515 9.760506 1.080734 33 H 3.229978 2.150706 6.131492 12.296956 3.150001 34 H 3.214098 4.976239 1.977645 8.180519 4.337784 35 H 5.107853 6.100982 3.320828 10.943220 6.142462 36 H 6.981139 8.979827 3.350914 7.705402 8.287350 37 H 6.978263 9.171530 4.068101 5.636997 8.201429 38 H 8.160591 10.397521 5.835942 3.487297 9.230057 39 H 6.655638 8.729836 4.893945 3.488416 7.534763 40 H 5.152979 7.240703 2.521939 5.647991 6.249961 41 H 4.111761 4.395555 4.984140 10.808199 4.452109 42 H 7.004615 6.007457 8.298210 14.986704 6.942023 43 H 6.626074 5.929262 7.430926 14.700096 6.849665 44 H 3.264290 3.970165 4.033021 10.901816 4.128432 45 H 2.522127 4.196479 2.730517 9.132468 3.756515 46 H 5.583257 6.871656 2.972776 9.619910 6.585175 47 H 6.623990 7.854826 3.466484 10.535205 7.700750 48 H 6.031619 6.833572 4.172264 11.314451 6.895971 11 12 13 14 15 11 C 0.000000 12 C 2.525344 0.000000 13 C 3.340496 1.550225 0.000000 14 C 4.755263 2.547159 1.559826 0.000000 15 C 5.827963 3.914046 2.551035 1.534719 0.000000 16 C 5.436198 2.958050 2.519272 1.506745 2.483145 17 C 7.221306 4.767515 4.812636 3.914357 4.675927 18 C 6.681146 4.356182 4.268671 3.669903 4.345195 19 C 10.407684 8.928654 8.934832 8.922830 9.259271 20 C 7.405626 5.332241 5.286160 4.936711 5.477871 21 C 8.394635 6.365179 6.523158 6.143073 6.767091 22 C 9.279906 7.443949 7.592580 7.342650 7.882270 23 C 9.279448 7.632649 7.626521 7.537205 7.922318 24 C 8.396392 6.800083 6.605791 6.600585 6.864082 25 C 7.413514 5.603877 5.349167 5.237740 5.552929 26 C 3.206562 2.506672 1.524158 2.531064 3.005888 27 C 3.595510 3.569089 2.536976 3.623405 3.674497 28 C 4.224091 4.699231 3.807145 4.768675 4.682704 29 C 4.523396 5.054658 4.348310 5.121242 5.136300 30 C 4.215258 4.367972 3.843388 4.414572 4.678921 31 C 3.559226 3.090531 2.554165 3.112438 3.642847 32 H 3.132474 4.460926 5.182482 6.619338 7.570061 33 H 1.081515 2.856577 3.538361 4.810590 5.840231 34 H 4.348793 2.644690 1.930631 2.509908 3.073548 35 H 4.876363 2.761407 2.165056 1.093009 2.160071 36 H 8.145548 5.725402 5.871084 4.950295 5.676308 37 H 8.631150 6.513243 6.806373 6.303396 7.043145 38 H 10.118944 8.303829 8.552757 8.273929 8.863036 39 H 8.650185 7.263954 6.954776 7.081201 7.207686 40 H 6.860139 5.123383 4.637267 4.613993 4.776660 41 H 3.909031 3.820902 2.739375 3.874468 3.818237 42 H 5.347075 6.099701 5.431242 6.173035 6.105305 43 H 4.867807 5.044351 4.688438 5.085259 5.396110 44 H 2.735145 1.091211 2.188834 2.810216 4.233797 45 H 3.311825 1.091448 2.178620 2.764911 4.189057 46 H 6.000844 4.197554 2.768483 2.164668 1.092034 47 H 6.786596 4.710468 3.502191 2.169945 1.091996 48 H 5.789911 4.240308 2.813247 2.173437 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.430258 0.000000 18 C 2.224426 1.366997 0.000000 19 C 7.737129 6.608456 5.702017 0.000000 20 C 3.595696 2.535303 1.474211 4.227891 0.000000 21 C 4.715569 3.024423 2.501821 3.721194 1.401067 22 C 5.972779 4.402212 3.774020 2.455067 2.421021 23 C 6.315423 5.195410 4.263870 1.438157 2.789735 24 C 5.540138 4.938879 3.765034 2.455041 2.421077 25 C 4.156037 3.758477 2.487266 3.722145 1.400478 26 C 3.861434 6.238054 5.758988 10.317989 6.776854 27 C 4.886687 7.253442 6.585299 10.595166 7.417098 28 C 6.136856 8.538717 7.935451 11.942539 8.798577 29 C 6.575113 8.975745 8.560766 12.966497 9.573248 30 C 5.855110 8.181417 7.947336 12.748582 9.091978 31 C 4.507395 6.816373 6.586157 11.488791 7.751624 32 H 6.804013 8.045832 7.145244 9.008886 7.250414 33 H 5.689158 7.598493 7.199508 11.305037 8.075763 34 H 2.489712 4.246181 3.229295 7.126036 3.829230 35 H 2.120912 4.259636 4.328603 9.803059 5.703234 36 H 3.488906 1.079887 2.209896 6.600947 2.936439 37 H 4.817375 2.735448 2.724474 4.588620 2.160825 38 H 6.861482 5.068556 4.649315 2.673516 3.405613 39 H 6.185763 5.879087 4.636458 2.673580 3.405792 40 H 3.777062 4.026983 2.685975 4.597567 2.150817 41 H 4.924443 7.180678 6.336763 9.862774 6.983350 42 H 7.640223 10.042401 9.638856 13.991604 10.646671 43 H 6.489010 8.722371 8.631482 13.622771 9.850118 44 H 3.344494 5.075595 4.942454 9.812549 6.061750 45 H 2.572587 3.928876 3.506301 8.048362 4.427422 46 H 2.757461 4.790439 4.176566 8.560509 5.072964 47 H 2.693756 4.490035 4.395158 9.430591 5.582429 48 H 3.437592 5.709833 5.400243 10.234507 6.523705 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.407077 1.400065 0.000000 24 C 2.791619 2.429175 1.399084 0.000000 25 C 2.417372 2.792027 2.407362 1.386924 0.000000 26 C 8.037502 9.085529 9.047124 7.953907 6.739293 27 C 8.738513 9.656334 9.421513 8.214620 7.122421 28 C 10.120502 11.042302 10.789846 9.564657 8.492954 29 C 10.854134 11.874917 11.751248 10.584517 9.432808 30 C 10.304651 11.422720 11.460377 10.389922 9.152703 31 C 8.941709 10.080904 10.174209 9.152700 7.886207 32 H 8.050604 8.503768 8.210465 7.421953 6.907509 33 H 9.087379 10.060506 10.123905 9.229133 8.163976 34 H 5.154702 6.040952 5.871795 4.755190 3.572360 35 H 6.797157 8.068706 8.394061 7.545722 6.169858 36 H 2.925399 4.245482 5.260695 5.279105 4.282896 37 H 1.084686 2.135868 3.387008 3.876091 3.403906 38 H 2.149381 1.084034 2.156831 3.409653 3.876018 39 H 3.875761 3.409820 2.155852 1.084169 2.150506 40 H 3.397848 3.875812 3.392130 2.145265 1.083821 41 H 8.326184 9.129437 8.760909 7.498788 6.507693 42 H 11.933442 12.944635 12.794856 11.608761 10.477272 43 H 11.012499 12.182568 12.305975 11.284755 10.015592 44 H 7.008193 8.167808 8.486194 7.729094 6.495268 45 H 5.362765 6.452991 6.737467 6.024654 4.843033 46 H 6.429454 7.416071 7.286517 6.131987 4.899971 47 H 6.781107 7.935797 8.079039 7.114759 5.801847 48 H 7.827718 8.929576 8.920534 7.810841 6.528312 26 27 28 29 30 26 C 0.000000 27 C 1.394277 0.000000 28 C 2.403731 1.386461 0.000000 29 C 2.824506 2.432428 1.385467 0.000000 30 C 2.444379 2.791693 2.382274 1.391342 0.000000 31 C 1.394918 2.381513 2.719000 2.393272 1.384706 32 H 5.534962 5.466333 6.248151 7.017548 7.071526 33 H 3.045982 3.541277 3.909750 3.886165 3.430632 34 H 3.199675 3.616688 5.002659 5.883990 5.638935 35 H 2.742954 4.022092 4.969875 5.021999 4.066348 36 H 7.289577 8.327711 9.606548 10.010360 9.169746 37 H 8.325932 9.165749 10.529764 11.147256 10.474029 38 H 10.059489 10.675380 12.061558 12.862693 12.363810 39 H 8.190364 8.268805 9.570727 10.685067 10.630788 40 H 5.929879 6.196973 7.548035 8.540026 8.353166 41 H 2.150635 1.082278 2.147050 3.405970 3.873816 42 H 3.907498 3.405894 2.145213 1.083291 2.165959 43 H 3.410193 3.874670 3.380851 2.166523 1.083602 44 H 2.745967 3.990169 4.917355 4.968780 4.034398 45 H 3.457358 4.471660 5.688894 6.114004 5.417453 46 H 3.344762 3.690626 4.796473 5.513015 5.286997 47 H 4.007834 4.730609 5.656488 5.990445 5.436244 48 H 2.668367 3.179069 3.939007 4.280535 3.910002 31 32 33 34 35 31 C 0.000000 32 H 6.377199 0.000000 33 H 2.972601 4.165190 0.000000 34 H 4.434422 4.966724 4.924981 0.000000 35 H 2.796981 7.124899 4.719781 3.515087 0.000000 36 H 7.808822 8.868894 8.524667 5.287022 5.202660 37 H 9.092549 8.517405 9.253407 5.683972 6.803836 38 H 11.008397 9.272678 10.900868 7.065168 8.937548 39 H 9.466221 7.455141 9.514078 5.035512 8.088894 40 H 7.142971 6.513049 7.577123 2.781102 5.629234 41 H 3.371749 5.128335 4.130186 3.185411 4.515969 42 H 3.388276 7.776062 4.648233 6.936984 6.028818 43 H 2.134453 7.864286 3.942937 6.556704 4.534515 44 H 2.799006 5.164723 2.693288 3.630618 2.578811 45 H 4.098974 4.604849 3.798284 2.525870 3.092927 46 H 4.286051 7.320719 6.175949 2.625618 3.062824 47 H 4.442899 8.546923 6.760166 3.894474 2.516165 48 H 3.111038 7.779995 5.648118 3.728546 2.483402 36 37 38 39 40 36 H 0.000000 37 H 2.306543 0.000000 38 H 4.709653 2.464308 0.000000 39 H 6.293334 4.960199 4.302302 0.000000 40 H 4.752749 4.298319 4.959819 2.479144 0.000000 41 H 8.257590 8.866136 10.171539 7.448203 5.534482 42 H 11.072472 12.230338 13.936746 11.670309 9.565163 43 H 9.658941 11.096128 13.090375 11.579911 9.260472 44 H 5.963281 7.008449 8.970523 8.256889 6.067654 45 H 4.836016 5.473508 7.274672 6.595886 4.534622 46 H 5.802811 6.863917 8.443067 6.360911 4.016037 47 H 5.382578 6.967951 8.868689 7.532697 5.137418 48 H 6.707877 8.106046 9.920881 8.077567 5.686512 41 42 43 44 45 41 H 0.000000 42 H 4.287057 0.000000 43 H 4.956910 2.529029 0.000000 44 H 4.484454 5.966132 4.505980 0.000000 45 H 4.552886 7.169450 6.066390 1.778048 0.000000 46 H 3.519171 6.475896 6.124017 4.754305 4.377824 47 H 4.895112 6.910923 6.021132 4.915457 4.848148 48 H 3.519821 5.182918 4.620573 4.441539 4.752601 46 47 48 46 H 0.000000 47 H 1.776426 0.000000 48 H 1.776146 1.772833 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357531 0.0722869 0.0650700 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7991135833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.005436 0.001990 -0.001631 Rot= 1.000000 -0.000053 -0.000043 0.000135 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3261 2996. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1360 732. Error on total polarization charges = 0.01062 SCF Done: E(RM062X) = -1794.88268786 A.U. after 8 cycles NFock= 8 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 -0.000003808 0.000009358 -0.000011867 2 9 0.000031238 -0.000036074 -0.000021152 3 9 0.000075315 -0.000021051 -0.000042365 4 8 0.000029239 -0.000061453 0.000039222 5 7 0.000008348 0.000143723 -0.000042071 6 7 0.000008591 -0.000010018 0.000030927 7 7 0.000074067 0.000050811 -0.000026648 8 7 0.000012922 -0.000024089 -0.000003576 9 7 0.000069323 0.000055145 0.000024185 10 6 -0.000038340 -0.000038686 0.000019125 11 6 -0.000026399 -0.000084716 0.000009393 12 6 -0.000055712 -0.000107126 -0.000013473 13 6 -0.000055950 0.000146469 -0.000073042 14 6 -0.000067774 -0.000071779 -0.000035673 15 6 0.000067154 0.000018729 0.000010102 16 6 0.000008004 0.000040303 -0.000003511 17 6 0.000002017 0.000011698 -0.000033009 18 6 0.000014542 -0.000008911 0.000009968 19 6 -0.000101136 -0.000118342 -0.000018682 20 6 0.000011304 -0.000008118 0.000006425 21 6 -0.000016824 0.000003898 -0.000046171 22 6 0.000070339 -0.000030288 0.000033547 23 6 -0.000004786 0.000080516 -0.000011453 24 6 0.000052717 -0.000022580 0.000038044 25 6 -0.000047973 0.000019319 0.000001726 26 6 -0.000026573 -0.000003908 0.000046076 27 6 0.000015212 0.000015368 -0.000038452 28 6 -0.000081087 0.000021024 0.000099894 29 6 -0.000006591 -0.000009372 -0.000005765 30 6 0.000003520 0.000006885 -0.000029960 31 6 -0.000021704 0.000001424 0.000075882 32 1 -0.000001719 0.000008562 -0.000004114 33 1 -0.000016838 0.000010408 0.000022112 34 1 0.000030100 0.000002829 0.000016173 35 1 -0.000012456 -0.000015583 0.000000149 36 1 0.000005526 0.000001856 -0.000005377 37 1 0.000003440 -0.000011287 -0.000006678 38 1 0.000003381 0.000002067 -0.000013332 39 1 -0.000013527 0.000010147 0.000006113 40 1 -0.000011320 0.000004655 0.000003044 41 1 0.000011662 -0.000005997 -0.000011663 42 1 -0.000005915 0.000006041 -0.000000671 43 1 0.000009640 -0.000000436 -0.000004809 44 1 0.000013161 0.000006652 0.000012253 45 1 0.000021560 0.000008719 -0.000005531 46 1 -0.000020698 -0.000013411 -0.000011019 47 1 -0.000015368 0.000003981 0.000001316 48 1 0.000000174 0.000012634 0.000014388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146469 RMS 0.000038873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141842 RMS 0.000020553 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.12D-07 DEPred=-1.17D-06 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 3.5676D-01 5.3162D-02 Trust test= 6.92D-01 RLast= 1.77D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00288 0.00310 0.00765 0.00983 Eigenvalues --- 0.01078 0.01107 0.01256 0.01562 0.01622 Eigenvalues --- 0.01738 0.01794 0.01866 0.02095 0.02101 Eigenvalues --- 0.02136 0.02155 0.02160 0.02185 0.02186 Eigenvalues --- 0.02203 0.02207 0.02209 0.02216 0.02219 Eigenvalues --- 0.02233 0.02243 0.02254 0.02265 0.02268 Eigenvalues --- 0.02365 0.02452 0.02519 0.02547 0.02616 Eigenvalues --- 0.03054 0.04386 0.04560 0.04869 0.05187 Eigenvalues --- 0.05465 0.05607 0.05663 0.05819 0.05871 Eigenvalues --- 0.07029 0.07903 0.08192 0.09445 0.12686 Eigenvalues --- 0.15642 0.15942 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16026 0.16105 0.16448 0.17319 Eigenvalues --- 0.18620 0.19211 0.20589 0.22028 0.22183 Eigenvalues --- 0.22506 0.22930 0.23406 0.23561 0.23825 Eigenvalues --- 0.24165 0.24504 0.24651 0.24834 0.24986 Eigenvalues --- 0.25004 0.25007 0.25205 0.25417 0.25932 Eigenvalues --- 0.26529 0.28449 0.29033 0.29575 0.30602 Eigenvalues --- 0.31036 0.33013 0.34200 0.34496 0.34545 Eigenvalues --- 0.34614 0.34695 0.34727 0.35034 0.35361 Eigenvalues --- 0.35399 0.35493 0.35529 0.35547 0.35596 Eigenvalues --- 0.35617 0.35748 0.35793 0.36060 0.36775 Eigenvalues --- 0.38098 0.39408 0.39830 0.41912 0.42548 Eigenvalues --- 0.43158 0.43296 0.45126 0.45790 0.46625 Eigenvalues --- 0.46723 0.46911 0.46983 0.47215 0.47468 Eigenvalues --- 0.47787 0.48123 0.49872 0.50844 0.52703 Eigenvalues --- 0.52955 0.53809 0.54204 0.56704 0.60084 Eigenvalues --- 0.64492 0.66105 1.29562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.37850843D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82648 0.62094 -0.07909 -0.17382 -0.20377 RFO-DIIS coefs: -0.11852 0.06057 0.03029 0.03170 0.00522 Iteration 1 RMS(Cart)= 0.00241417 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27720 -0.00002 0.00009 -0.00013 -0.00004 3.27716 R2 3.24466 -0.00000 -0.00008 0.00005 -0.00002 3.24464 R3 2.55786 -0.00005 -0.00000 -0.00003 -0.00003 2.55783 R4 2.53935 0.00009 -0.00008 0.00010 0.00002 2.53937 R5 2.65565 0.00009 -0.00021 0.00024 0.00003 2.65568 R6 1.84156 0.00001 -0.00009 0.00008 -0.00002 1.84154 R7 2.54747 0.00001 0.00023 -0.00026 -0.00003 2.54744 R8 2.54210 -0.00005 -0.00007 0.00009 0.00001 2.54212 R9 2.73951 0.00006 0.00015 -0.00007 0.00008 2.73959 R10 2.49367 -0.00001 0.00002 -0.00004 -0.00001 2.49366 R11 2.56903 0.00002 0.00002 0.00004 0.00006 2.56909 R12 2.49555 0.00006 0.00026 -0.00025 0.00002 2.49556 R13 2.45980 0.00003 0.00003 0.00002 0.00005 2.45985 R14 2.61010 0.00000 0.00010 -0.00008 0.00001 2.61011 R15 2.18813 0.00004 0.00004 -0.00000 0.00004 2.18816 R16 2.04229 -0.00000 0.00010 -0.00010 -0.00000 2.04229 R17 2.04377 -0.00000 0.00001 -0.00002 -0.00001 2.04376 R18 2.92950 -0.00002 0.00035 -0.00029 0.00006 2.92956 R19 2.06209 -0.00001 -0.00009 0.00004 -0.00005 2.06204 R20 2.06254 -0.00001 -0.00005 0.00003 -0.00002 2.06252 R21 2.94764 0.00003 0.00021 -0.00001 0.00020 2.94785 R22 2.88024 -0.00007 0.00026 -0.00029 -0.00003 2.88021 R23 2.90020 -0.00003 -0.00001 -0.00004 -0.00005 2.90015 R24 2.84733 -0.00003 0.00023 -0.00029 -0.00006 2.84728 R25 2.06549 0.00000 -0.00010 0.00004 -0.00005 2.06543 R26 2.06365 -0.00001 0.00001 -0.00003 -0.00001 2.06363 R27 2.06357 0.00001 -0.00010 0.00008 -0.00002 2.06355 R28 2.06415 -0.00001 0.00008 -0.00008 -0.00000 2.06415 R29 2.58325 0.00001 -0.00001 0.00003 0.00002 2.58327 R30 2.04069 -0.00001 0.00006 -0.00006 0.00000 2.04069 R31 2.78586 0.00002 -0.00005 0.00008 0.00004 2.78589 R32 2.71772 0.00001 -0.00016 0.00010 -0.00006 2.71766 R33 2.64763 -0.00002 0.00020 -0.00014 0.00005 2.64769 R34 2.64652 -0.00004 0.00026 -0.00021 0.00005 2.64657 R35 2.61887 0.00005 -0.00014 0.00015 0.00001 2.61888 R36 2.04976 -0.00001 -0.00001 -0.00001 -0.00002 2.04974 R37 2.64574 -0.00005 0.00027 -0.00022 0.00005 2.64579 R38 2.04853 -0.00001 0.00004 -0.00005 -0.00001 2.04852 R39 2.64389 -0.00002 0.00015 -0.00012 0.00003 2.64391 R40 2.62091 0.00005 -0.00015 0.00016 0.00001 2.62091 R41 2.04878 -0.00002 0.00007 -0.00007 -0.00000 2.04878 R42 2.04812 -0.00001 -0.00000 -0.00001 -0.00002 2.04811 R43 2.63480 0.00002 0.00004 -0.00002 0.00002 2.63482 R44 2.63601 -0.00004 0.00001 -0.00004 -0.00004 2.63598 R45 2.62003 -0.00004 0.00011 -0.00012 -0.00001 2.62003 R46 2.04521 0.00001 -0.00001 0.00003 0.00002 2.04523 R47 2.61815 0.00000 0.00008 -0.00004 0.00004 2.61819 R48 2.62926 -0.00001 -0.00004 0.00001 -0.00003 2.62923 R49 2.04712 0.00000 0.00003 -0.00001 0.00002 2.04714 R50 2.61671 0.00003 -0.00002 0.00004 0.00002 2.61674 R51 2.04771 -0.00001 0.00000 -0.00001 -0.00001 2.04770 A1 1.56249 -0.00002 0.00024 -0.00025 -0.00001 1.56248 A2 1.86825 0.00004 -0.00073 0.00091 0.00018 1.86843 A3 1.91398 0.00001 -0.00050 0.00053 0.00003 1.91401 A4 2.11193 -0.00005 0.00040 -0.00050 -0.00010 2.11183 A5 2.25531 0.00004 0.00013 -0.00006 0.00007 2.25538 A6 1.79084 -0.00001 0.00100 -0.00102 -0.00002 1.79082 A7 1.78728 -0.00004 0.00077 -0.00081 -0.00004 1.78723 A8 1.95447 -0.00001 -0.00008 0.00001 -0.00007 1.95440 A9 2.00618 0.00002 -0.00111 0.00114 0.00003 2.00621 A10 2.12419 -0.00000 0.00055 -0.00057 -0.00002 2.12417 A11 2.15279 -0.00002 0.00056 -0.00058 -0.00001 2.15278 A12 1.92647 0.00001 -0.00016 0.00016 0.00000 1.92647 A13 2.14325 -0.00002 -0.00016 0.00006 -0.00010 2.14315 A14 2.21344 0.00000 0.00032 -0.00023 0.00009 2.21353 A15 1.94493 -0.00002 -0.00006 -0.00007 -0.00013 1.94480 A16 1.90234 -0.00000 0.00029 -0.00021 0.00009 1.90242 A17 1.86005 -0.00001 0.00021 -0.00022 -0.00002 1.86004 A18 1.93245 0.00002 0.00003 0.00015 0.00017 1.93262 A19 1.91815 0.00001 -0.00012 0.00008 -0.00004 1.91811 A20 1.90416 -0.00000 -0.00035 0.00027 -0.00008 1.90408 A21 1.91274 -0.00002 0.00013 -0.00023 -0.00011 1.91263 A22 1.93189 -0.00000 -0.00000 0.00001 0.00001 1.93189 A23 1.86725 0.00002 0.00001 0.00007 0.00008 1.86733 A24 1.91936 0.00003 0.00007 0.00003 0.00010 1.91946 A25 1.90659 -0.00000 0.00004 -0.00006 -0.00001 1.90657 A26 1.92522 -0.00002 -0.00025 0.00018 -0.00007 1.92515 A27 1.93811 0.00001 -0.00030 0.00025 -0.00005 1.93806 A28 1.92796 -0.00004 0.00025 -0.00051 -0.00026 1.92770 A29 1.88682 0.00001 -0.00009 0.00019 0.00010 1.88692 A30 1.91035 0.00003 0.00036 -0.00011 0.00025 1.91060 A31 1.90986 -0.00002 -0.00022 0.00017 -0.00005 1.90981 A32 1.88990 0.00001 -0.00001 0.00002 0.00001 1.88991 A33 1.91715 0.00004 -0.00014 0.00029 0.00015 1.91730 A34 1.92445 -0.00002 -0.00003 -0.00008 -0.00010 1.92435 A35 1.92896 -0.00003 0.00009 -0.00017 -0.00008 1.92888 A36 1.89985 -0.00001 0.00002 -0.00003 -0.00001 1.89984 A37 1.89901 0.00000 0.00003 0.00002 0.00005 1.89906 A38 1.89386 0.00001 0.00003 -0.00003 -0.00000 1.89386 A39 1.98780 0.00002 -0.00016 0.00020 0.00005 1.98785 A40 2.13691 -0.00002 0.00023 -0.00008 0.00015 2.13706 A41 2.15825 0.00000 -0.00006 -0.00013 -0.00019 2.15806 A42 1.92591 0.00003 -0.00028 0.00028 0.00001 1.92592 A43 2.10956 -0.00001 0.00013 -0.00014 -0.00001 2.10954 A44 2.24747 -0.00002 0.00015 -0.00015 -0.00000 2.24747 A45 1.99402 -0.00002 0.00027 -0.00025 0.00002 1.99404 A46 2.08483 0.00001 -0.00013 0.00012 -0.00001 2.08482 A47 2.20425 0.00001 -0.00014 0.00013 -0.00001 2.20424 A48 2.11050 0.00002 -0.00009 0.00012 0.00003 2.11053 A49 2.09084 -0.00000 -0.00010 0.00005 -0.00005 2.09079 A50 2.08185 -0.00002 0.00018 -0.00017 0.00002 2.08186 A51 2.10517 0.00001 -0.00012 0.00010 -0.00001 2.10515 A52 2.09817 -0.00001 0.00017 -0.00014 0.00003 2.09820 A53 2.07971 -0.00000 -0.00005 0.00003 -0.00002 2.07969 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-0.00001 -0.00009 0.00042 0.00033 -3.12636 D43 -1.00378 0.00001 0.00034 0.00010 0.00044 -1.00334 D44 1.06121 -0.00000 0.00042 -0.00006 0.00036 1.06157 D45 1.05247 -0.00001 -0.00003 0.00036 0.00033 1.05280 D46 -3.10780 0.00001 0.00040 0.00004 0.00044 -3.10736 D47 -1.04281 -0.00000 0.00048 -0.00012 0.00036 -1.04245 D48 -0.02025 -0.00001 0.00012 -0.00029 -0.00017 -0.02042 D49 -3.13043 -0.00001 -0.00053 0.00019 -0.00034 -3.13077 D50 2.04887 -0.00002 0.00030 -0.00056 -0.00026 2.04861 D51 -1.06131 -0.00002 -0.00034 -0.00008 -0.00043 -1.06174 D52 -2.12266 -0.00000 0.00026 -0.00045 -0.00019 -2.12285 D53 1.05034 -0.00000 -0.00039 0.00003 -0.00036 1.04999 D54 1.01064 -0.00000 0.00031 0.00032 0.00062 1.01126 D55 3.10439 0.00000 0.00023 0.00041 0.00064 3.10504 D56 -1.08493 -0.00001 0.00030 0.00022 0.00052 -1.08441 D57 -1.12255 0.00002 -0.00006 0.00087 0.00081 -1.12174 D58 0.97121 0.00002 -0.00014 0.00097 0.00083 0.97204 D59 3.06507 0.00001 -0.00006 0.00077 0.00071 3.06578 D60 3.09217 0.00000 -0.00013 0.00081 0.00068 3.09285 D61 -1.09726 0.00001 -0.00021 0.00091 0.00070 -1.09656 D62 0.99660 -0.00001 -0.00014 0.00072 0.00058 0.99718 D63 2.35829 -0.00002 -0.00320 0.00009 -0.00312 2.35518 D64 -0.80692 -0.00002 -0.00236 -0.00043 -0.00279 -0.80971 D65 -1.78564 -0.00001 -0.00317 -0.00001 -0.00318 -1.78882 D66 1.33233 -0.00001 -0.00232 -0.00053 -0.00286 1.32947 D67 0.29519 -0.00001 -0.00324 0.00014 -0.00309 0.29210 D68 -2.87002 -0.00001 -0.00239 -0.00038 -0.00277 -2.87279 D69 -0.01272 0.00000 -0.00026 0.00064 0.00038 -0.01234 D70 -3.14030 0.00000 -0.00000 0.00032 0.00031 -3.13999 D71 3.10467 0.00000 -0.00024 0.00027 0.00003 3.10470 D72 -0.02291 0.00000 0.00001 -0.00006 -0.00004 -0.02295 D73 2.85809 0.00001 0.00052 0.00008 0.00060 2.85869 D74 -0.28468 0.00001 0.00046 0.00015 0.00062 -0.28407 D75 -0.29818 0.00001 0.00025 0.00042 0.00067 -0.29751 D76 2.84223 0.00001 0.00020 0.00049 0.00069 2.84292 D77 3.12881 0.00000 -0.00012 0.00017 0.00006 3.12887 D78 -0.03130 0.00000 0.00007 0.00007 0.00014 -0.03115 D79 -0.01161 0.00000 -0.00006 0.00010 0.00004 -0.01157 D80 3.11147 0.00000 0.00013 -0.00000 0.00012 3.11159 D81 -3.13230 -0.00000 0.00005 -0.00011 -0.00006 -3.13236 D82 0.00138 -0.00000 -0.00003 -0.00002 -0.00005 0.00133 D83 0.00813 -0.00000 -0.00000 -0.00004 -0.00005 0.00809 D84 -3.14137 -0.00000 -0.00008 0.00005 -0.00003 -3.14141 D85 0.00708 -0.00000 0.00007 -0.00009 -0.00002 0.00706 D86 3.13934 -0.00000 0.00016 -0.00013 0.00004 3.13938 D87 -3.11619 -0.00000 -0.00012 0.00002 -0.00011 -3.11630 D88 0.01607 -0.00000 -0.00003 -0.00002 -0.00005 0.01602 D89 3.13871 0.00001 0.00012 -0.00004 0.00008 3.13879 D90 0.00099 0.00000 -0.00000 0.00001 0.00001 0.00100 D91 0.00640 0.00000 0.00002 0.00000 0.00003 0.00642 D92 -3.13132 0.00000 -0.00010 0.00005 -0.00005 -3.13137 D93 3.14106 -0.00001 -0.00019 0.00010 -0.00009 3.14097 D94 0.00301 -0.00000 -0.00005 -0.00001 -0.00006 0.00295 D95 -0.00441 -0.00000 -0.00007 0.00005 -0.00002 -0.00443 D96 3.14072 -0.00000 0.00007 -0.00005 0.00001 3.14073 D97 -0.00022 0.00000 0.00007 -0.00003 0.00004 -0.00018 D98 -3.13385 0.00000 0.00014 -0.00012 0.00003 -3.13382 D99 3.13782 -0.00000 -0.00006 0.00007 0.00001 3.13783 D100 0.00419 -0.00000 0.00001 -0.00002 -0.00001 0.00419 D101 -3.11111 0.00000 -0.00020 0.00012 -0.00007 -3.11118 D102 0.02574 0.00000 -0.00020 0.00020 0.00001 0.02574 D103 0.00053 0.00000 0.00042 -0.00034 0.00009 0.00061 D104 3.13737 0.00000 0.00042 -0.00026 0.00016 3.13754 D105 -0.01931 -0.00001 0.00043 -0.00047 -0.00003 -0.01935 D106 3.10948 0.00000 0.00001 0.00006 0.00007 3.10954 D107 -3.13052 -0.00001 -0.00019 -0.00000 -0.00020 -3.13072 D108 -0.00173 0.00000 -0.00062 0.00053 -0.00009 -0.00183 D109 3.14035 -0.00000 -0.00021 0.00020 -0.00001 3.14034 D110 0.00102 -0.00000 0.00007 -0.00012 -0.00005 0.00097 D111 0.00352 -0.00000 -0.00021 0.00012 -0.00009 0.00343 D112 -3.13581 -0.00000 0.00007 -0.00020 -0.00013 -3.13594 D113 -3.14072 0.00000 -0.00011 0.00008 -0.00003 -3.14075 D114 0.00036 -0.00000 0.00015 -0.00019 -0.00004 0.00032 D115 -0.00140 0.00000 -0.00039 0.00041 0.00002 -0.00138 D116 3.13968 0.00000 -0.00014 0.00014 0.00001 3.13968 D117 0.00021 -0.00000 0.00020 -0.00022 -0.00002 0.00019 D118 3.14063 0.00000 0.00022 -0.00022 -0.00000 3.14063 D119 -3.14086 0.00000 -0.00006 0.00005 -0.00001 -3.14087 D120 -0.00044 0.00000 -0.00004 0.00005 0.00001 -0.00043 D121 3.13032 0.00001 -0.00011 0.00028 0.00016 3.13048 D122 0.00137 -0.00000 0.00031 -0.00025 0.00006 0.00143 D123 -0.01013 0.00001 -0.00013 0.00027 0.00014 -0.00999 D124 -3.13908 -0.00000 0.00029 -0.00025 0.00004 -3.13904 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.011681 0.000006 NO RMS Displacement 0.002415 0.000004 NO Predicted change in Energy=-5.324413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964827 7.942044 6.663307 2 9 0 -2.010325 10.804843 2.890767 3 9 0 2.349366 9.527530 -0.058105 4 8 0 1.106862 8.409504 4.441938 5 7 0 1.135689 11.169664 5.057545 6 7 0 2.184605 10.900318 5.860325 7 7 0 2.702014 12.556370 4.413703 8 7 0 -0.483243 7.356658 6.490816 9 7 0 3.713749 4.228799 12.040198 10 6 0 3.096718 11.755921 5.439249 11 6 0 1.462709 12.153288 4.200116 12 6 0 -0.085420 10.392461 5.138505 13 6 0 -0.044631 9.172364 4.182996 14 6 0 -1.330650 8.308680 4.366290 15 6 0 -1.305589 7.080773 3.446018 16 6 0 -1.463856 7.860200 5.798530 17 6 0 -2.196100 7.251094 8.034328 18 6 0 -0.876633 7.011605 7.769069 19 6 0 2.938622 4.701095 11.321233 20 6 0 0.107282 6.424194 8.696547 21 6 0 -0.143078 6.372870 10.074137 22 6 0 0.779765 5.805663 10.938559 23 6 0 1.976124 5.287632 10.428051 24 6 0 2.242705 5.341222 9.055631 25 6 0 1.310215 5.907441 8.199227 26 6 0 0.061344 9.664446 2.744372 27 6 0 1.174919 9.352196 1.965596 28 6 0 1.265487 9.841513 0.671520 29 6 0 0.286775 10.641059 0.103694 30 6 0 -0.829156 10.958574 0.871595 31 6 0 -0.919492 10.468351 2.163479 32 1 0 4.077277 11.808721 5.890579 33 1 0 0.774617 12.537528 3.459468 34 1 0 0.973559 7.974306 5.303617 35 1 0 -2.195309 8.930113 4.119733 36 1 0 -2.752981 7.044085 8.936100 37 1 0 -1.057223 6.793614 10.478898 38 1 0 0.584710 5.768962 12.004265 39 1 0 3.171868 4.938546 8.668430 40 1 0 1.505819 5.946364 7.133923 41 1 0 1.964752 8.734626 2.373172 42 1 0 0.400138 11.002675 -0.911157 43 1 0 -1.628072 11.580116 0.484814 44 1 0 -0.933558 11.037977 4.904715 45 1 0 -0.169912 10.052203 6.172100 46 1 0 -0.417194 6.480361 3.652859 47 1 0 -2.193055 6.466324 3.611193 48 1 0 -1.286749 7.388118 2.398015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831019 0.000000 3 F 8.713885 5.416113 0.000000 4 O 4.661721 4.226184 4.800436 0.000000 5 N 5.459875 3.837373 5.508129 2.828123 0.000000 6 N 5.992729 5.140509 6.077788 3.062271 1.348045 7 N 7.646293 5.252935 5.412513 4.443174 2.188803 8 N 2.555521 5.213666 7.458199 2.799075 4.383402 9 N 9.343582 12.638096 13.278065 9.055811 10.177398 10 C 7.265418 5.786295 5.978726 4.019038 2.082073 11 C 6.588244 3.949009 5.080670 3.768424 1.345230 12 C 4.076830 2.987917 5.803537 2.416373 1.449727 13 C 4.024074 2.863354 4.883063 1.405326 2.479355 14 C 2.842753 2.978247 5.882464 2.440768 3.840038 15 C 3.720995 3.830620 5.623539 2.928703 5.027513 16 C 1.734200 4.174282 7.184764 2.958153 4.273083 17 C 1.716989 6.254588 9.556720 5.015650 5.942832 18 C 2.539485 6.282655 8.831852 4.118031 5.356422 19 C 8.188452 11.524781 12.374613 8.026976 9.182959 20 C 3.984443 7.575053 9.555185 4.800241 6.067902 21 C 4.696630 8.644640 10.900756 6.118161 7.057667 22 C 6.071563 9.876405 11.715058 7.006645 7.967780 23 C 6.755161 10.155888 11.317046 6.807000 8.009180 24 C 6.293320 9.270651 10.029793 5.656029 7.154083 25 C 4.977413 7.949232 9.075705 4.518727 6.131200 26 C 5.242368 2.369336 3.620452 2.355783 2.961531 27 C 6.418294 3.621036 2.346367 2.650579 3.586763 28 C 7.576611 4.072346 1.343776 4.036318 4.584544 29 C 7.802956 3.615422 2.349554 4.946993 5.053783 30 C 6.870550 2.344323 3.607663 4.795129 4.628968 31 C 5.551042 1.353547 4.062760 3.679176 3.618180 32 H 8.070906 6.860433 6.601238 4.740949 3.123344 33 H 6.735465 3.328892 4.890117 4.256314 2.134309 34 H 4.166615 4.768370 5.749209 0.974503 3.208917 35 H 2.835173 2.249264 6.202041 3.358450 4.121970 36 H 2.452916 7.158274 10.634715 6.079494 6.869159 37 H 4.417758 8.635861 11.406471 6.613566 7.304091 38 H 6.771066 10.730804 12.757022 8.027073 8.816353 39 H 7.120431 9.728821 9.893822 5.845942 7.484072 40 H 4.918424 7.346595 8.078465 3.670560 5.633045 41 H 6.582871 4.511645 2.586065 2.263067 3.717877 42 H 8.835323 4.506006 2.589061 5.989959 6.016172 43 H 7.293576 2.556516 4.508646 5.761204 5.358799 44 H 4.099207 2.295597 6.139106 3.359516 2.079059 45 H 3.536326 3.836761 6.740735 2.705933 2.048303 46 H 4.205918 4.671188 5.541692 2.582051 5.135577 47 H 3.476892 4.401721 6.593051 3.918615 5.940865 48 H 4.616870 3.527092 4.881695 3.309112 5.219329 6 7 8 9 10 6 N 0.000000 7 N 2.258967 0.000000 8 N 4.480229 6.441836 0.000000 9 N 9.221620 11.337348 7.628491 0.000000 10 C 1.319588 1.359505 5.768485 10.030494 0.000000 11 C 2.201673 1.320594 5.660538 11.372405 2.088860 12 C 2.435561 3.602447 3.347104 10.002888 3.474978 13 C 3.281578 4.364491 2.969040 10.014982 4.256879 14 C 4.615814 5.857260 2.477510 10.048893 5.712819 15 C 5.709575 6.854156 3.165938 10.353137 6.723859 16 C 4.749463 6.428547 1.301698 8.885555 6.008707 17 C 6.101942 8.077524 2.308128 7.752908 7.419018 18 C 5.304391 7.403351 1.381213 6.859894 6.612421 19 C 8.295808 10.463044 6.487997 1.157927 9.186583 20 C 5.691670 7.917004 2.466466 5.385756 6.926329 21 C 6.608487 8.852724 3.731452 4.830895 7.807413 22 C 7.329225 9.583362 4.876802 3.508329 8.427114 23 C 7.239463 9.462232 5.082438 2.596052 8.245159 24 C 6.412246 8.591671 4.251006 3.508432 7.413226 25 C 5.582458 7.776602 2.869737 4.831963 6.709232 26 C 3.967969 4.257115 4.433768 11.370958 4.566194 27 C 4.311039 4.311841 5.216252 11.584146 4.640848 28 C 5.374899 4.841280 6.564813 12.912915 5.454320 29 C 6.066941 5.298866 7.223264 13.976457 6.132443 30 C 5.828685 5.250585 6.683494 13.808169 6.075501 31 C 4.846512 4.747487 5.347784 12.567756 5.340267 32 H 2.099600 2.152089 6.401522 9.767557 1.080732 33 H 3.229959 2.150762 6.132918 12.300503 3.150014 34 H 3.215292 4.977430 1.978182 8.180403 4.338987 35 H 5.108328 6.100814 3.320989 10.943175 6.142627 36 H 6.979303 8.977434 3.350944 7.705833 8.285429 37 H 6.978945 9.172121 4.068325 5.637207 8.202303 38 H 8.163239 10.400409 5.836045 3.487733 9.233271 39 H 6.663548 8.738118 4.893782 3.488007 7.543863 40 H 5.159890 7.247251 2.521683 5.647700 6.257302 41 H 4.110815 4.394662 4.984623 10.808000 4.450888 42 H 7.003411 6.005559 8.298373 14.986760 6.940215 43 H 6.625312 5.927807 7.431036 14.700470 6.848429 44 H 3.264212 3.970389 4.033684 10.903095 4.128474 45 H 2.521954 4.196518 2.732346 9.133971 3.756407 46 H 5.583752 6.872134 2.970902 9.616739 6.585613 47 H 6.624410 7.854577 3.465312 10.533042 7.700865 48 H 6.031039 6.832573 4.171047 11.311850 6.895041 11 12 13 14 15 11 C 0.000000 12 C 2.525429 0.000000 13 C 3.340401 1.550257 0.000000 14 C 4.755153 2.547362 1.559933 0.000000 15 C 5.827739 3.914153 2.551059 1.534693 0.000000 16 C 5.436020 2.957712 2.519111 1.506715 2.483318 17 C 7.219389 4.765390 4.811742 3.914332 4.677030 18 C 6.681830 4.356153 4.268610 3.669802 4.344832 19 C 10.412676 8.930991 8.935686 8.922589 9.257171 20 C 7.407941 5.333285 5.286554 4.936604 5.476801 21 C 8.396184 6.365602 6.523220 6.143061 6.766426 22 C 9.282531 7.444991 7.592887 7.342593 7.881167 23 C 9.283750 7.634693 7.627274 7.537004 7.920467 24 C 8.401706 6.802871 6.606976 6.600348 6.861792 25 C 7.418002 5.606355 5.350275 5.237511 5.550869 26 C 3.205831 2.506674 1.524143 2.531079 3.006023 27 C 3.594720 3.569027 2.537026 3.623552 3.674769 28 C 4.223054 4.699196 3.807182 4.768734 4.682943 29 C 4.522205 5.054667 4.348287 5.121111 5.136378 30 C 4.214147 4.368082 3.843358 4.414332 4.678886 31 C 3.558340 3.090665 2.554097 3.112170 3.642754 32 H 3.132468 4.460880 5.182310 6.619623 7.569981 33 H 1.081512 2.856596 3.538218 4.810159 5.839829 34 H 4.349813 2.645027 1.930763 2.509933 3.073043 35 H 4.876107 2.761882 2.165203 1.092980 2.159989 36 H 8.142822 5.722694 5.869985 4.950292 5.677789 37 H 8.631296 6.512749 6.806040 6.303504 7.043121 38 H 10.121030 8.304485 8.552863 8.273901 8.862148 39 H 8.656764 7.267426 6.956306 7.080881 7.204884 40 H 6.865493 5.126550 4.638851 4.613663 4.774049 41 H 3.908583 3.820823 2.739470 3.874741 3.818554 42 H 5.345847 6.099716 5.431229 6.172898 6.105389 43 H 4.866717 5.044516 4.688401 5.084940 5.395999 44 H 2.735412 1.091187 2.188969 2.810098 4.233871 45 H 3.311908 1.091436 2.178612 2.765526 4.189353 46 H 6.001302 4.197826 2.768886 2.164748 1.092028 47 H 6.786236 4.710558 3.502190 2.169836 1.091983 48 H 5.789122 4.240230 2.812925 2.173354 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430223 0.000000 18 C 2.224403 1.367008 0.000000 19 C 7.737055 6.608451 5.701973 0.000000 20 C 3.595704 2.535324 1.474230 4.227829 0.000000 21 C 4.715657 3.024400 2.501883 3.721150 1.401095 22 C 5.972844 4.402227 3.774072 2.455031 2.421040 23 C 6.315381 5.195436 4.263859 1.438125 2.789705 24 C 5.540086 4.938994 3.765061 2.454998 2.421116 25 C 4.155970 3.758569 2.487271 3.722083 1.400503 26 C 3.861271 6.237303 5.758901 10.318727 6.777147 27 C 4.886774 7.253131 6.585403 10.595817 7.417462 28 C 6.136868 8.538372 7.935507 11.943185 8.798895 29 C 6.574880 8.975048 8.560633 12.967215 9.573468 30 C 5.854694 8.180384 7.947073 12.749397 9.092160 31 C 4.506925 6.815228 6.585861 11.489593 7.751802 32 H 6.804663 8.045053 7.147186 9.017033 7.254478 33 H 5.688529 7.596110 7.199660 11.309286 8.077448 34 H 2.489770 4.245770 3.229313 7.126507 3.829525 35 H 2.120872 4.259479 4.328653 9.803237 5.703401 36 H 3.488872 1.079889 2.209909 6.600970 2.936452 37 H 4.817551 2.735371 2.724574 4.588567 2.160861 38 H 6.861563 5.068532 4.649362 2.673533 3.405623 39 H 6.185655 5.879204 4.636462 2.673602 3.405823 40 H 3.776905 4.027065 2.685931 4.597519 2.150818 41 H 4.924739 7.180686 6.337033 9.863347 6.983793 42 H 7.639994 10.041738 9.638729 13.992326 10.646887 43 H 6.488476 8.721138 8.631126 13.623642 9.850256 44 H 3.343409 5.072374 4.941603 9.814355 6.062040 45 H 2.572687 3.926773 3.506423 8.050523 4.428557 46 H 2.757420 4.791222 4.175703 8.557526 5.071195 47 H 2.694266 4.492215 4.395252 9.428408 5.581590 48 H 3.437693 5.710842 5.399831 10.232188 6.522574 21 22 23 24 25 21 C 0.000000 22 C 1.385853 0.000000 23 C 2.407076 1.400089 0.000000 24 C 2.791703 2.429262 1.399097 0.000000 25 C 2.417430 2.792074 2.407333 1.386928 0.000000 26 C 8.037518 9.085760 9.047751 7.954909 6.740193 27 C 8.738531 9.656506 9.422089 8.215636 7.123398 28 C 10.120511 11.042468 10.790400 9.565610 8.493839 29 C 10.854121 11.875117 11.751827 10.585420 9.433569 30 C 10.304666 11.422998 11.461022 10.390833 9.153417 31 C 8.941716 10.081179 10.174851 9.153617 7.886935 32 H 8.053696 8.508372 8.217548 7.430461 6.914592 33 H 9.088399 10.062546 10.127475 9.233587 8.167633 34 H 5.154545 6.040956 5.872239 4.756204 3.573490 35 H 6.797505 8.069055 8.394248 7.545807 6.169888 36 H 2.925278 4.245448 5.260749 5.279290 4.283048 37 H 1.084674 2.135851 3.386999 3.876165 3.403963 38 H 2.149366 1.084030 2.156887 3.409743 3.876060 39 H 3.875843 3.409917 2.155906 1.084166 2.150502 40 H 3.397885 3.875849 3.392108 2.145264 1.083812 41 H 8.326206 9.129561 8.761449 7.499848 6.508788 42 H 11.933434 12.944837 12.795432 11.609649 10.478012 43 H 11.012526 12.182889 12.306647 11.285638 10.016234 44 H 7.007925 8.168223 8.487636 7.731221 6.496979 45 H 5.363217 6.454000 6.739416 6.027339 4.845521 46 H 6.428025 7.414132 7.283804 6.128837 4.897106 47 H 6.780913 7.935013 8.077186 7.112224 5.799596 48 H 7.826976 8.928356 8.918512 7.808372 6.526154 26 27 28 29 30 26 C 0.000000 27 C 1.394288 0.000000 28 C 2.403753 1.386458 0.000000 29 C 2.824496 2.432416 1.385488 0.000000 30 C 2.444392 2.791702 2.382306 1.391327 0.000000 31 C 1.394898 2.381495 2.719007 2.393246 1.384718 32 H 5.533918 5.464767 6.246170 7.015652 7.070079 33 H 3.045443 3.540936 3.909233 3.885332 3.429617 34 H 3.199756 3.616836 5.002799 5.884083 5.639011 35 H 2.742872 4.022051 4.969701 5.021618 4.065886 36 H 7.288635 8.327286 9.606090 10.009482 9.168454 37 H 8.325608 9.165430 10.529451 11.146929 10.473737 38 H 10.059538 10.675335 12.061519 12.862725 12.363956 39 H 8.191700 8.270193 9.572040 10.686305 10.632006 40 H 5.931171 6.198451 7.549345 8.541098 8.354107 41 H 2.150655 1.082288 2.147042 3.405968 3.873834 42 H 3.907497 3.405888 2.145225 1.083300 2.165944 43 H 3.410209 3.874674 3.380870 2.166500 1.083597 44 H 2.746543 3.990733 4.918055 4.969564 4.035252 45 H 3.457333 4.471382 5.688685 6.113990 5.417699 46 H 3.345556 3.691763 4.797618 5.513942 5.287677 47 H 4.007702 4.730697 5.656421 5.990035 5.435616 48 H 2.668143 3.178742 3.938761 4.280364 3.909924 31 32 33 34 35 31 C 0.000000 32 H 6.376171 0.000000 33 H 2.971714 4.165215 0.000000 34 H 4.434452 4.967929 4.925794 0.000000 35 H 2.796572 7.125140 4.719095 3.515235 0.000000 36 H 7.807411 8.867321 8.521464 5.286525 5.202450 37 H 9.092241 8.518630 9.253139 5.683454 6.804326 38 H 11.008540 9.276523 10.902435 7.064944 8.937966 39 H 9.467437 7.465623 9.519696 5.036901 8.088872 40 H 7.143935 6.521160 7.581537 2.783141 5.629072 41 H 3.371741 5.126887 4.130196 3.185601 4.516060 42 H 3.388261 7.773974 4.647405 6.937091 6.028408 43 H 2.134485 7.862924 3.941843 6.556768 4.533973 44 H 2.799829 5.164730 2.693558 3.630744 2.579013 45 H 4.099279 4.604696 3.798334 2.525757 3.094113 46 H 4.286563 7.321139 6.176332 2.625084 3.062834 47 H 4.442303 8.547155 6.759409 3.894324 2.515725 48 H 3.110904 7.778978 5.647330 3.727617 2.483454 36 37 38 39 40 36 H 0.000000 37 H 2.306200 0.000000 38 H 4.709539 2.464264 0.000000 39 H 6.293550 4.960270 4.302414 0.000000 40 H 4.752916 4.298357 4.959853 2.479138 0.000000 41 H 8.257539 8.865814 10.171413 7.449673 5.536224 42 H 11.071633 12.230022 13.936783 11.671531 9.566197 43 H 9.657393 11.095864 13.090595 11.581082 9.261268 44 H 5.959324 7.007241 8.970578 8.259730 6.069963 45 H 4.833292 5.473046 7.275284 6.599140 4.537741 46 H 5.803991 6.863132 8.441320 6.357241 4.012598 47 H 5.385346 6.968688 8.868255 7.529419 5.134361 48 H 6.709303 8.105972 9.919882 8.074513 5.683829 41 42 43 44 45 41 H 0.000000 42 H 4.287059 0.000000 43 H 4.956924 2.528993 0.000000 44 H 4.484901 5.966938 4.506860 0.000000 45 H 4.552434 7.169441 6.066793 1.777968 0.000000 46 H 3.520366 6.476850 6.124560 4.754539 4.377874 47 H 4.895432 6.910483 6.020325 4.915236 4.848699 48 H 3.519369 5.182782 4.620572 4.441820 4.752725 46 47 48 46 H 0.000000 47 H 1.776406 0.000000 48 H 1.776170 1.772821 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357973 0.0722626 0.0650706 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7868456021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.002144 0.001012 -0.000838 Rot= 1.000000 -0.000027 -0.000020 0.000053 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2036 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3104 1644. Error on total polarization charges = 0.01062 SCF Done: E(RM062X) = -1794.88268823 A.U. after 8 cycles NFock= 8 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 0.000011653 0.000040841 -0.000005168 2 9 0.000026531 -0.000010641 -0.000015092 3 9 0.000062296 -0.000014880 -0.000038529 4 8 0.000017494 -0.000047159 0.000022104 5 7 -0.000031336 0.000141595 -0.000013807 6 7 0.000029732 -0.000016035 0.000009519 7 7 0.000061667 0.000025756 -0.000008808 8 7 -0.000008638 0.000007744 0.000009678 9 7 -0.000016249 -0.000008120 0.000004421 10 6 -0.000028238 -0.000013552 0.000017919 11 6 -0.000027124 -0.000092705 0.000016395 12 6 -0.000025314 -0.000124840 -0.000037414 13 6 -0.000083287 0.000144244 -0.000062440 14 6 -0.000021779 -0.000056789 -0.000021898 15 6 0.000059010 0.000019896 0.000021002 16 6 0.000017434 -0.000014108 -0.000016365 17 6 -0.000005338 -0.000024329 -0.000037984 18 6 0.000023255 0.000001708 0.000018845 19 6 0.000056092 0.000009962 0.000005665 20 6 0.000020724 -0.000008047 0.000012526 21 6 0.000000521 0.000002557 -0.000068373 22 6 0.000073223 -0.000036760 -0.000002872 23 6 -0.000067432 0.000016235 0.000001082 24 6 0.000025122 -0.000021174 0.000048864 25 6 -0.000062071 0.000033175 0.000014987 26 6 -0.000015705 -0.000025723 0.000030023 27 6 0.000022333 0.000008338 -0.000026829 28 6 -0.000091746 0.000023255 0.000100797 29 6 0.000019936 -0.000010239 -0.000021748 30 6 0.000005530 -0.000000571 -0.000015907 31 6 -0.000029208 0.000002592 0.000068353 32 1 -0.000000441 0.000010959 -0.000004126 33 1 -0.000008942 0.000015110 0.000013310 34 1 0.000018232 -0.000000460 0.000008089 35 1 -0.000010097 -0.000003244 0.000000692 36 1 0.000006181 -0.000000004 -0.000007649 37 1 -0.000002040 -0.000004718 -0.000006921 38 1 0.000007726 -0.000002827 -0.000011253 39 1 -0.000013110 0.000006555 0.000011627 40 1 -0.000011563 0.000007589 -0.000001711 41 1 0.000010005 -0.000000108 -0.000010047 42 1 -0.000006552 0.000004200 0.000004424 43 1 0.000005315 -0.000000637 -0.000004002 44 1 -0.000001855 0.000018257 -0.000012175 45 1 0.000022163 0.000002590 0.000007134 46 1 -0.000016083 -0.000007032 -0.000010328 47 1 -0.000020185 -0.000005821 0.000001849 48 1 0.000002155 0.000007365 0.000012140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144244 RMS 0.000034733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074976 RMS 0.000017129 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.78D-07 DEPred=-5.32D-07 R= 7.11D-01 Trust test= 7.11D-01 RLast= 8.88D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00290 0.00305 0.00744 0.00974 Eigenvalues --- 0.01070 0.01108 0.01256 0.01568 0.01641 Eigenvalues --- 0.01741 0.01794 0.01872 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02197 Eigenvalues --- 0.02207 0.02209 0.02215 0.02216 0.02233 Eigenvalues --- 0.02243 0.02253 0.02262 0.02268 0.02271 Eigenvalues --- 0.02375 0.02457 0.02501 0.02539 0.02995 Eigenvalues --- 0.03642 0.04449 0.04724 0.05031 0.05466 Eigenvalues --- 0.05577 0.05657 0.05685 0.05857 0.06378 Eigenvalues --- 0.07031 0.08022 0.08515 0.09412 0.12694 Eigenvalues --- 0.15678 0.15719 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16024 0.16162 0.16409 0.17222 Eigenvalues --- 0.18600 0.19052 0.20797 0.22022 0.22361 Eigenvalues --- 0.22508 0.22885 0.23419 0.23558 0.23776 Eigenvalues --- 0.24309 0.24551 0.24715 0.24816 0.24970 Eigenvalues --- 0.25006 0.25009 0.25193 0.25568 0.25980 Eigenvalues --- 0.26457 0.28621 0.29021 0.29689 0.30630 Eigenvalues --- 0.31393 0.32969 0.34035 0.34491 0.34563 Eigenvalues --- 0.34599 0.34673 0.34819 0.35057 0.35348 Eigenvalues --- 0.35377 0.35493 0.35533 0.35548 0.35571 Eigenvalues --- 0.35631 0.35721 0.35786 0.36074 0.36523 Eigenvalues --- 0.37812 0.39455 0.39981 0.41914 0.42552 Eigenvalues --- 0.43169 0.43337 0.44790 0.45792 0.46685 Eigenvalues --- 0.46720 0.46917 0.46987 0.47236 0.47544 Eigenvalues --- 0.47741 0.48112 0.50094 0.51529 0.52702 Eigenvalues --- 0.53311 0.53747 0.54395 0.56776 0.60246 Eigenvalues --- 0.64484 0.66608 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.85562653D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29474 -0.05850 0.00674 -0.15209 -0.24712 RFO-DIIS coefs: 0.10111 0.05134 -0.00819 0.00123 0.01075 Iteration 1 RMS(Cart)= 0.00142392 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27716 -0.00002 0.00004 -0.00010 -0.00005 3.27711 R2 3.24464 0.00000 -0.00004 0.00002 -0.00002 3.24462 R3 2.55783 -0.00003 -0.00002 -0.00004 -0.00006 2.55777 R4 2.53937 0.00007 -0.00002 0.00012 0.00009 2.53946 R5 2.65568 0.00006 0.00001 0.00009 0.00010 2.65578 R6 1.84154 0.00001 -0.00006 0.00004 -0.00002 1.84153 R7 2.54744 0.00003 -0.00007 0.00011 0.00004 2.54747 R8 2.54212 -0.00005 0.00008 -0.00014 -0.00006 2.54206 R9 2.73959 0.00004 0.00007 0.00006 0.00012 2.73971 R10 2.49366 -0.00001 -0.00002 -0.00000 -0.00002 2.49364 R11 2.56909 -0.00000 0.00008 -0.00004 0.00004 2.56913 R12 2.49556 0.00005 -0.00005 0.00013 0.00007 2.49564 R13 2.45985 0.00001 0.00002 0.00002 0.00004 2.45989 R14 2.61011 -0.00000 0.00001 0.00000 0.00001 2.61012 R15 2.18816 -0.00001 0.00004 -0.00002 0.00002 2.18818 R16 2.04229 -0.00000 -0.00002 0.00002 0.00000 2.04229 R17 2.04376 0.00000 -0.00001 0.00001 -0.00000 2.04376 R18 2.92956 -0.00005 0.00014 -0.00020 -0.00007 2.92950 R19 2.06204 0.00001 -0.00007 0.00007 -0.00000 2.06204 R20 2.06252 0.00000 -0.00003 0.00002 -0.00001 2.06251 R21 2.94785 -0.00001 0.00013 -0.00001 0.00012 2.94797 R22 2.88021 -0.00007 0.00009 -0.00027 -0.00019 2.88003 R23 2.90015 -0.00003 -0.00002 -0.00009 -0.00011 2.90004 R24 2.84728 -0.00003 -0.00011 0.00003 -0.00008 2.84720 R25 2.06543 0.00001 -0.00008 0.00006 -0.00003 2.06541 R26 2.06363 -0.00001 -0.00000 -0.00003 -0.00004 2.06360 R27 2.06355 0.00002 -0.00005 0.00008 0.00002 2.06357 R28 2.06415 -0.00001 0.00001 -0.00003 -0.00002 2.06413 R29 2.58327 0.00000 0.00004 -0.00003 0.00001 2.58328 R30 2.04069 -0.00001 0.00002 -0.00003 -0.00001 2.04068 R31 2.78589 0.00001 0.00003 0.00001 0.00004 2.78593 R32 2.71766 0.00003 -0.00010 0.00011 0.00001 2.71767 R33 2.64769 -0.00005 0.00011 -0.00014 -0.00003 2.64765 R34 2.64657 -0.00006 0.00011 -0.00017 -0.00006 2.64651 R35 2.61888 0.00005 -0.00003 0.00009 0.00007 2.61895 R36 2.04974 -0.00000 -0.00002 0.00001 -0.00002 2.04972 R37 2.64579 -0.00007 0.00011 -0.00018 -0.00007 2.64572 R38 2.04852 -0.00001 0.00000 -0.00003 -0.00003 2.04849 R39 2.64391 -0.00004 0.00006 -0.00010 -0.00003 2.64388 R40 2.62091 0.00004 -0.00003 0.00010 0.00007 2.62098 R41 2.04878 -0.00002 0.00002 -0.00005 -0.00004 2.04874 R42 2.04811 -0.00000 -0.00002 0.00001 -0.00001 2.04810 R43 2.63482 0.00001 0.00003 0.00000 0.00003 2.63485 R44 2.63598 -0.00002 -0.00001 -0.00004 -0.00005 2.63592 R45 2.62003 -0.00005 0.00002 -0.00010 -0.00007 2.61996 R46 2.04523 0.00000 0.00002 0.00000 0.00002 2.04525 R47 2.61819 -0.00001 0.00006 -0.00005 0.00001 2.61820 R48 2.62923 -0.00000 -0.00004 0.00002 -0.00002 2.62920 R49 2.04714 -0.00000 0.00002 -0.00002 0.00001 2.04715 R50 2.61674 0.00002 0.00001 0.00004 0.00005 2.61679 R51 2.04770 -0.00000 -0.00001 -0.00000 -0.00001 2.04769 A1 1.56248 -0.00001 -0.00005 0.00001 -0.00004 1.56244 A2 1.86843 0.00003 0.00017 0.00005 0.00022 1.86865 A3 1.91401 -0.00000 0.00011 -0.00014 -0.00003 1.91398 A4 2.11183 -0.00003 -0.00020 0.00003 -0.00017 2.11166 A5 2.25538 0.00003 0.00009 0.00007 0.00016 2.25554 A6 1.79082 0.00000 -0.00016 0.00020 0.00003 1.79085 A7 1.78723 -0.00002 -0.00012 0.00009 -0.00004 1.78720 A8 1.95440 0.00000 -0.00017 0.00014 -0.00002 1.95438 A9 2.00621 0.00001 0.00018 -0.00019 -0.00001 2.00621 A10 2.12417 0.00001 -0.00012 0.00017 0.00005 2.12422 A11 2.15278 -0.00001 -0.00006 0.00002 -0.00004 2.15274 A12 1.92647 0.00001 -0.00001 0.00004 0.00004 1.92651 A13 2.14315 -0.00001 -0.00009 -0.00000 -0.00009 2.14306 A14 2.21353 -0.00001 0.00009 -0.00004 0.00005 2.21359 A15 1.94480 0.00002 -0.00014 0.00009 -0.00004 1.94476 A16 1.90242 -0.00001 0.00023 -0.00020 0.00003 1.90246 A17 1.86004 -0.00002 -0.00000 -0.00018 -0.00019 1.85985 A18 1.93262 -0.00000 0.00021 -0.00007 0.00014 1.93276 A19 1.91811 0.00000 -0.00013 0.00014 0.00001 1.91812 A20 1.90408 0.00001 -0.00017 0.00021 0.00004 1.90413 A21 1.91263 -0.00000 -0.00014 0.00006 -0.00008 1.91255 A22 1.93189 -0.00002 -0.00020 0.00005 -0.00015 1.93174 A23 1.86733 0.00000 0.00017 -0.00014 0.00003 1.86736 A24 1.91946 0.00001 0.00004 0.00007 0.00011 1.91957 A25 1.90657 -0.00000 0.00008 -0.00006 0.00002 1.90659 A26 1.92515 0.00001 0.00006 0.00001 0.00007 1.92522 A27 1.93806 0.00002 -0.00009 0.00010 0.00001 1.93807 A28 1.92770 -0.00003 -0.00063 0.00034 -0.00029 1.92741 A29 1.88692 0.00000 0.00031 -0.00022 0.00009 1.88701 A30 1.91060 0.00001 0.00030 -0.00009 0.00021 1.91081 A31 1.90981 -0.00001 0.00002 -0.00004 -0.00001 1.90980 A32 1.88991 0.00001 0.00009 -0.00009 -0.00000 1.88991 A33 1.91730 0.00003 0.00010 0.00014 0.00024 1.91754 A34 1.92435 -0.00001 -0.00010 -0.00003 -0.00013 1.92422 A35 1.92888 -0.00002 -0.00004 -0.00011 -0.00015 1.92873 A36 1.89984 -0.00001 -0.00001 0.00001 0.00001 1.89984 A37 1.89906 -0.00000 0.00005 0.00000 0.00005 1.89911 A38 1.89386 0.00001 -0.00000 -0.00001 -0.00002 1.89384 A39 1.98785 0.00001 0.00013 -0.00008 0.00005 1.98790 A40 2.13706 -0.00003 0.00018 -0.00020 -0.00002 2.13704 A41 2.15806 0.00002 -0.00028 0.00027 -0.00002 2.15805 A42 1.92592 0.00002 -0.00001 0.00007 0.00006 1.92598 A43 2.10954 -0.00001 0.00000 -0.00002 -0.00002 2.10953 A44 2.24747 -0.00001 0.00001 -0.00005 -0.00004 2.24743 A45 1.99404 -0.00003 0.00010 -0.00015 -0.00005 1.99399 A46 2.08482 0.00001 -0.00006 0.00008 0.00002 2.08484 A47 2.20424 0.00001 -0.00004 0.00007 0.00003 2.20427 A48 2.11053 0.00002 0.00001 0.00007 0.00008 2.11062 A49 2.09079 -0.00000 -0.00008 0.00004 -0.00004 2.09075 A50 2.08186 -0.00002 0.00006 -0.00011 -0.00005 2.08181 A51 2.10515 0.00001 -0.00004 0.00007 0.00002 2.10518 A52 2.09820 -0.00001 0.00007 -0.00009 -0.00002 2.09818 A53 2.07969 -0.00000 -0.00002 0.00002 -0.00001 2.07968 A54 2.08634 0.00001 -0.00006 0.00006 0.00000 2.08634 A55 2.10278 0.00000 -0.00004 0.00004 -0.00000 2.10277 A56 2.09403 -0.00001 0.00010 -0.00010 0.00000 2.09404 A57 2.09016 0.00002 -0.00006 0.00007 0.00001 2.09017 A58 2.09132 0.00000 -0.00007 0.00006 -0.00001 2.09131 A59 2.10170 -0.00002 0.00013 -0.00013 -0.00000 2.10170 A60 2.08661 0.00001 -0.00009 0.00007 -0.00002 2.08658 A61 2.09370 -0.00001 0.00011 -0.00010 0.00002 2.09372 A62 2.10287 0.00000 -0.00002 0.00002 0.00001 2.10288 A63 2.10466 0.00001 0.00000 0.00004 0.00005 2.10471 A64 2.08381 -0.00002 0.00001 -0.00011 -0.00010 2.08371 A65 2.09469 0.00001 -0.00001 0.00007 0.00005 2.09475 A66 2.10649 0.00001 0.00005 0.00001 0.00006 2.10655 A67 2.12969 -0.00002 0.00001 -0.00010 -0.00009 2.12960 A68 2.04660 0.00001 -0.00005 0.00008 0.00003 2.04663 A69 2.08802 -0.00001 0.00005 -0.00007 -0.00002 2.08799 A70 2.09474 0.00002 -0.00003 0.00011 0.00008 2.09482 A71 2.10042 -0.00001 -0.00002 -0.00003 -0.00005 2.10037 A72 2.06805 -0.00001 0.00002 -0.00004 -0.00003 2.06802 A73 2.07384 -0.00001 0.00006 -0.00005 0.00000 2.07384 A74 2.14130 0.00002 -0.00007 0.00010 0.00002 2.14132 A75 2.06244 -0.00001 0.00006 -0.00006 0.00000 2.06244 A76 2.09747 0.00001 -0.00005 0.00008 0.00002 2.09749 A77 2.12328 -0.00000 -0.00001 -0.00002 -0.00002 2.12325 A78 2.07882 0.00000 -0.00004 0.00003 -0.00001 2.07881 A79 2.12380 -0.00001 0.00000 -0.00004 -0.00004 2.12376 A80 2.08057 0.00001 0.00004 0.00001 0.00005 2.08062 A81 2.07852 0.00000 -0.00003 0.00001 -0.00003 2.07850 A82 2.05541 0.00001 -0.00002 0.00007 0.00004 2.05545 A83 2.14919 -0.00002 0.00006 -0.00008 -0.00002 2.14917 A84 3.14181 -0.00003 0.00034 -0.00053 -0.00019 3.14162 A85 3.14158 0.00003 -0.00058 0.00105 0.00046 3.14204 D1 0.00017 -0.00002 -0.00069 0.00023 -0.00046 -0.00029 D2 3.12055 -0.00001 0.00062 -0.00052 0.00011 3.12065 D3 0.00682 0.00002 0.00056 -0.00015 0.00041 0.00722 D4 -3.11247 0.00000 0.00035 -0.00022 0.00013 -3.11235 D5 1.23662 -0.00001 0.00018 -0.00039 -0.00021 1.23641 D6 -0.88336 -0.00000 0.00036 -0.00056 -0.00020 -0.88356 D7 -2.98147 -0.00001 0.00030 -0.00051 -0.00022 -2.98169 D8 0.00591 0.00000 0.00014 -0.00004 0.00010 0.00602 D9 3.08614 -0.00001 0.00015 -0.00067 -0.00052 3.08562 D10 -0.00716 -0.00000 -0.00006 -0.00002 -0.00008 -0.00723 D11 -3.14064 0.00000 0.00006 0.00010 0.00016 -3.14047 D12 -3.08084 0.00001 -0.00006 0.00069 0.00063 -3.08021 D13 0.06887 0.00002 0.00006 0.00081 0.00087 0.06974 D14 -1.57225 0.00001 -0.00008 0.00021 0.00013 -1.57212 D15 2.57287 0.00000 -0.00041 0.00037 -0.00004 2.57283 D16 0.52017 0.00001 -0.00033 0.00032 -0.00000 0.52017 D17 1.49472 -0.00001 -0.00007 -0.00057 -0.00064 1.49408 D18 -0.64334 -0.00001 -0.00040 -0.00041 -0.00081 -0.64415 D19 -2.69604 -0.00001 -0.00032 -0.00046 -0.00077 -2.69682 D20 -0.00296 -0.00001 -0.00018 0.00008 -0.00010 -0.00307 D21 3.13181 -0.00000 0.00005 -0.00007 -0.00002 3.13179 D22 -0.00113 0.00000 0.00015 -0.00009 0.00006 -0.00107 D23 -3.13578 -0.00000 -0.00009 0.00007 -0.00002 -3.13581 D24 0.00491 -0.00000 -0.00005 0.00006 0.00001 0.00492 D25 3.13798 -0.00001 -0.00017 -0.00007 -0.00024 3.13774 D26 -0.00710 0.00001 0.00062 -0.00025 0.00037 -0.00673 D27 -3.12719 0.00001 -0.00072 0.00052 -0.00020 -3.12739 D28 0.01269 0.00000 -0.00017 0.00013 -0.00004 0.01265 D29 3.14138 -0.00000 -0.00032 0.00012 -0.00020 3.14118 D30 0.94834 0.00000 0.00043 -0.00064 -0.00021 0.94812 D31 3.07578 -0.00002 0.00011 -0.00049 -0.00039 3.07539 D32 -1.09221 -0.00000 0.00026 -0.00047 -0.00021 -1.09243 D33 3.06894 0.00000 0.00077 -0.00088 -0.00011 3.06883 D34 -1.08681 -0.00002 0.00045 -0.00073 -0.00028 -1.08708 D35 1.02839 -0.00000 0.00060 -0.00071 -0.00011 1.02828 D36 -1.10941 0.00001 0.00060 -0.00056 0.00004 -1.10937 D37 1.01804 -0.00000 0.00028 -0.00041 -0.00013 1.01790 D38 3.13323 0.00001 0.00043 -0.00039 0.00004 3.13327 D39 -1.01042 -0.00000 0.00031 0.00007 0.00038 -1.01004 D40 1.11261 0.00000 0.00020 0.00025 0.00045 1.11306 D41 -3.10567 -0.00001 0.00014 0.00020 0.00034 -3.10533 D42 -3.12636 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0.00112 3.09397 D61 -1.09656 0.00001 0.00063 0.00056 0.00120 -1.09536 D62 0.99718 -0.00000 0.00054 0.00045 0.00099 0.99817 D63 2.35518 -0.00001 -0.00269 -0.00004 -0.00273 2.35244 D64 -0.80971 -0.00001 -0.00125 -0.00087 -0.00212 -0.81183 D65 -1.78882 -0.00001 -0.00302 0.00024 -0.00278 -1.79160 D66 1.32947 0.00000 -0.00157 -0.00059 -0.00216 1.32731 D67 0.29210 -0.00001 -0.00276 0.00009 -0.00267 0.28943 D68 -2.87279 0.00000 -0.00131 -0.00074 -0.00205 -2.87484 D69 -0.01234 -0.00001 -0.00035 0.00005 -0.00030 -0.01264 D70 -3.13999 -0.00001 -0.00018 0.00005 -0.00013 -3.14011 D71 3.10470 0.00000 -0.00011 0.00012 0.00001 3.10471 D72 -0.02295 0.00001 0.00005 0.00013 0.00018 -0.02277 D73 2.85869 0.00001 0.00059 0.00022 0.00082 2.85951 D74 -0.28407 0.00001 0.00061 0.00020 0.00081 -0.28326 D75 -0.29751 0.00000 0.00042 0.00022 0.00064 -0.29687 D76 2.84292 0.00000 0.00044 0.00019 0.00063 2.84355 D77 3.12887 0.00000 0.00000 0.00009 0.00009 3.12896 D78 -0.03115 0.00000 0.00013 0.00001 0.00014 -0.03102 D79 -0.01157 0.00000 -0.00001 0.00011 0.00010 -0.01147 D80 3.11159 0.00000 0.00011 0.00004 0.00015 3.11174 D81 -3.13236 -0.00000 -0.00003 -0.00003 -0.00006 -3.13243 D82 0.00133 -0.00000 -0.00002 -0.00002 -0.00003 0.00129 D83 0.00809 -0.00000 -0.00001 -0.00006 -0.00007 0.00801 D84 -3.14141 -0.00000 -0.00000 -0.00004 -0.00004 -3.14145 D85 0.00706 -0.00000 0.00003 -0.00007 -0.00004 0.00702 D86 3.13938 -0.00000 0.00007 -0.00011 -0.00004 3.13934 D87 -3.11630 -0.00000 -0.00009 0.00001 -0.00009 -3.11639 D88 0.01602 -0.00000 -0.00005 -0.00004 -0.00009 0.01593 D89 3.13879 -0.00000 0.00002 -0.00009 -0.00007 3.13871 D90 0.00100 -0.00000 -0.00003 -0.00002 -0.00005 0.00095 D91 0.00642 -0.00000 -0.00002 -0.00005 -0.00007 0.00635 D92 -3.13137 -0.00000 -0.00006 0.00002 -0.00005 -3.13141 D93 3.14097 0.00000 -0.00004 0.00015 0.00010 3.14107 D94 0.00295 0.00000 -0.00003 0.00008 0.00005 0.00300 D95 -0.00443 0.00000 0.00000 0.00007 0.00007 -0.00435 D96 3.14073 0.00000 0.00002 0.00001 0.00003 3.14076 D97 -0.00018 -0.00000 0.00002 -0.00003 -0.00001 -0.00019 D98 -3.13382 -0.00000 0.00001 -0.00005 -0.00004 -3.13386 D99 3.13783 0.00000 0.00000 0.00003 0.00004 3.13786 D100 0.00419 0.00000 -0.00001 0.00002 0.00001 0.00419 D101 -3.11118 0.00000 -0.00003 0.00014 0.00011 -3.11107 D102 0.02574 0.00000 0.00004 0.00012 0.00016 0.02590 D103 0.00061 -0.00000 0.00016 -0.00023 -0.00007 0.00055 D104 3.13754 -0.00000 0.00024 -0.00025 -0.00002 3.13752 D105 -0.01935 -0.00000 0.00010 -0.00021 -0.00012 -0.01946 D106 3.10954 -0.00000 -0.00003 -0.00002 -0.00005 3.10949 D107 -3.13072 0.00000 -0.00011 0.00016 0.00006 -3.13066 D108 -0.00183 0.00000 -0.00023 0.00035 0.00012 -0.00170 D109 3.14034 -0.00000 -0.00002 0.00003 0.00001 3.14035 D110 0.00097 -0.00000 -0.00002 -0.00003 -0.00006 0.00091 D111 0.00343 0.00000 -0.00009 0.00005 -0.00004 0.00339 D112 -3.13594 -0.00000 -0.00010 -0.00001 -0.00011 -3.13605 D113 -3.14075 0.00000 -0.00007 0.00014 0.00007 -3.14068 D114 0.00032 -0.00000 -0.00003 -0.00001 -0.00004 0.00028 D115 -0.00138 0.00000 -0.00007 0.00020 0.00013 -0.00125 D116 3.13968 0.00000 -0.00003 0.00005 0.00002 3.13971 D117 0.00019 -0.00000 0.00001 -0.00008 -0.00008 0.00012 D118 3.14063 -0.00000 0.00001 -0.00013 -0.00012 3.14051 D119 -3.14087 0.00000 -0.00003 0.00006 0.00004 -3.14083 D120 -0.00043 -0.00000 -0.00003 0.00002 -0.00001 -0.00044 D121 3.13048 -0.00000 0.00002 -0.00001 0.00001 3.13049 D122 0.00143 -0.00000 0.00014 -0.00019 -0.00005 0.00138 D123 -0.00999 0.00000 0.00002 0.00004 0.00006 -0.00993 D124 -3.13904 -0.00000 0.00014 -0.00015 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008280 0.000006 NO RMS Displacement 0.001424 0.000004 NO Predicted change in Energy=-2.345686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963570 7.945555 6.664261 2 9 0 -2.011160 10.803448 2.890161 3 9 0 2.350046 9.528966 -0.057713 4 8 0 1.107176 8.410427 4.442157 5 7 0 1.134683 11.170456 5.057382 6 7 0 2.183387 10.901312 5.860538 7 7 0 2.701425 12.556639 4.413309 8 7 0 -0.482966 7.356218 6.490716 9 7 0 3.712655 4.225709 12.039737 10 6 0 3.095720 11.756617 5.439373 11 6 0 1.462093 12.153588 4.199582 12 6 0 -0.086256 10.392841 5.138101 13 6 0 -0.044718 9.172641 4.182813 14 6 0 -1.330226 8.308080 4.366094 15 6 0 -1.303936 7.079752 3.446516 16 6 0 -1.463314 7.860569 5.798605 17 6 0 -2.195142 7.254078 8.035173 18 6 0 -0.876132 7.012586 7.769426 19 6 0 2.938021 4.698911 11.320821 20 6 0 0.107429 6.424287 8.696749 21 6 0 -0.142549 6.373312 10.074403 22 6 0 0.780052 5.805344 10.938641 23 6 0 1.975745 5.286150 10.427850 24 6 0 2.241932 5.339266 9.055353 25 6 0 1.309682 5.906291 8.199165 26 6 0 0.061248 9.664484 2.744212 27 6 0 1.175245 9.352974 1.965715 28 6 0 1.265729 9.842245 0.671656 29 6 0 0.286533 10.640976 0.103506 30 6 0 -0.829756 10.957817 0.871143 31 6 0 -0.919998 10.467676 2.163094 32 1 0 4.076174 11.809516 5.890922 33 1 0 0.774137 12.537647 3.458715 34 1 0 0.974204 7.975398 5.303962 35 1 0 -2.195298 8.928683 4.118953 36 1 0 -2.751819 7.048466 8.937381 37 1 0 -1.056209 6.794877 10.479382 38 1 0 0.585286 5.768963 12.004396 39 1 0 3.170571 4.935668 8.667911 40 1 0 1.504925 5.944930 7.133790 41 1 0 1.965458 8.735976 2.373447 42 1 0 0.399839 11.002586 -0.911357 43 1 0 -1.628978 11.578800 0.484111 44 1 0 -0.934565 11.038059 4.904112 45 1 0 -0.170711 10.052715 6.171738 46 1 0 -0.415804 6.479387 3.654522 47 1 0 -2.191620 6.465409 3.611006 48 1 0 -1.284028 7.386716 2.398432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828920 0.000000 3 F 8.713589 5.416122 0.000000 4 O 4.660990 4.226021 4.800488 0.000000 5 N 5.456897 3.837691 5.507793 2.827900 0.000000 6 N 5.989460 5.140714 6.077566 3.061787 1.348064 7 N 7.643366 5.253772 5.411129 4.442244 2.188838 8 N 2.555550 5.213710 7.458466 2.799375 4.384023 9 N 9.343714 12.638966 13.278914 9.056689 10.179821 10 C 7.262199 5.786816 5.977994 4.018175 2.082106 11 C 6.585490 3.949804 5.079534 3.767766 1.345201 12 C 4.073979 2.987824 5.803304 2.416316 1.449791 13 C 4.022813 2.863105 4.883024 1.405379 2.479340 14 C 2.842676 2.978072 5.882604 2.440735 3.840164 15 C 3.722618 3.830876 5.624043 2.928389 5.027486 16 C 1.734172 4.173693 7.184826 2.957992 4.272512 17 C 1.716980 6.253242 9.556602 5.015198 5.940791 18 C 2.539531 6.282210 8.832016 4.118033 5.355974 19 C 8.188591 11.525441 12.375224 8.027663 9.184966 20 C 3.984507 7.575086 9.555572 4.800604 6.068474 21 C 4.696720 8.644718 10.900962 6.118321 7.057934 22 C 6.071699 9.876738 11.715376 7.006981 7.968651 23 C 6.755285 10.156414 11.317624 6.807646 8.010891 24 C 6.293434 9.271228 10.030616 5.656968 7.156295 25 C 4.977471 7.949570 9.076462 4.519604 6.132933 26 C 5.241281 2.369265 3.620461 2.355767 2.961582 27 C 6.417706 3.621001 2.346357 2.650621 3.586543 28 C 7.575996 4.072306 1.343825 4.036325 4.584311 29 C 7.802050 3.615416 2.349605 4.946989 5.053770 30 C 6.869287 2.344350 3.607704 4.795106 4.629129 31 C 5.549575 1.353515 4.062800 3.679108 3.618359 32 H 8.067604 6.860930 6.600506 4.740007 3.123388 33 H 6.733000 3.329952 4.888856 4.255821 2.134230 34 H 4.166217 4.768302 5.749267 0.974495 3.208575 35 H 2.834674 2.249129 6.202018 3.358479 4.122496 36 H 2.452893 7.156630 10.634549 6.078966 6.866593 37 H 4.417831 8.635789 11.406497 6.613496 7.303683 38 H 6.771187 10.731117 12.757213 8.027277 8.816972 39 H 7.120514 9.729521 9.894856 5.847098 7.486879 40 H 4.918374 7.346866 8.079435 3.671753 5.635129 41 H 6.582642 4.511643 2.585977 2.263226 3.717578 42 H 8.834474 4.506007 2.589125 5.989968 6.016146 43 H 7.292178 2.556620 4.508660 5.761185 5.359046 44 H 4.096164 2.295670 6.138871 3.359547 2.079137 45 H 3.533095 3.836613 6.740518 2.705837 2.048216 46 H 4.207053 4.671928 5.543514 2.582393 5.135968 47 H 3.479814 4.401223 6.593301 3.918669 5.940856 48 H 4.618491 3.527687 4.881432 3.307968 5.218895 6 7 8 9 10 6 N 0.000000 7 N 2.258970 0.000000 8 N 4.480430 6.442076 0.000000 9 N 9.224144 11.339726 7.628562 0.000000 10 C 1.319575 1.359526 5.768520 10.032946 0.000000 11 C 2.201644 1.320633 5.661035 11.374724 2.088876 12 C 2.435515 3.602570 3.347839 10.004890 3.474999 13 C 3.281390 4.364158 2.969490 10.016051 4.256551 14 C 4.615592 5.857192 2.477480 10.048940 5.712559 15 C 5.709049 6.853751 3.165056 10.351580 6.723208 16 C 4.748513 6.427843 1.301719 8.885641 6.007747 17 C 6.099415 8.075359 2.308100 7.753040 7.416485 18 C 5.303461 7.402633 1.381218 6.859971 6.611399 19 C 8.297827 10.464874 6.488015 1.157937 9.188444 20 C 5.691875 7.917223 2.466504 5.385813 6.926336 21 C 6.608284 8.852667 3.731595 4.830874 7.807039 22 C 7.329759 9.583925 4.876932 3.508251 8.427450 23 C 7.241098 9.463685 5.082467 2.596068 8.246587 24 C 6.414563 8.593613 4.250944 3.508502 7.415299 25 C 5.584153 7.777968 2.869612 4.832042 6.710640 26 C 3.967959 4.256874 4.434022 11.371888 4.566063 27 C 4.310841 4.310849 5.216544 11.585043 4.640262 28 C 5.374776 4.840365 6.565038 12.913799 5.453881 29 C 6.067063 5.298667 7.223449 13.977396 6.132509 30 C 5.828918 5.250944 6.683665 13.809138 6.075868 31 C 4.846662 4.747836 5.347942 12.568680 5.340540 32 H 2.099619 2.152084 6.401357 9.770067 1.080733 33 H 3.229912 2.150825 6.133559 12.302729 3.150041 34 H 3.214478 4.976377 1.978664 8.181073 4.337832 35 H 5.108548 6.101361 3.321143 10.943523 6.142930 36 H 6.976220 8.974691 3.350908 7.705972 8.282298 37 H 6.977930 9.171420 4.068558 5.637145 8.201162 38 H 8.163451 10.400731 5.836198 3.487595 9.233299 39 H 6.666692 8.740763 4.893626 3.488138 7.546814 40 H 5.162093 7.248954 2.521306 5.647841 6.259184 41 H 4.110472 4.393194 4.985019 10.808903 4.449907 42 H 7.003560 6.005368 8.298555 14.987717 6.940325 43 H 6.625638 5.928504 7.431207 14.701479 6.849015 44 H 3.264211 3.970818 4.034502 10.905133 4.128684 45 H 2.521654 4.196531 2.733194 9.136080 3.756223 46 H 5.583522 6.872108 2.969401 9.614317 6.585261 47 H 6.624071 7.854213 3.464934 10.531868 7.700375 48 H 6.030051 6.831666 4.170062 11.309888 6.893877 11 12 13 14 15 11 C 0.000000 12 C 2.525556 0.000000 13 C 3.340181 1.550223 0.000000 14 C 4.755282 2.547487 1.559996 0.000000 15 C 5.827679 3.914175 2.551068 1.534635 0.000000 16 C 5.435522 2.957187 2.518875 1.506673 2.483425 17 C 7.217502 4.763639 4.811017 3.914223 4.677650 18 C 6.681392 4.355905 4.268593 3.669765 4.344546 19 C 10.414539 8.932699 8.936563 8.922570 9.255662 20 C 7.408409 5.333939 5.286986 4.936608 5.475995 21 C 8.396428 6.366071 6.523546 6.143183 6.765853 22 C 9.283335 7.445930 7.593429 7.342706 7.880296 23 C 9.285304 7.636202 7.628079 7.537002 7.919112 24 C 8.403669 6.804700 6.607964 6.600251 6.860140 25 C 7.419475 5.607841 5.351124 5.237379 5.549386 26 C 3.205637 2.506585 1.524044 2.531114 3.006294 27 C 3.593868 3.568858 2.536997 3.623673 3.675139 28 C 4.222219 4.698953 3.807081 4.768807 4.683417 29 C 4.521922 5.054473 4.348158 5.121130 5.136890 30 C 4.214374 4.367943 3.843214 4.414325 4.679400 31 C 3.558644 3.090534 2.553917 3.112130 3.643160 32 H 3.132480 4.460888 5.181939 6.619238 7.569106 33 H 1.081512 2.856712 3.538093 4.810501 5.840133 34 H 4.349134 2.645017 1.930951 2.510113 3.072818 35 H 4.876785 2.762333 2.165314 1.092967 2.159917 36 H 8.140398 5.720542 5.869109 4.950174 5.678639 37 H 8.630963 6.512713 6.806149 6.303741 7.042991 38 H 10.121628 8.305253 8.553310 8.274054 8.861413 39 H 8.659286 7.269609 6.957452 7.080676 7.202866 40 H 6.867230 5.128211 4.639804 4.613318 4.772160 41 H 3.907457 3.820739 2.739579 3.874954 3.818834 42 H 5.345548 6.099510 5.431104 6.172922 6.105942 43 H 4.867220 5.044414 4.688269 5.084944 5.396567 44 H 2.735826 1.091185 2.189037 2.810480 4.234290 45 H 3.311966 1.091431 2.178584 2.765606 4.189217 46 H 6.001679 4.198183 2.769551 2.164860 1.092008 47 H 6.786120 4.710552 3.502179 2.169699 1.091997 48 H 5.788643 4.239957 2.812371 2.173186 1.092293 16 17 18 19 20 16 C 0.000000 17 C 2.430152 0.000000 18 C 2.224409 1.367013 0.000000 19 C 7.737099 6.608610 5.702040 0.000000 20 C 3.595745 2.535363 1.474250 4.227875 0.000000 21 C 4.715804 3.024458 2.501946 3.721168 1.401078 22 C 5.972991 4.402356 3.774162 2.455013 2.421073 23 C 6.315432 5.195570 4.263919 1.438131 2.789745 24 C 5.540057 4.939119 3.765094 2.454983 2.421151 25 C 4.155888 3.758619 2.487237 3.722095 1.400472 26 C 3.861051 6.236636 5.758822 10.319446 6.777441 27 C 4.886748 7.252805 6.585486 10.596494 7.417833 28 C 6.136800 8.538010 7.935546 11.943833 8.799217 29 C 6.574708 8.974471 8.560570 12.967910 9.573734 30 C 5.854419 8.179565 7.946906 12.750130 9.092377 31 C 4.506566 6.814288 6.585631 11.490297 7.751984 32 H 6.803575 8.042340 7.145954 9.018863 7.254260 33 H 5.688262 7.594517 7.199439 11.311095 8.078036 34 H 2.489849 4.245535 3.229437 7.127028 3.829915 35 H 2.120825 4.259235 4.328693 9.803512 5.703575 36 H 3.488793 1.079883 2.209889 6.601172 2.936461 37 H 4.817791 2.735359 2.724643 4.588569 2.160826 38 H 6.861737 5.068637 4.649442 2.673509 3.405632 39 H 6.185537 5.879308 4.636450 2.673586 3.405827 40 H 3.776617 4.027015 2.685769 4.597559 2.150725 41 H 4.924888 7.180651 6.337295 9.864039 6.984291 42 H 7.639842 10.041196 9.638682 13.993029 10.647160 43 H 6.488183 8.720223 8.630927 13.624413 9.850458 44 H 3.343072 5.070612 4.941445 9.816103 6.062733 45 H 2.572072 3.924676 3.506083 8.052360 4.429282 46 H 2.757179 4.791272 4.174763 8.555138 5.069602 47 H 2.694901 4.493914 4.395722 9.427353 5.581406 48 H 3.437710 5.711442 5.399438 10.230299 6.521596 21 22 23 24 25 21 C 0.000000 22 C 1.385889 0.000000 23 C 2.407077 1.400055 0.000000 24 C 2.791678 2.429217 1.399080 0.000000 25 C 2.417355 2.792029 2.407333 1.386962 0.000000 26 C 8.037727 9.086160 9.048392 7.955715 6.740854 27 C 8.738752 9.656876 9.422717 8.216486 7.124156 28 C 10.120692 11.042800 10.790989 9.566408 8.494531 29 C 10.854302 11.875482 11.752434 10.586184 9.434182 30 C 10.304851 11.423396 11.461645 10.391568 9.153962 31 C 8.941871 10.081554 10.175448 9.154323 7.887450 32 H 8.053040 8.508464 8.218870 7.432510 6.915889 33 H 9.088821 10.063460 10.129013 9.235446 8.169061 34 H 5.154699 6.041228 5.872765 4.757022 3.574346 35 H 6.797874 8.069455 8.394512 7.545924 6.169917 36 H 2.925225 4.245528 5.260905 5.279473 4.283144 37 H 1.084665 2.135872 3.386984 3.876131 3.403882 38 H 2.149385 1.084016 2.156846 3.409688 3.876002 39 H 3.875798 3.409858 2.155883 1.084147 2.150521 40 H 3.397777 3.875798 3.392122 2.145323 1.083806 41 H 8.326500 9.129970 8.762124 7.500796 6.509697 42 H 11.933620 12.945205 12.796043 11.610418 10.478628 43 H 11.012733 12.183325 12.307291 11.286360 10.016743 44 H 7.008499 8.169257 8.489172 7.732993 6.498389 45 H 5.363730 6.455035 6.741062 6.029319 4.847150 46 H 6.426570 7.412341 7.281573 6.126370 4.894847 47 H 6.781053 7.934782 8.076321 7.110942 5.798529 48 H 7.826269 8.927280 8.916841 7.806346 6.524377 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403718 1.386421 0.000000 29 C 2.824468 2.432403 1.385493 0.000000 30 C 2.444379 2.791709 2.382300 1.391315 0.000000 31 C 1.394869 2.381504 2.718999 2.393251 1.384745 32 H 5.533766 5.464178 6.245758 7.015771 7.070482 33 H 3.045289 3.540068 3.908267 3.884912 3.429849 34 H 3.199816 3.616908 5.002836 5.884127 5.639059 35 H 2.742867 4.022066 4.969624 5.021479 4.065755 36 H 7.287815 8.326867 9.605629 10.008750 9.167418 37 H 8.325636 9.165466 10.529451 11.146939 10.473758 38 H 10.059857 10.675594 12.061743 12.863008 12.364299 39 H 8.192668 8.271237 9.573036 10.687248 10.632897 40 H 5.931921 6.199391 7.550196 8.541793 8.354671 41 H 2.150723 1.082298 2.146985 3.405943 3.873851 42 H 3.907472 3.405879 2.145247 1.083303 2.165921 43 H 3.410209 3.874676 3.380847 2.166462 1.083591 44 H 2.746547 3.990613 4.917820 4.969364 4.035129 45 H 3.457233 4.471226 5.688458 6.113801 5.417551 46 H 3.346803 3.693373 4.799360 5.515598 5.289130 47 H 4.007597 4.730834 5.656506 5.989922 5.435371 48 H 2.667875 3.178275 3.938608 4.280603 3.910465 31 32 33 34 35 31 C 0.000000 32 H 6.376438 0.000000 33 H 2.972122 4.165243 0.000000 34 H 4.434468 4.966608 4.925350 0.000000 35 H 2.796475 7.125337 4.719966 3.515500 0.000000 36 H 7.806250 8.863972 8.519346 5.286226 5.202133 37 H 9.092230 8.517155 9.253071 5.683412 6.804830 38 H 11.008861 9.276268 10.903184 7.065085 8.938439 39 H 9.468290 7.468706 9.522011 5.037871 8.088865 40 H 7.144460 6.522991 7.583148 2.784374 5.628825 41 H 3.371778 5.125856 4.129135 3.185747 4.516173 42 H 3.388265 7.774160 4.646938 6.937143 6.028252 43 H 2.134533 7.863561 3.942413 6.556830 4.533863 44 H 2.799774 5.164924 2.693994 3.630864 2.579804 45 H 4.099128 4.604480 3.798436 2.525690 3.094564 46 H 4.287775 7.320494 6.177120 2.625038 3.062898 47 H 4.442028 8.546504 6.759510 3.894690 2.515102 48 H 3.111304 7.777557 5.647329 3.726695 2.483599 36 37 38 39 40 36 H 0.000000 37 H 2.305898 0.000000 38 H 4.709562 2.464280 0.000000 39 H 6.293746 4.960217 4.302350 0.000000 40 H 4.752957 4.298232 4.959789 2.479217 0.000000 41 H 8.257459 8.865919 10.171688 7.450834 5.537409 42 H 11.070937 12.230037 13.937068 11.672481 9.566895 43 H 9.656214 11.095919 13.090995 11.581945 9.261753 44 H 5.957056 7.007355 8.971475 8.261810 6.071453 45 H 4.830778 5.472971 7.276124 6.601456 4.539515 46 H 5.804259 6.862096 8.439626 6.354466 4.010007 47 H 5.387398 6.969382 8.868215 7.527649 5.132773 48 H 6.710192 8.105795 9.918972 8.072017 5.681604 41 42 43 44 45 41 H 0.000000 42 H 4.287029 0.000000 43 H 4.956935 2.528923 0.000000 44 H 4.484862 5.966705 4.506775 0.000000 45 H 4.552366 7.169240 6.066677 1.777990 0.000000 46 H 3.521897 6.478568 6.125953 4.755216 4.377799 47 H 4.895746 6.910383 6.020033 4.915428 4.848730 48 H 3.518563 5.183109 4.621383 4.442168 4.752353 46 47 48 46 H 0.000000 47 H 1.776404 0.000000 48 H 1.776181 1.772813 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358606 0.0722497 0.0650723 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8281473486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.002327 0.000789 -0.000530 Rot= 1.000000 -0.000019 -0.000026 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2770 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268851 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010921 -0.000004350 -0.000008985 2 9 0.000009248 0.000001632 -0.000010121 3 9 0.000030404 -0.000003281 -0.000021367 4 8 0.000013310 -0.000024375 0.000004269 5 7 -0.000022841 0.000088438 0.000002341 6 7 0.000025113 -0.000019421 0.000021871 7 7 0.000019473 0.000010876 0.000003258 8 7 -0.000021426 0.000002223 -0.000001881 9 7 -0.000022390 0.000017660 -0.000016777 10 6 -0.000032519 -0.000004507 -0.000010398 11 6 -0.000014781 -0.000059101 0.000008719 12 6 0.000006447 -0.000080721 -0.000024556 13 6 -0.000060974 0.000081321 -0.000026821 14 6 0.000026183 -0.000013298 0.000002517 15 6 0.000022964 0.000012035 0.000020477 16 6 0.000018234 -0.000015484 0.000004164 17 6 -0.000003808 0.000001355 -0.000005346 18 6 0.000008935 -0.000007261 0.000003839 19 6 0.000047292 -0.000030026 0.000030417 20 6 0.000011876 -0.000004777 0.000007561 21 6 0.000007796 -0.000006394 -0.000040693 22 6 0.000031458 -0.000012407 -0.000019239 23 6 -0.000032253 0.000017843 -0.000001746 24 6 -0.000005046 0.000002162 0.000020658 25 6 -0.000025348 0.000013984 0.000012680 26 6 0.000008945 -0.000019135 0.000008103 27 6 0.000020855 -0.000004822 -0.000008358 28 6 -0.000062775 0.000013466 0.000056398 29 6 0.000028627 -0.000000847 -0.000023808 30 6 0.000004603 -0.000005432 0.000001833 31 6 -0.000025586 0.000007171 0.000027400 32 1 -0.000002765 0.000008256 -0.000000660 33 1 0.000001029 0.000015125 0.000002321 34 1 -0.000000468 -0.000000318 -0.000003940 35 1 -0.000008351 0.000003896 -0.000001465 36 1 0.000002728 0.000001912 -0.000002239 37 1 -0.000004859 -0.000001117 -0.000000574 38 1 0.000003895 -0.000002258 -0.000002312 39 1 -0.000002302 0.000002444 0.000005586 40 1 -0.000002670 0.000003336 -0.000003908 41 1 0.000002127 0.000005773 -0.000004987 42 1 -0.000004974 0.000001385 0.000005986 43 1 -0.000001383 -0.000000634 -0.000002327 44 1 -0.000005362 0.000013619 -0.000014882 45 1 0.000011473 0.000001389 0.000011596 46 1 -0.000004940 0.000001604 -0.000004747 47 1 -0.000010078 -0.000008218 -0.000000208 48 1 0.000003961 -0.000000721 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088438 RMS 0.000021026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037218 RMS 0.000009360 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.72D-07 DEPred=-2.35D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.52D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00278 0.00302 0.00724 0.00952 Eigenvalues --- 0.01060 0.01107 0.01250 0.01491 0.01639 Eigenvalues --- 0.01791 0.01808 0.01873 0.02092 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02193 Eigenvalues --- 0.02207 0.02210 0.02216 0.02220 0.02233 Eigenvalues --- 0.02242 0.02254 0.02265 0.02265 0.02287 Eigenvalues --- 0.02377 0.02452 0.02478 0.02545 0.03010 Eigenvalues --- 0.03735 0.04453 0.04858 0.05013 0.05431 Eigenvalues --- 0.05575 0.05658 0.05665 0.05875 0.06514 Eigenvalues --- 0.07032 0.08022 0.08468 0.09362 0.12690 Eigenvalues --- 0.15557 0.15908 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16023 0.16067 0.16159 0.16666 0.17410 Eigenvalues --- 0.18567 0.19471 0.20632 0.22021 0.22374 Eigenvalues --- 0.22581 0.22974 0.23442 0.23521 0.23965 Eigenvalues --- 0.24214 0.24562 0.24771 0.24847 0.24990 Eigenvalues --- 0.25003 0.25083 0.25216 0.25964 0.26376 Eigenvalues --- 0.26450 0.28759 0.28901 0.29430 0.30631 Eigenvalues --- 0.31073 0.32952 0.34094 0.34503 0.34577 Eigenvalues --- 0.34592 0.34640 0.34906 0.35028 0.35356 Eigenvalues --- 0.35433 0.35494 0.35537 0.35542 0.35561 Eigenvalues --- 0.35626 0.35754 0.35816 0.36073 0.36445 Eigenvalues --- 0.37967 0.39550 0.40105 0.41940 0.42562 Eigenvalues --- 0.43093 0.43355 0.44725 0.45806 0.46707 Eigenvalues --- 0.46820 0.46889 0.47103 0.47210 0.47541 Eigenvalues --- 0.47815 0.48191 0.49628 0.50139 0.52867 Eigenvalues --- 0.53325 0.53593 0.54293 0.56184 0.60236 Eigenvalues --- 0.64882 0.67525 1.30509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.80447750D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50538 -0.33104 -0.14179 -0.02077 -0.02326 RFO-DIIS coefs: -0.05001 0.04524 0.02514 -0.00723 -0.00165 Iteration 1 RMS(Cart)= 0.00081376 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27711 -0.00001 -0.00002 -0.00003 -0.00005 3.27706 R2 3.24462 -0.00000 -0.00001 -0.00001 -0.00003 3.24460 R3 2.55777 -0.00001 -0.00004 -0.00001 -0.00005 2.55772 R4 2.53946 0.00004 0.00006 0.00004 0.00009 2.53955 R5 2.65578 0.00002 0.00008 0.00000 0.00008 2.65586 R6 1.84153 -0.00000 -0.00002 -0.00001 -0.00002 1.84151 R7 2.54747 0.00002 -0.00001 0.00006 0.00005 2.54752 R8 2.54206 -0.00003 -0.00001 -0.00006 -0.00006 2.54200 R9 2.73971 0.00001 0.00007 0.00000 0.00008 2.73978 R10 2.49364 -0.00001 -0.00002 -0.00000 -0.00003 2.49361 R11 2.56913 -0.00001 0.00004 -0.00003 0.00001 2.56914 R12 2.49564 0.00001 0.00001 0.00003 0.00004 2.49567 R13 2.45989 -0.00002 0.00002 -0.00003 -0.00001 2.45989 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61013 R15 2.18818 -0.00003 0.00002 -0.00003 -0.00001 2.18818 R16 2.04229 -0.00000 -0.00001 0.00001 -0.00000 2.04229 R17 2.04376 0.00000 -0.00000 0.00001 0.00000 2.04377 R18 2.92950 -0.00004 -0.00003 -0.00007 -0.00010 2.92940 R19 2.06204 0.00001 -0.00001 0.00004 0.00002 2.06206 R20 2.06251 0.00001 -0.00001 0.00002 0.00001 2.06252 R21 2.94797 -0.00002 0.00008 -0.00008 0.00001 2.94797 R22 2.88003 -0.00003 -0.00011 -0.00002 -0.00013 2.87990 R23 2.90004 -0.00002 -0.00006 -0.00004 -0.00010 2.89994 R24 2.84720 -0.00001 -0.00009 0.00004 -0.00004 2.84716 R25 2.06541 0.00001 -0.00003 0.00003 0.00000 2.06541 R26 2.06360 -0.00001 -0.00002 -0.00001 -0.00003 2.06356 R27 2.06357 0.00001 0.00001 0.00003 0.00003 2.06361 R28 2.06413 -0.00000 -0.00001 0.00001 -0.00000 2.06413 R29 2.58328 0.00000 0.00001 -0.00000 0.00001 2.58329 R30 2.04068 -0.00000 -0.00001 0.00000 -0.00001 2.04068 R31 2.78593 -0.00001 0.00003 -0.00003 -0.00000 2.78593 R32 2.71767 0.00003 -0.00001 0.00006 0.00005 2.71773 R33 2.64765 -0.00003 -0.00001 -0.00005 -0.00005 2.64760 R34 2.64651 -0.00003 -0.00002 -0.00003 -0.00006 2.64645 R35 2.61895 0.00001 0.00004 -0.00001 0.00003 2.61898 R36 2.04972 0.00000 -0.00002 0.00002 0.00000 2.04972 R37 2.64572 -0.00004 -0.00003 -0.00004 -0.00007 2.64565 R38 2.04849 -0.00000 -0.00002 0.00001 -0.00001 2.04848 R39 2.64388 -0.00002 -0.00001 -0.00002 -0.00003 2.64385 R40 2.62098 0.00001 0.00004 -0.00001 0.00003 2.62101 R41 2.04874 -0.00001 -0.00002 0.00000 -0.00002 2.04872 R42 2.04810 0.00000 -0.00001 0.00001 0.00000 2.04810 R43 2.63485 0.00000 0.00002 0.00000 0.00002 2.63488 R44 2.63592 0.00001 -0.00004 0.00004 0.00000 2.63592 R45 2.61996 -0.00002 -0.00004 -0.00002 -0.00006 2.61989 R46 2.04525 -0.00000 0.00002 -0.00002 -0.00000 2.04525 R47 2.61820 -0.00001 0.00002 -0.00003 -0.00002 2.61819 R48 2.62920 0.00000 -0.00002 0.00001 -0.00001 2.62920 R49 2.04715 -0.00001 0.00001 -0.00002 -0.00001 2.04714 R50 2.61679 0.00001 0.00004 0.00000 0.00004 2.61683 R51 2.04769 0.00000 -0.00001 0.00001 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00005 0.00005 -0.00000 1.56244 A2 1.86865 -0.00000 0.00022 -0.00019 0.00003 1.86869 A3 1.91398 0.00001 0.00006 -0.00003 0.00002 1.91401 A4 2.11166 -0.00001 -0.00019 0.00004 -0.00015 2.11151 A5 2.25554 0.00001 0.00011 -0.00003 0.00008 2.25562 A6 1.79085 -0.00002 -0.00011 0.00006 -0.00005 1.79080 A7 1.78720 -0.00001 -0.00012 0.00007 -0.00005 1.78715 A8 1.95438 0.00001 -0.00005 0.00003 -0.00002 1.95436 A9 2.00621 0.00002 0.00014 -0.00008 0.00006 2.00627 A10 2.12422 -0.00000 -0.00005 0.00006 0.00001 2.12424 A11 2.15274 -0.00001 -0.00009 0.00001 -0.00008 2.15266 A12 1.92651 0.00000 0.00003 -0.00002 0.00002 1.92653 A13 2.14306 0.00001 -0.00006 0.00008 0.00002 2.14308 A14 2.21359 -0.00001 0.00003 -0.00007 -0.00004 2.21355 A15 1.94476 0.00002 -0.00006 0.00009 0.00003 1.94479 A16 1.90246 -0.00001 0.00006 -0.00010 -0.00005 1.90241 A17 1.85985 -0.00002 -0.00013 -0.00004 -0.00017 1.85968 A18 1.93276 -0.00001 0.00013 -0.00009 0.00003 1.93279 A19 1.91812 0.00000 -0.00001 0.00008 0.00007 1.91818 A20 1.90413 0.00001 0.00001 0.00007 0.00008 1.90420 A21 1.91255 0.00001 -0.00009 0.00006 -0.00003 1.91252 A22 1.93174 -0.00002 -0.00013 -0.00012 -0.00025 1.93149 A23 1.86736 -0.00001 0.00005 -0.00010 -0.00005 1.86731 A24 1.91957 -0.00001 0.00007 -0.00000 0.00007 1.91963 A25 1.90659 -0.00000 0.00002 0.00009 0.00011 1.90671 A26 1.92522 0.00002 0.00008 0.00007 0.00015 1.92537 A27 1.93807 0.00001 0.00001 -0.00002 -0.00001 1.93806 A28 1.92741 -0.00000 -0.00033 0.00018 -0.00015 1.92726 A29 1.88701 -0.00000 0.00013 -0.00006 0.00007 1.88708 A30 1.91081 -0.00001 0.00017 -0.00010 0.00007 1.91088 A31 1.90980 0.00000 0.00001 0.00000 0.00001 1.90981 A32 1.88991 0.00000 0.00001 0.00000 0.00002 1.88993 A33 1.91754 0.00001 0.00017 -0.00004 0.00013 1.91767 A34 1.92422 -0.00000 -0.00010 0.00003 -0.00007 1.92415 A35 1.92873 -0.00000 -0.00010 0.00004 -0.00007 1.92866 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89985 A37 1.89911 -0.00000 0.00004 -0.00003 0.00001 1.89912 A38 1.89384 0.00000 -0.00002 0.00000 -0.00001 1.89383 A39 1.98790 0.00000 0.00007 -0.00004 0.00002 1.98792 A40 2.13704 -0.00001 -0.00001 -0.00002 -0.00002 2.13702 A41 2.15805 0.00001 -0.00005 0.00006 0.00001 2.15805 A42 1.92598 -0.00000 0.00005 -0.00005 0.00000 1.92598 A43 2.10953 0.00000 -0.00002 0.00002 -0.00000 2.10953 A44 2.24743 0.00000 -0.00003 0.00003 -0.00000 2.24743 A45 1.99399 -0.00001 -0.00002 0.00002 -0.00001 1.99399 A46 2.08484 -0.00000 0.00001 -0.00002 -0.00001 2.08483 A47 2.20427 0.00001 0.00001 0.00000 0.00002 2.20429 A48 2.11062 0.00001 0.00006 -0.00002 0.00004 2.11066 A49 2.09075 0.00000 -0.00003 0.00002 -0.00001 2.09074 A50 2.08181 -0.00001 -0.00003 -0.00000 -0.00003 2.08178 A51 2.10518 0.00001 0.00001 0.00001 0.00002 2.10519 A52 2.09818 -0.00000 -0.00001 0.00000 -0.00000 2.09818 A53 2.07968 -0.00000 -0.00000 -0.00001 -0.00001 2.07967 A54 2.08634 0.00001 -0.00001 0.00002 0.00001 2.08635 A55 2.10277 -0.00000 -0.00001 -0.00000 -0.00001 2.10277 A56 2.09404 -0.00001 0.00001 -0.00002 -0.00001 2.09403 A57 2.09017 0.00001 -0.00000 0.00003 0.00002 2.09019 A58 2.09131 0.00000 -0.00001 0.00002 0.00000 2.09131 A59 2.10170 -0.00002 0.00002 -0.00004 -0.00003 2.10167 A60 2.08658 0.00001 -0.00003 0.00003 0.00001 2.08659 A61 2.09372 -0.00001 0.00002 -0.00003 -0.00000 2.09371 A62 2.10288 -0.00000 0.00000 -0.00000 -0.00000 2.10288 A63 2.10471 0.00000 0.00003 -0.00001 0.00002 2.10473 A64 2.08371 -0.00001 -0.00007 0.00001 -0.00006 2.08365 A65 2.09475 0.00000 0.00004 -0.00000 0.00004 2.09478 A66 2.10655 -0.00001 0.00004 -0.00003 0.00001 2.10656 A67 2.12960 -0.00000 -0.00005 0.00002 -0.00003 2.12957 A68 2.04663 0.00001 0.00001 0.00001 0.00002 2.04665 A69 2.08799 -0.00001 -0.00001 -0.00003 -0.00004 2.08795 A70 2.09482 0.00001 0.00005 0.00003 0.00007 2.09489 A71 2.10037 -0.00000 -0.00004 0.00000 -0.00003 2.10033 A72 2.06802 -0.00001 -0.00002 -0.00001 -0.00003 2.06800 A73 2.07384 -0.00001 0.00001 -0.00005 -0.00004 2.07380 A74 2.14132 0.00002 0.00000 0.00006 0.00007 2.14139 A75 2.06244 -0.00001 0.00001 -0.00005 -0.00004 2.06241 A76 2.09749 0.00001 0.00001 0.00005 0.00005 2.09754 A77 2.12325 0.00000 -0.00002 -0.00000 -0.00002 2.12324 A78 2.07881 0.00001 -0.00001 0.00003 0.00002 2.07883 A79 2.12376 -0.00000 -0.00002 -0.00002 -0.00004 2.12372 A80 2.08062 -0.00000 0.00004 -0.00002 0.00002 2.08064 A81 2.07850 0.00001 -0.00002 0.00005 0.00003 2.07853 A82 2.05545 -0.00000 0.00002 -0.00002 0.00000 2.05545 A83 2.14917 -0.00001 -0.00000 -0.00003 -0.00003 2.14914 A84 3.14162 -0.00001 -0.00008 -0.00001 -0.00009 3.14154 A85 3.14204 -0.00000 -0.00028 0.00011 -0.00017 3.14186 D1 -0.00029 0.00000 -0.00041 0.00052 0.00011 -0.00018 D2 3.12065 0.00000 0.00013 0.00034 0.00047 3.12112 D3 0.00722 -0.00000 0.00034 -0.00049 -0.00015 0.00708 D4 -3.11235 -0.00000 0.00014 -0.00031 -0.00017 -3.11252 D5 1.23641 -0.00000 -0.00029 0.00030 0.00001 1.23642 D6 -0.88356 0.00001 -0.00023 0.00034 0.00011 -0.88345 D7 -2.98169 -0.00000 -0.00028 0.00038 0.00011 -2.98158 D8 0.00602 0.00000 0.00010 0.00011 0.00021 0.00623 D9 3.08562 -0.00001 -0.00033 -0.00021 -0.00053 3.08508 D10 -0.00723 -0.00000 -0.00007 -0.00018 -0.00025 -0.00748 D11 -3.14047 0.00000 0.00011 -0.00004 0.00007 -3.14040 D12 -3.08021 0.00001 0.00042 0.00016 0.00058 -3.07962 D13 0.06974 0.00001 0.00060 0.00030 0.00090 0.07064 D14 -1.57212 0.00000 0.00011 0.00003 0.00014 -1.57199 D15 2.57283 0.00000 -0.00005 0.00016 0.00010 2.57294 D16 0.52017 0.00001 -0.00002 0.00015 0.00013 0.52030 D17 1.49408 -0.00001 -0.00042 -0.00035 -0.00077 1.49331 D18 -0.64415 -0.00001 -0.00058 -0.00022 -0.00080 -0.64495 D19 -2.69682 -0.00000 -0.00055 -0.00023 -0.00078 -2.69759 D20 -0.00307 -0.00000 -0.00011 -0.00000 -0.00011 -0.00318 D21 3.13179 -0.00000 0.00001 -0.00013 -0.00013 3.13166 D22 -0.00107 -0.00000 0.00007 -0.00010 -0.00003 -0.00111 D23 -3.13581 0.00000 -0.00005 0.00003 -0.00002 -3.13582 D24 0.00492 0.00000 0.00000 0.00016 0.00017 0.00509 D25 3.13774 -0.00000 -0.00019 0.00002 -0.00017 3.13757 D26 -0.00673 -0.00000 0.00036 -0.00040 -0.00004 -0.00677 D27 -3.12739 -0.00000 -0.00019 -0.00022 -0.00040 -3.12780 D28 0.01265 -0.00000 -0.00009 0.00001 -0.00008 0.01257 D29 3.14118 0.00000 -0.00019 0.00019 -0.00000 3.14117 D30 0.94812 0.00000 -0.00010 -0.00019 -0.00029 0.94783 D31 3.07539 -0.00001 -0.00028 -0.00030 -0.00057 3.07482 D32 -1.09243 0.00001 -0.00012 -0.00016 -0.00028 -1.09271 D33 3.06883 -0.00000 0.00002 -0.00032 -0.00030 3.06853 D34 -1.08708 -0.00002 -0.00016 -0.00043 -0.00059 -1.08767 D35 1.02828 0.00000 -0.00001 -0.00029 -0.00030 1.02798 D36 -1.10937 0.00001 0.00010 -0.00025 -0.00014 -1.10951 D37 1.01790 -0.00001 -0.00007 -0.00035 -0.00043 1.01747 D38 3.13327 0.00001 0.00008 -0.00021 -0.00014 3.13313 D39 -1.01004 0.00001 0.00027 0.00011 0.00038 -1.00966 D40 1.11306 0.00000 0.00027 0.00009 0.00036 1.11342 D41 -3.10533 0.00000 0.00017 0.00016 0.00033 -3.10500 D42 -3.12586 0.00001 0.00042 0.00011 0.00054 -3.12532 D43 -1.00276 0.00000 0.00042 0.00009 0.00051 -1.00225 D44 1.06203 0.00000 0.00032 0.00016 0.00048 1.06252 D45 1.05316 0.00000 0.00030 -0.00004 0.00026 1.05342 D46 -3.10692 -0.00001 0.00030 -0.00006 0.00023 -3.10669 D47 -1.04213 -0.00000 0.00020 0.00000 0.00021 -1.04192 D48 -0.02065 -0.00001 -0.00020 -0.00008 -0.00028 -0.02093 D49 -3.13082 -0.00000 -0.00010 -0.00003 -0.00013 -3.13095 D50 2.04831 0.00000 -0.00026 -0.00002 -0.00027 2.04804 D51 -1.06186 0.00000 -0.00016 0.00004 -0.00012 -1.06198 D52 -2.12295 0.00000 -0.00011 0.00008 -0.00003 -2.12298 D53 1.05007 0.00001 -0.00001 0.00013 0.00012 1.05019 D54 1.01228 -0.00000 0.00064 0.00005 0.00069 1.01297 D55 3.10613 -0.00000 0.00069 0.00004 0.00074 3.10687 D56 -1.08352 -0.00000 0.00054 0.00009 0.00064 -1.08289 D57 -1.12050 0.00000 0.00094 -0.00009 0.00085 -1.11965 D58 0.97335 0.00000 0.00099 -0.00010 0.00089 0.97424 D59 3.06688 0.00000 0.00084 -0.00005 0.00079 3.06768 D60 3.09397 0.00000 0.00082 -0.00004 0.00078 3.09475 D61 -1.09536 0.00000 0.00087 -0.00004 0.00083 -1.09454 D62 0.99817 0.00000 0.00072 0.00001 0.00073 0.99889 D63 2.35244 -0.00000 -0.00175 0.00018 -0.00157 2.35087 D64 -0.81183 -0.00000 -0.00116 -0.00002 -0.00118 -0.81300 D65 -1.79160 -0.00000 -0.00184 0.00020 -0.00164 -1.79324 D66 1.32731 0.00000 -0.00125 0.00001 -0.00125 1.32607 D67 0.28943 -0.00000 -0.00173 0.00015 -0.00158 0.28785 D68 -2.87484 0.00000 -0.00114 -0.00005 -0.00118 -2.87603 D69 -0.01264 0.00000 -0.00022 0.00038 0.00016 -0.01248 D70 -3.14011 0.00000 -0.00011 0.00019 0.00008 -3.14004 D71 3.10471 0.00000 0.00000 0.00018 0.00018 3.10489 D72 -0.02277 0.00000 0.00011 -0.00001 0.00010 -0.02267 D73 2.85951 0.00000 0.00051 0.00018 0.00070 2.86020 D74 -0.28326 0.00000 0.00052 0.00019 0.00071 -0.28255 D75 -0.29687 0.00001 0.00040 0.00039 0.00078 -0.29609 D76 2.84355 0.00001 0.00040 0.00039 0.00079 2.84434 D77 3.12896 0.00000 0.00006 0.00002 0.00008 3.12904 D78 -0.03102 0.00000 0.00010 0.00000 0.00011 -0.03091 D79 -0.01147 0.00000 0.00006 0.00002 0.00007 -0.01140 D80 3.11174 0.00000 0.00010 -0.00000 0.00010 3.11184 D81 -3.13243 -0.00000 -0.00005 -0.00002 -0.00006 -3.13249 D82 0.00129 -0.00000 -0.00002 -0.00002 -0.00004 0.00126 D83 0.00801 -0.00000 -0.00004 -0.00001 -0.00006 0.00796 D84 -3.14145 -0.00000 -0.00002 -0.00001 -0.00003 -3.14148 D85 0.00702 -0.00000 -0.00003 -0.00001 -0.00004 0.00698 D86 3.13934 -0.00000 -0.00002 -0.00001 -0.00003 3.13931 D87 -3.11639 -0.00000 -0.00007 0.00000 -0.00006 -3.11645 D88 0.01593 -0.00000 -0.00006 0.00001 -0.00005 0.01588 D89 3.13871 -0.00000 -0.00003 0.00001 -0.00002 3.13869 D90 0.00095 0.00000 -0.00002 0.00001 -0.00001 0.00094 D91 0.00635 -0.00000 -0.00004 0.00000 -0.00003 0.00631 D92 -3.13141 0.00000 -0.00003 0.00001 -0.00003 -3.13144 D93 3.14107 0.00000 0.00004 -0.00001 0.00004 3.14111 D94 0.00300 0.00000 0.00002 0.00001 0.00003 0.00303 D95 -0.00435 0.00000 0.00004 -0.00001 0.00003 -0.00432 D96 3.14076 0.00000 0.00001 0.00001 0.00002 3.14078 D97 -0.00019 0.00000 -0.00001 0.00001 0.00000 -0.00019 D98 -3.13386 -0.00000 -0.00003 0.00001 -0.00002 -3.13388 D99 3.13786 0.00000 0.00002 -0.00001 0.00001 3.13787 D100 0.00419 -0.00000 -0.00000 -0.00001 -0.00002 0.00418 D101 -3.11107 0.00000 0.00007 0.00005 0.00012 -3.11095 D102 0.02590 0.00000 0.00011 -0.00002 0.00010 0.02600 D103 0.00055 -0.00000 -0.00002 0.00000 -0.00002 0.00053 D104 3.13752 -0.00000 0.00002 -0.00007 -0.00005 3.13747 D105 -0.01946 0.00000 -0.00009 0.00005 -0.00005 -0.01951 D106 3.10949 -0.00000 -0.00004 -0.00005 -0.00008 3.10941 D107 -3.13066 0.00000 0.00000 0.00010 0.00010 -3.13056 D108 -0.00170 0.00000 0.00006 0.00001 0.00006 -0.00164 D109 3.14035 -0.00000 0.00001 -0.00006 -0.00005 3.14030 D110 0.00091 0.00000 -0.00005 0.00003 -0.00002 0.00089 D111 0.00339 0.00000 -0.00003 0.00001 -0.00002 0.00337 D112 -3.13605 0.00000 -0.00009 0.00010 0.00001 -3.13604 D113 -3.14068 0.00000 0.00003 0.00002 0.00005 -3.14063 D114 0.00028 0.00000 -0.00004 0.00008 0.00004 0.00032 D115 -0.00125 0.00000 0.00009 -0.00007 0.00002 -0.00123 D116 3.13971 0.00000 0.00002 -0.00000 0.00001 3.13972 D117 0.00012 0.00000 -0.00006 0.00007 0.00002 0.00014 D118 3.14051 -0.00000 -0.00008 0.00005 -0.00003 3.14048 D119 -3.14083 0.00000 0.00002 0.00001 0.00003 -3.14080 D120 -0.00044 -0.00000 -0.00001 -0.00002 -0.00002 -0.00046 D121 3.13049 -0.00000 0.00004 -0.00013 -0.00010 3.13040 D122 0.00138 -0.00000 -0.00002 -0.00005 -0.00006 0.00132 D123 -0.00993 -0.00000 0.00006 -0.00011 -0.00005 -0.00998 D124 -3.13904 -0.00000 0.00001 -0.00002 -0.00001 -3.13905 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005800 0.000006 NO RMS Displacement 0.000814 0.000004 NO Predicted change in Energy=-8.854665D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963004 7.947211 6.664612 2 9 0 -2.011799 10.802862 2.889663 3 9 0 2.350470 9.530159 -0.057405 4 8 0 1.106989 8.410647 4.441947 5 7 0 1.134067 11.170397 5.057759 6 7 0 2.182465 10.900905 5.861242 7 7 0 2.701563 12.555806 4.413850 8 7 0 -0.482964 7.355729 6.490405 9 7 0 3.712651 4.225248 12.039444 10 6 0 3.095204 11.755813 5.440193 11 6 0 1.462156 12.153104 4.199782 12 6 0 -0.086916 10.392720 5.137938 13 6 0 -0.045058 9.172687 4.182535 14 6 0 -1.330205 8.307581 4.365795 15 6 0 -1.303130 7.079040 3.446614 16 6 0 -1.463179 7.860520 5.798432 17 6 0 -2.194577 7.256005 8.035643 18 6 0 -0.875898 7.013149 7.769471 19 6 0 2.938033 4.698449 11.320519 20 6 0 0.107552 6.424534 8.696708 21 6 0 -0.142196 6.373764 10.074383 22 6 0 0.780370 5.805573 10.938539 23 6 0 1.975768 5.285904 10.427634 24 6 0 2.241706 5.338750 9.055095 25 6 0 1.309498 5.906024 8.199001 26 6 0 0.060983 9.664541 2.744016 27 6 0 1.175274 9.353501 1.965729 28 6 0 1.265821 9.842938 0.671773 29 6 0 0.286480 10.641351 0.103443 30 6 0 -0.830085 10.957713 0.870870 31 6 0 -0.920428 10.467454 2.162790 32 1 0 4.075537 11.808493 5.892029 33 1 0 0.774546 12.537372 3.458700 34 1 0 0.974021 7.975479 5.303669 35 1 0 -2.195564 8.927668 4.118350 36 1 0 -2.751023 7.051535 8.938251 37 1 0 -1.055661 6.795642 10.479478 38 1 0 0.585766 5.769386 12.004324 39 1 0 3.170115 4.934765 8.667534 40 1 0 1.504530 5.944491 7.133581 41 1 0 1.965669 8.736775 2.373519 42 1 0 0.399850 11.003098 -0.911358 43 1 0 -1.629423 11.578455 0.483696 44 1 0 -0.935138 11.038006 4.903764 45 1 0 -0.171570 10.052524 6.171542 46 1 0 -0.415178 6.478704 3.655374 47 1 0 -2.190966 6.464754 3.610608 48 1 0 -1.282482 7.385782 2.398480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828019 0.000000 3 F 8.713452 5.416122 0.000000 4 O 4.660457 4.226005 4.800387 0.000000 5 N 5.454988 3.838255 5.507714 2.827751 0.000000 6 N 5.987116 5.141182 6.077627 3.061442 1.348091 7 N 7.641492 5.254688 5.410168 4.441373 2.188840 8 N 2.555543 5.213963 7.458573 2.799461 4.383943 9 N 9.343779 12.639337 13.278982 9.056986 10.179790 10 C 7.259927 5.787470 5.977603 4.017416 2.082072 11 C 6.583841 3.950688 5.078640 3.767064 1.345169 12 C 4.072239 2.987998 5.803142 2.416284 1.449831 13 C 4.022052 2.863051 4.882974 1.405423 2.479355 14 C 2.842615 2.978248 5.882751 2.440561 3.840205 15 C 3.723494 3.831351 5.624493 2.927890 5.027417 16 C 1.734145 4.173643 7.184875 2.957779 4.271951 17 C 1.716966 6.252577 9.556498 5.014797 5.938867 18 C 2.539527 6.282095 8.832031 4.117919 5.355003 19 C 8.188661 11.525798 12.375290 8.027944 9.184909 20 C 3.984505 7.575169 9.555631 4.800678 6.067858 21 C 4.696725 8.644797 10.900887 6.118307 7.057127 22 C 6.071731 9.876918 11.715312 7.007054 7.968062 23 C 6.755321 10.156698 11.317692 6.807881 8.010698 24 C 6.293448 9.271536 10.030822 5.657320 7.156372 25 C 4.977456 7.949787 9.076685 4.519912 6.132847 26 C 5.240686 2.369264 3.620465 2.355706 2.961844 27 C 6.417359 3.621013 2.346352 2.650526 3.586566 28 C 7.575675 4.072257 1.343874 4.036199 4.584363 29 C 7.801696 3.615411 2.349612 4.946907 5.054062 30 C 6.868763 2.344345 3.607705 4.795038 4.629597 31 C 5.548886 1.353489 4.062828 3.679054 3.618829 32 H 8.065199 6.861571 6.600183 4.739237 3.123366 33 H 6.731771 3.331074 4.887725 4.255250 2.134214 34 H 4.165709 4.768295 5.749153 0.974483 3.208362 35 H 2.834379 2.249398 6.202125 3.358405 4.122956 36 H 2.452877 7.155719 10.634408 6.078502 6.864194 37 H 4.417836 8.635815 11.406367 6.613401 7.302631 38 H 6.771205 10.731276 12.757073 8.027296 8.816254 39 H 7.120511 9.729881 9.895151 5.847549 7.487261 40 H 4.918301 7.347052 8.079783 3.672173 5.635279 41 H 6.582454 4.511693 2.585908 2.263202 3.717422 42 H 8.834169 4.505985 2.589151 5.989885 6.016429 43 H 7.291645 2.556645 4.508643 5.761138 5.359612 44 H 4.094610 2.295887 6.138569 3.359550 2.079148 45 H 3.530944 3.836688 6.740425 2.705914 2.048131 46 H 4.207545 4.672670 5.544810 2.582265 5.136032 47 H 3.481474 4.401255 6.593609 3.918436 5.940806 48 H 4.619441 3.528399 4.881400 3.306914 5.218697 6 7 8 9 10 6 N 0.000000 7 N 2.259005 0.000000 8 N 4.479802 6.441591 0.000000 9 N 9.223668 11.338880 7.628560 0.000000 10 C 1.319562 1.359530 5.767753 10.031988 0.000000 11 C 2.201658 1.320653 5.660852 11.374354 2.088852 12 C 2.435469 3.602618 3.348035 10.005259 3.474949 13 C 3.281258 4.363820 2.969741 10.016414 4.256230 14 C 4.615252 5.857037 2.477461 10.048918 5.712170 15 C 5.708454 6.853326 3.164474 10.350793 6.722492 16 C 4.747484 6.427118 1.301715 8.885643 6.006705 17 C 6.096869 8.073257 2.308100 7.753145 7.413935 18 C 5.301846 7.401315 1.381219 6.860019 6.609694 19 C 8.297291 10.464036 6.488016 1.157932 9.187455 20 C 5.690609 7.916076 2.466497 5.385860 6.924846 21 C 6.606785 8.851341 3.731658 4.830884 7.805314 22 C 7.328521 9.582703 4.876975 3.508232 8.425891 23 C 7.240365 9.462762 5.082451 2.596091 8.245449 24 C 6.414185 8.592935 4.250843 3.508548 7.414491 25 C 5.583550 7.777199 2.869471 4.832097 6.709680 26 C 3.968171 4.256809 4.434177 11.372141 4.566102 27 C 4.310906 4.310175 5.216659 11.585206 4.639950 28 C 5.374953 4.839850 6.565131 12.913922 5.453766 29 C 6.067485 5.298808 7.223617 13.977595 6.132850 30 C 5.829451 5.251585 6.683858 13.809402 6.076477 31 C 4.847100 4.748400 5.348127 12.568964 5.341024 32 H 2.099615 2.152044 6.400397 9.768726 1.080732 33 H 3.229934 2.150824 6.133677 12.302563 3.150016 34 H 3.213929 4.975497 1.978696 8.181381 4.336933 35 H 5.108667 6.101849 3.321240 10.943651 6.143118 36 H 6.973158 8.972062 3.350906 7.706126 8.279192 37 H 6.976155 9.169954 4.068707 5.637129 8.199230 38 H 8.162071 10.399394 5.836263 3.487550 9.231599 39 H 6.666749 8.740345 4.893459 3.488200 7.546393 40 H 5.161829 7.248401 2.520992 5.647928 6.258536 41 H 4.110313 4.391980 4.985162 10.809067 4.449149 42 H 7.004018 6.005549 8.298720 14.987901 6.940728 43 H 6.626278 5.929482 7.431443 14.701793 6.849848 44 H 3.264202 3.971062 4.034978 10.905666 4.128761 45 H 2.521412 4.196522 2.733376 9.136553 3.756046 46 H 5.582962 6.871720 2.968362 9.612995 6.584546 47 H 6.623571 7.853850 3.464729 10.531542 7.699759 48 H 6.029318 6.831068 4.169411 11.308781 6.892992 11 12 13 14 15 11 C 0.000000 12 C 2.525611 0.000000 13 C 3.339892 1.550171 0.000000 14 C 4.755301 2.547505 1.559999 0.000000 15 C 5.827537 3.914106 2.551016 1.534580 0.000000 16 C 5.435029 2.956753 2.518724 1.506650 2.483420 17 C 7.215754 4.762133 4.810462 3.914172 4.678160 18 C 6.680442 4.355337 4.268490 3.669736 4.344417 19 C 10.414172 8.933048 8.936915 8.922549 9.254893 20 C 7.407686 5.333776 5.287097 4.936580 5.475572 21 C 8.395573 6.365811 6.523593 6.143207 6.765537 22 C 9.282609 7.445876 7.593575 7.342720 7.879824 23 C 9.284846 7.636434 7.628373 7.536968 7.918406 24 C 8.403403 6.805087 6.608343 6.600155 6.859266 25 C 7.419102 5.608077 5.351440 5.237269 5.548601 26 C 3.205540 2.506588 1.523976 2.531188 3.006537 27 C 3.593198 3.568755 2.536953 3.623767 3.675415 28 C 4.221642 4.698807 3.806979 4.768907 4.683843 29 C 4.521902 5.054442 4.348089 5.121308 5.137481 30 C 4.214853 4.367996 3.843138 4.414501 4.679992 31 C 3.559137 3.090604 2.553833 3.112266 3.643626 32 H 3.132445 4.460838 5.181616 6.618748 7.568212 33 H 1.081514 2.856833 3.537909 4.810815 5.840400 34 H 4.348493 2.645016 1.931003 2.509853 3.072080 35 H 4.877395 2.762668 2.165371 1.092969 2.159882 36 H 8.138179 5.718685 5.868421 4.950124 5.679368 37 H 8.629970 6.512256 6.806111 6.303845 7.042920 38 H 10.120810 8.305118 8.553408 8.274087 8.861012 39 H 8.659235 7.270184 6.957912 7.080518 7.201794 40 H 6.867011 5.128551 4.640166 4.613086 4.771151 41 H 3.906413 3.820638 2.739632 3.875069 3.818987 42 H 5.345536 6.099466 5.431030 6.173106 6.106577 43 H 4.867995 5.044528 4.688213 5.085159 5.397229 44 H 2.736066 1.091197 2.189024 2.810820 4.234632 45 H 3.311998 1.091437 2.178593 2.765499 4.188945 46 H 6.001631 4.198247 2.769915 2.164893 1.091990 47 H 6.785997 4.710487 3.502132 2.169615 1.092015 48 H 5.788358 4.239775 2.811957 2.173090 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.430123 0.000000 18 C 2.224394 1.367019 0.000000 19 C 7.737105 6.608720 5.702092 0.000000 20 C 3.595728 2.535380 1.474250 4.227927 0.000000 21 C 4.715845 3.024413 2.501949 3.721202 1.401049 22 C 5.973024 4.402371 3.774183 2.455024 2.421075 23 C 6.315419 5.195642 4.263943 1.438159 2.789769 24 C 5.539978 4.939206 3.765090 2.454995 2.421153 25 C 4.155782 3.758680 2.487203 3.722128 1.400442 26 C 3.860961 6.236178 5.758717 10.319685 6.777490 27 C 4.886720 7.252533 6.585436 10.596646 7.417880 28 C 6.136779 8.537749 7.935489 11.943946 8.799242 29 C 6.574741 8.974186 8.560546 12.968099 9.573806 30 C 5.854423 8.179147 7.946846 12.750382 9.092448 31 C 4.506503 6.813755 6.585520 11.490567 7.752034 32 H 6.802398 8.039562 7.144006 9.017491 7.252458 33 H 5.688120 7.593218 7.198872 11.310950 8.077649 34 H 2.489568 4.245155 3.229312 7.127324 3.830001 35 H 2.120817 4.259066 4.328693 9.803639 5.703629 36 H 3.488762 1.079880 2.209890 6.601331 2.936482 37 H 4.817907 2.735214 2.724658 4.588590 2.160799 38 H 6.861787 5.068607 4.649451 2.673510 3.405618 39 H 6.185402 5.879401 4.636423 2.673581 3.405811 40 H 3.776385 4.027056 2.685670 4.597608 2.150664 41 H 4.924921 7.180528 6.337325 9.864196 6.984395 42 H 7.639892 10.040945 9.638672 13.993204 10.647235 43 H 6.488227 8.719798 8.630894 13.624715 9.850561 44 H 3.343003 5.069357 4.941179 9.816627 6.062817 45 H 2.571448 3.922748 3.505318 8.052808 4.429073 46 H 2.756885 4.791369 4.174169 8.553816 5.068652 47 H 2.695258 4.495223 4.396167 9.427046 5.581507 48 H 3.437688 5.711950 5.399232 10.229237 6.521033 21 22 23 24 25 21 C 0.000000 22 C 1.385906 0.000000 23 C 2.407072 1.400020 0.000000 24 C 2.791629 2.429154 1.399064 0.000000 25 C 2.417282 2.791977 2.407336 1.386978 0.000000 26 C 8.037710 9.086219 9.048583 7.955988 6.741077 27 C 8.738696 9.656866 9.422843 8.216727 7.124380 28 C 10.120610 11.042757 10.791080 9.566617 8.494726 29 C 10.854294 11.875520 11.752592 10.586433 9.434402 30 C 10.304873 11.423487 11.461848 10.391832 9.154173 31 C 8.941881 10.081648 10.175660 9.154593 7.887653 32 H 8.050940 8.506494 8.217354 7.431386 6.914640 33 H 9.088330 10.063059 10.128809 9.235387 8.168930 34 H 5.154720 6.041337 5.873017 4.757369 3.574652 35 H 6.798019 8.069612 8.394612 7.545936 6.169887 36 H 2.925089 4.245505 5.261013 5.279643 4.283283 37 H 1.084666 2.135880 3.386968 3.876085 3.403817 38 H 2.149390 1.084010 2.156806 3.409625 3.875944 39 H 3.875738 3.409788 2.155856 1.084135 2.150526 40 H 3.397690 3.875747 3.392137 2.145360 1.083807 41 H 8.326477 9.129975 8.762270 7.501082 6.509989 42 H 11.933609 12.945235 12.796193 11.610661 10.478848 43 H 11.012807 12.183473 12.307538 11.286649 10.016969 44 H 7.008509 8.169445 8.489593 7.733525 6.498786 45 H 5.363423 6.455002 6.741368 6.029797 4.847434 46 H 6.425667 7.411271 7.280309 6.124991 4.893569 47 H 6.781307 7.934856 8.076089 7.110479 5.798171 48 H 7.825849 8.926647 8.915885 7.805176 6.523350 26 27 28 29 30 26 C 0.000000 27 C 1.394317 0.000000 28 C 2.403674 1.386388 0.000000 29 C 2.824470 2.432411 1.385485 0.000000 30 C 2.444375 2.791716 2.382264 1.391311 0.000000 31 C 1.394869 2.381532 2.718977 2.393278 1.384764 32 H 5.533820 5.463912 6.245717 7.016188 7.071138 33 H 3.045177 3.539291 3.907465 3.884695 3.430310 34 H 3.199750 3.616806 5.002701 5.884041 5.638991 35 H 2.742951 4.022146 4.969688 5.021626 4.065924 36 H 7.287230 8.326518 9.605291 10.008348 9.166834 37 H 8.325554 9.165349 10.529310 11.146879 10.473732 38 H 10.059868 10.675523 12.061635 12.862993 12.364351 39 H 8.193019 8.271566 9.573333 10.687569 10.633224 40 H 5.932191 6.199713 7.550486 8.542071 8.354900 41 H 2.150778 1.082297 2.146934 3.405926 3.873856 42 H 3.907470 3.405890 2.145269 1.083298 2.165903 43 H 3.410217 3.874683 3.380803 2.166435 1.083590 44 H 2.746484 3.990419 4.917536 4.969182 4.035061 45 H 3.457245 4.471183 5.688363 6.113783 5.417576 46 H 3.347665 3.694441 4.800594 5.516898 5.290286 47 H 4.007605 4.730968 5.656700 5.990151 5.435517 48 H 2.667778 3.178012 3.938653 4.281071 3.911131 31 32 33 34 35 31 C 0.000000 32 H 6.376933 0.000000 33 H 2.972689 4.165200 0.000000 34 H 4.434411 4.965638 4.924893 0.000000 35 H 2.796628 7.125433 4.720875 3.515382 0.000000 36 H 7.805539 8.860589 8.517601 5.285812 5.201908 37 H 9.092182 8.514843 9.252483 5.683363 6.805061 38 H 11.008917 9.274129 10.902705 7.065152 8.938631 39 H 9.468626 7.468022 9.522098 5.038289 8.088810 40 H 7.144675 6.522120 7.583120 2.784767 5.628646 41 H 3.371827 5.125125 4.128066 3.185705 4.516275 42 H 3.388279 7.774664 4.646697 6.937053 6.028395 43 H 2.134562 7.864448 3.943252 6.556790 4.534082 44 H 2.799765 5.164996 2.694315 3.630962 2.580518 45 H 4.099152 4.604288 3.798568 2.525806 3.094745 46 H 4.288731 7.319549 6.177507 2.624326 3.062930 47 H 4.442078 8.545730 6.759737 3.894341 2.514711 48 H 3.111806 7.776479 5.647506 3.725544 2.483764 36 37 38 39 40 36 H 0.000000 37 H 2.305453 0.000000 38 H 4.709445 2.464273 0.000000 39 H 6.293955 4.960159 4.302281 0.000000 40 H 4.753116 4.298146 4.959731 2.479260 0.000000 41 H 8.257295 8.865833 10.171624 7.451214 5.537841 42 H 11.070575 12.229977 13.937042 11.672797 9.567176 43 H 9.655593 11.095952 13.091112 11.582287 9.261975 44 H 5.955373 7.007193 8.971592 8.262482 6.071899 45 H 4.828477 5.472404 7.276001 6.602143 4.539908 46 H 5.804575 6.861418 8.438601 6.352938 4.008564 47 H 5.389040 6.969920 8.868385 7.526922 5.132125 48 H 6.710956 8.105692 9.918434 8.070573 5.680311 41 42 43 44 45 41 H 0.000000 42 H 4.287007 0.000000 43 H 4.956941 2.528866 0.000000 44 H 4.484695 5.966494 4.506786 0.000000 45 H 4.552358 7.169210 6.066744 1.778052 0.000000 46 H 3.522850 6.479927 6.127103 4.755635 4.377514 47 H 4.895926 6.910649 6.020204 4.915688 4.848550 48 H 3.517996 5.183652 4.622259 4.442503 4.752014 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776173 1.772820 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358988 0.0722505 0.0650764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926849763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000784 0.000403 -0.000284 Rot= 1.000000 -0.000010 -0.000010 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2335 2303. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268859 A.U. after 7 cycles NFock= 7 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 0.000007567 0.000005662 -0.000001892 2 9 0.000000277 -0.000002672 0.000002666 3 9 0.000003702 0.000002847 -0.000003625 4 8 0.000017281 -0.000000326 -0.000003189 5 7 -0.000027657 0.000010750 -0.000003889 6 7 0.000008675 0.000005888 0.000012135 7 7 0.000000296 -0.000011683 0.000005428 8 7 -0.000020701 0.000003681 0.000001832 9 7 -0.000015749 0.000006866 -0.000013538 10 6 -0.000000579 0.000008866 -0.000007921 11 6 -0.000014677 -0.000012148 0.000011153 12 6 0.000016956 -0.000022094 -0.000014442 13 6 -0.000021121 0.000012889 -0.000000402 14 6 0.000025903 0.000009879 0.000004831 15 6 -0.000007216 -0.000000926 0.000003878 16 6 -0.000003672 -0.000020554 0.000004773 17 6 -0.000002708 -0.000010368 -0.000002468 18 6 0.000006706 0.000000670 0.000004239 19 6 0.000027377 -0.000006310 0.000019629 20 6 0.000003380 0.000000194 0.000000456 21 6 0.000006086 -0.000007734 -0.000008375 22 6 -0.000000404 0.000001887 -0.000014772 23 6 -0.000004285 -0.000001214 0.000000863 24 6 -0.000014046 0.000007884 0.000000247 25 6 0.000003795 0.000001509 0.000004222 26 6 0.000004770 -0.000001008 -0.000006060 27 6 0.000009956 -0.000006088 0.000003795 28 6 -0.000017561 0.000007228 0.000010100 29 6 0.000015300 0.000000716 -0.000013831 30 6 0.000002453 -0.000004428 0.000008974 31 6 -0.000008035 0.000009910 -0.000000172 32 1 -0.000001536 0.000004198 0.000002083 33 1 0.000002522 0.000008032 -0.000000972 34 1 0.000002637 -0.000004725 0.000003843 35 1 -0.000005275 0.000005893 -0.000001103 36 1 -0.000000333 -0.000003001 -0.000002983 37 1 -0.000002039 -0.000001545 0.000001863 38 1 0.000000856 -0.000002054 0.000001797 39 1 0.000004061 0.000000321 0.000000984 40 1 0.000003134 0.000000392 -0.000001496 41 1 -0.000001977 0.000006115 -0.000000120 42 1 -0.000001179 0.000000480 0.000003675 43 1 -0.000004013 -0.000000580 0.000000503 44 1 -0.000008050 0.000003456 -0.000008887 45 1 0.000000759 0.000000603 0.000004545 46 1 0.000003180 0.000003056 -0.000001555 47 1 0.000001257 -0.000005174 -0.000002463 48 1 0.000003929 -0.000005238 -0.000004359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027657 RMS 0.000008465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022188 RMS 0.000004978 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= -7.93D-08 DEPred=-8.85D-08 R= 8.96D-01 Trust test= 8.96D-01 RLast= 5.20D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00294 0.00307 0.00703 0.00916 Eigenvalues --- 0.01038 0.01103 0.01250 0.01445 0.01636 Eigenvalues --- 0.01782 0.01796 0.01872 0.02092 0.02101 Eigenvalues --- 0.02150 0.02156 0.02185 0.02186 0.02187 Eigenvalues --- 0.02204 0.02209 0.02216 0.02219 0.02233 Eigenvalues --- 0.02241 0.02260 0.02265 0.02266 0.02305 Eigenvalues --- 0.02379 0.02462 0.02506 0.02569 0.03046 Eigenvalues --- 0.04028 0.04516 0.04856 0.05022 0.05459 Eigenvalues --- 0.05617 0.05659 0.05871 0.05928 0.06657 Eigenvalues --- 0.07033 0.08233 0.08488 0.09377 0.12669 Eigenvalues --- 0.15540 0.15934 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16022 0.16089 0.16337 0.16642 0.17552 Eigenvalues --- 0.18551 0.19562 0.20706 0.22030 0.22274 Eigenvalues --- 0.22581 0.22990 0.23289 0.23527 0.24017 Eigenvalues --- 0.24181 0.24596 0.24753 0.24793 0.24992 Eigenvalues --- 0.25000 0.25126 0.25204 0.25939 0.26022 Eigenvalues --- 0.26525 0.28249 0.29096 0.29558 0.30667 Eigenvalues --- 0.31018 0.33026 0.34027 0.34529 0.34578 Eigenvalues --- 0.34608 0.34642 0.34855 0.35077 0.35357 Eigenvalues --- 0.35434 0.35493 0.35541 0.35542 0.35574 Eigenvalues --- 0.35619 0.35771 0.35826 0.36073 0.36629 Eigenvalues --- 0.38372 0.39526 0.39942 0.41937 0.42543 Eigenvalues --- 0.42955 0.43431 0.44530 0.45805 0.46716 Eigenvalues --- 0.46801 0.46974 0.47049 0.47194 0.47356 Eigenvalues --- 0.47828 0.48174 0.49665 0.50099 0.52907 Eigenvalues --- 0.53280 0.53643 0.54221 0.56130 0.60186 Eigenvalues --- 0.64946 0.67737 1.30190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.70241290D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79932 0.42640 -0.19061 -0.05113 -0.02406 RFO-DIIS coefs: 0.00884 0.03124 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036176 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27706 -0.00000 0.00000 -0.00002 -0.00001 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 -0.00001 -0.00000 -0.00001 2.55771 R4 2.53955 0.00000 0.00002 0.00001 0.00003 2.53958 R5 2.65586 0.00002 0.00002 0.00003 0.00005 2.65591 R6 1.84151 0.00001 0.00000 0.00000 0.00001 1.84151 R7 2.54752 0.00002 0.00000 0.00003 0.00003 2.54755 R8 2.54200 -0.00001 -0.00001 -0.00001 -0.00002 2.54198 R9 2.73978 -0.00001 0.00002 -0.00002 -0.00001 2.73978 R10 2.49361 0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56914 -0.00001 0.00001 -0.00002 -0.00002 2.56912 R12 2.49567 0.00000 0.00001 -0.00001 0.00001 2.49568 R13 2.45989 -0.00001 0.00001 -0.00003 -0.00002 2.45987 R14 2.61013 -0.00000 0.00000 -0.00001 -0.00001 2.61012 R15 2.18818 -0.00002 0.00001 -0.00002 -0.00001 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92940 -0.00002 -0.00001 -0.00005 -0.00006 2.92934 R19 2.06206 0.00001 -0.00000 0.00002 0.00002 2.06208 R20 2.06252 0.00000 -0.00001 0.00001 0.00001 2.06253 R21 2.94797 -0.00000 0.00002 -0.00004 -0.00002 2.94795 R22 2.87990 -0.00000 -0.00003 0.00001 -0.00002 2.87988 R23 2.89994 0.00000 -0.00001 0.00000 -0.00000 2.89993 R24 2.84716 0.00001 -0.00001 0.00002 0.00001 2.84717 R25 2.06541 0.00001 -0.00000 0.00002 0.00002 2.06543 R26 2.06356 -0.00000 -0.00000 -0.00000 -0.00001 2.06356 R27 2.06361 0.00000 0.00000 0.00001 0.00001 2.06362 R28 2.06413 0.00000 -0.00001 0.00001 0.00000 2.06414 R29 2.58329 0.00000 -0.00000 0.00001 0.00000 2.58329 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78593 -0.00000 0.00001 -0.00002 -0.00001 2.78592 R32 2.71773 0.00001 -0.00000 0.00003 0.00003 2.71775 R33 2.64760 -0.00001 -0.00000 -0.00002 -0.00002 2.64758 R34 2.64645 -0.00000 -0.00001 -0.00000 -0.00001 2.64644 R35 2.61898 -0.00001 0.00002 -0.00002 -0.00000 2.61898 R36 2.04972 0.00000 -0.00000 0.00001 0.00001 2.04973 R37 2.64565 -0.00001 -0.00001 -0.00001 -0.00002 2.64563 R38 2.04848 0.00000 -0.00001 0.00001 0.00000 2.04848 R39 2.64385 -0.00000 -0.00001 -0.00000 -0.00001 2.64384 R40 2.62101 -0.00001 0.00002 -0.00002 -0.00000 2.62101 R41 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00001 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63592 0.00000 -0.00002 0.00002 0.00000 2.63593 R45 2.61989 0.00000 -0.00001 0.00000 -0.00001 2.61988 R46 2.04525 -0.00000 0.00000 -0.00001 -0.00001 2.04524 R47 2.61819 -0.00001 0.00000 -0.00002 -0.00001 2.61818 R48 2.62920 0.00001 -0.00000 0.00001 0.00001 2.62921 R49 2.04714 -0.00000 0.00000 -0.00001 -0.00001 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-0.00004 -0.00000 -0.00123 D116 3.13972 0.00000 0.00001 0.00001 0.00002 3.13974 D117 0.00014 0.00000 -0.00003 0.00004 0.00001 0.00015 D118 3.14048 0.00000 -0.00003 0.00005 0.00003 3.14050 D119 -3.14080 -0.00000 0.00000 -0.00001 -0.00001 -3.14081 D120 -0.00046 0.00000 0.00001 0.00000 0.00001 -0.00046 D121 3.13040 -0.00000 0.00004 -0.00004 0.00000 3.13040 D122 0.00132 -0.00000 -0.00001 -0.00002 -0.00003 0.00129 D123 -0.00998 -0.00000 0.00004 -0.00005 -0.00001 -0.00998 D124 -3.13905 -0.00000 -0.00001 -0.00003 -0.00004 -3.13910 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001820 0.000006 NO RMS Displacement 0.000362 0.000004 NO Predicted change in Energy=-2.203608D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962976 7.947203 6.664641 2 9 0 -2.011725 10.802851 2.889896 3 9 0 2.350398 9.530340 -0.057461 4 8 0 1.107141 8.410611 4.441940 5 7 0 1.134145 11.170540 5.057540 6 7 0 2.182685 10.901219 5.860921 7 7 0 2.701593 12.555677 4.412948 8 7 0 -0.482936 7.355764 6.490567 9 7 0 3.712450 4.225108 12.039705 10 6 0 3.095380 11.755959 5.439438 11 6 0 1.462106 12.153010 4.199263 12 6 0 -0.086733 10.392728 5.137943 13 6 0 -0.044924 9.172694 4.182589 14 6 0 -1.330094 8.307656 4.365922 15 6 0 -1.303180 7.079121 3.446732 16 6 0 -1.463110 7.860540 5.798544 17 6 0 -2.194677 7.255765 8.035627 18 6 0 -0.875947 7.013053 7.769570 19 6 0 2.937903 4.698354 11.320743 20 6 0 0.107474 6.424429 8.696828 21 6 0 -0.142522 6.373216 10.074430 22 6 0 0.780023 5.805036 10.938615 23 6 0 1.975646 5.285805 10.427823 24 6 0 2.241821 5.339090 9.055351 25 6 0 1.309642 5.906356 8.199223 26 6 0 0.061056 9.664558 2.744079 27 6 0 1.175320 9.353565 1.965732 28 6 0 1.265772 9.843068 0.671800 29 6 0 0.286411 10.641490 0.103534 30 6 0 -0.830120 10.957800 0.871040 31 6 0 -0.920392 10.467501 2.162950 32 1 0 4.075804 11.808732 5.891066 33 1 0 0.774404 12.537158 3.458203 34 1 0 0.974243 7.975464 5.303687 35 1 0 -2.195426 8.927820 4.118529 36 1 0 -2.751196 7.051196 8.938165 37 1 0 -1.056174 6.794745 10.479474 38 1 0 0.585220 5.768516 12.004354 39 1 0 3.170408 4.935441 8.667866 40 1 0 1.504881 5.945160 7.133851 41 1 0 1.965758 8.736854 2.373448 42 1 0 0.399711 11.003270 -0.911258 43 1 0 -1.629500 11.578531 0.483928 44 1 0 -0.935032 11.037936 4.903787 45 1 0 -0.171212 10.052626 6.171596 46 1 0 -0.415296 6.478687 3.655478 47 1 0 -2.191087 6.464925 3.610727 48 1 0 -1.282497 7.385841 2.398590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827867 0.000000 3 F 8.713491 5.416117 0.000000 4 O 4.660580 4.225989 4.800426 0.000000 5 N 5.455189 3.838017 5.507519 2.827879 0.000000 6 N 5.987488 5.140986 6.077391 3.061605 1.348106 7 N 7.641695 5.254280 5.409303 4.441248 2.188834 8 N 2.555524 5.213869 7.458769 2.799628 4.384180 9 N 9.343801 12.639299 13.279386 9.057157 10.180241 10 C 7.260264 5.787150 5.976979 4.017393 2.082067 11 C 6.583939 3.950300 5.078106 3.767020 1.345156 12 C 4.072368 2.987894 5.803063 2.416308 1.449827 13 C 4.022119 2.863000 4.882981 1.405450 2.479342 14 C 2.842594 2.978132 5.882797 2.440593 3.840172 15 C 3.723363 3.831223 5.624631 2.927961 5.027422 16 C 1.734138 4.173536 7.184975 2.957895 4.272110 17 C 1.716966 6.252506 9.556646 5.015003 5.939320 18 C 2.539527 6.282020 8.832239 4.118121 5.355397 19 C 8.188692 11.525748 12.375652 8.028105 9.185338 20 C 3.984506 7.575094 9.555887 4.800867 6.068282 21 C 4.696707 8.644832 10.901253 6.118626 7.057860 22 C 6.071720 9.876937 11.715702 7.007340 7.968757 23 C 6.755336 10.156636 11.318025 6.808047 8.011127 24 C 6.293462 9.271363 10.031037 5.657323 7.156483 25 C 4.977476 7.949597 9.076853 4.519898 6.132912 26 C 5.240695 2.369260 3.620460 2.355719 2.961691 27 C 6.417406 3.621018 2.346353 2.650550 3.586415 28 C 7.575669 4.072238 1.343888 4.036218 4.584128 29 C 7.801655 3.615423 2.349600 4.946937 5.053783 30 C 6.868666 2.344350 3.607694 4.795047 4.629296 31 C 5.548808 1.353484 4.062828 3.679060 3.618569 32 H 8.065622 6.861256 6.599475 4.739214 3.123365 33 H 6.731786 3.330662 4.887188 4.255214 2.134230 34 H 4.165896 4.768281 5.749205 0.974486 3.208531 35 H 2.834331 2.249228 6.202132 3.358430 4.122813 36 H 2.452873 7.155647 10.634552 6.078718 6.864701 37 H 4.417805 8.635953 11.406806 6.613832 7.303591 38 H 6.771182 10.731355 12.757529 8.027650 8.817108 39 H 7.120535 9.729643 9.895294 5.847421 7.487141 40 H 4.918342 7.346757 8.079813 3.671924 5.634990 41 H 6.582577 4.511700 2.585901 2.263254 3.717360 42 H 8.834108 4.505992 2.589146 5.989914 6.016139 43 H 7.291496 2.556650 4.508634 5.761144 5.359302 44 H 4.094606 2.295711 6.138475 3.359555 2.079115 45 H 3.531268 3.836649 6.740360 2.705939 2.048123 46 H 4.207407 4.672590 5.545049 2.582376 5.136150 47 H 3.481286 4.401064 6.593744 3.918535 5.940812 48 H 4.619344 3.528330 4.881494 3.306933 5.218633 6 7 8 9 10 6 N 0.000000 7 N 2.259009 0.000000 8 N 4.480205 6.441803 0.000000 9 N 9.224316 11.339649 7.628578 0.000000 10 C 1.319561 1.359521 5.768096 10.032847 0.000000 11 C 2.201663 1.320656 5.660992 11.374894 2.088844 12 C 2.435471 3.602600 3.348092 10.005381 3.474930 13 C 3.281286 4.363599 2.969824 10.016523 4.256106 14 C 4.615323 5.856825 2.477477 10.048950 5.712097 15 C 5.708590 6.853061 3.164532 10.350899 6.722427 16 C 4.747782 6.427203 1.301705 8.885656 6.006919 17 C 6.097539 8.073806 2.308088 7.753172 7.414624 18 C 5.302453 7.401782 1.381216 6.860035 6.610303 19 C 8.297924 10.464750 6.488032 1.157925 9.188272 20 C 5.691268 7.916647 2.466487 5.385878 6.925561 21 C 6.607803 8.852355 3.731670 4.830888 7.806477 22 C 7.329497 9.583732 4.876982 3.508233 8.427059 23 C 7.241017 9.463443 5.082454 2.596099 8.246252 24 C 6.414450 8.593161 4.250811 3.508571 7.414823 25 C 5.583773 7.777331 2.869430 4.832119 6.709928 26 C 3.968041 4.256305 4.434256 11.372289 4.565747 27 C 4.310743 4.309512 5.216814 11.585466 4.639478 28 C 5.374699 4.839010 6.565266 12.914216 5.453164 29 C 6.067192 5.297949 7.223716 13.977835 6.132228 30 C 5.829160 5.250840 6.683882 13.809531 6.075925 31 C 4.846874 4.747815 5.348134 12.569048 5.340592 32 H 2.099617 2.152026 6.400816 9.769808 1.080733 33 H 3.229955 2.150800 6.133758 12.303027 3.149999 34 H 3.214170 4.975491 1.978909 8.181496 4.337027 35 H 5.108629 6.101543 3.321227 10.943652 6.142948 36 H 6.973901 8.972726 3.350896 7.706169 8.279996 37 H 6.977419 9.171253 4.068750 5.637120 8.200671 38 H 8.163229 10.400675 5.836280 3.487539 9.233011 39 H 6.666712 8.740258 4.893416 3.488220 7.546380 40 H 5.161617 7.248060 2.520919 5.647950 6.258283 41 H 4.110231 4.391403 4.985397 10.809409 4.448746 42 H 7.003700 6.004648 8.298818 14.988167 6.940066 43 H 6.625976 5.928776 7.431425 14.701879 6.849310 44 H 3.264193 3.971083 4.034929 10.905734 4.128765 45 H 2.521400 4.196560 2.733493 9.136602 3.756065 46 H 5.583213 6.871576 2.968428 9.613124 6.584600 47 H 6.623741 7.853606 3.464802 10.531676 7.699737 48 H 6.029353 6.830653 4.169470 11.308883 6.892786 11 12 13 14 15 11 C 0.000000 12 C 2.525592 0.000000 13 C 3.339715 1.550139 0.000000 14 C 4.755092 2.547448 1.559988 0.000000 15 C 5.827303 3.914069 2.551028 1.534579 0.000000 16 C 5.435060 2.956820 2.518791 1.506656 2.483388 17 C 7.216146 4.762409 4.810609 3.914168 4.678026 18 C 6.680774 4.355516 4.268616 3.669750 4.344401 19 C 10.414670 8.933159 8.937014 8.922578 9.254992 20 C 7.408088 5.333927 5.287206 4.936588 5.475590 21 C 8.396335 6.366200 6.523833 6.143245 6.765488 22 C 9.283366 7.446206 7.593784 7.342752 7.879806 23 C 9.285321 7.636550 7.628470 7.536985 7.918480 24 C 8.403514 6.804962 6.608293 6.600130 6.859399 25 C 7.419138 5.607926 5.351371 5.237237 5.548729 26 C 3.205136 2.506523 1.523966 2.531177 3.006550 27 C 3.592742 3.568691 2.536959 3.623801 3.675516 28 C 4.221063 4.698705 3.806963 4.768915 4.683926 29 C 4.521277 5.054344 4.348084 5.121310 5.137533 30 C 4.214249 4.367881 3.843109 4.414457 4.679970 31 C 3.558624 3.090495 2.553803 3.112213 3.643589 32 H 3.132434 4.460827 5.181505 6.618711 7.568188 33 H 1.081515 2.856863 3.537747 4.810567 5.840091 34 H 4.348523 2.645053 1.931042 2.509925 3.072192 35 H 4.877080 2.762562 2.165347 1.092981 2.159885 36 H 8.138649 5.718994 5.868574 4.950114 5.679205 37 H 8.630978 6.512853 6.806470 6.303924 7.042823 38 H 10.121765 8.305568 8.553684 8.274135 8.860961 39 H 8.659100 7.269891 6.957758 7.080472 7.201986 40 H 6.866661 5.128133 4.639916 4.613014 4.771365 41 H 3.906070 3.820611 2.739670 3.875152 3.819159 42 H 5.344905 6.099362 5.431021 6.173102 6.106624 43 H 4.867419 5.044414 4.688179 5.085090 5.397164 44 H 2.736058 1.091208 2.188960 2.810659 4.234473 45 H 3.312014 1.091441 2.178618 2.765572 4.189030 46 H 6.001523 4.198258 2.769963 2.164881 1.091986 47 H 6.785757 4.710449 3.502149 2.169627 1.092020 48 H 5.788019 4.239726 2.811954 2.173109 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430120 0.000000 18 C 2.224396 1.367021 0.000000 19 C 7.737119 6.608761 5.702115 0.000000 20 C 3.595720 2.535391 1.474247 4.227953 0.000000 21 C 4.715855 3.024393 2.501937 3.721219 1.401038 22 C 5.973029 4.402363 3.774174 2.455038 2.421070 23 C 6.315420 5.195666 4.263951 1.438173 2.789780 24 C 5.539948 4.939231 3.765085 2.455009 2.421144 25 C 4.155749 3.758713 2.487203 3.722148 1.400435 26 C 3.861000 6.236273 5.758820 10.319816 6.777597 27 C 4.886807 7.252673 6.585607 10.596882 7.418072 28 C 6.136833 8.537845 7.935634 11.944207 8.799422 29 C 6.574773 8.974242 8.560650 12.968309 9.573940 30 C 5.854399 8.179143 7.946876 12.750488 9.092497 31 C 4.506476 6.813764 6.585542 11.490634 7.752065 32 H 6.802673 8.040373 7.144729 9.018520 7.253322 33 H 5.688095 7.593508 7.199117 11.311371 8.077961 34 H 2.489735 4.245411 3.229553 7.127438 3.830197 35 H 2.120807 4.259040 4.328678 9.803639 5.703608 36 H 3.488756 1.079878 2.209894 6.601393 2.936507 37 H 4.817948 2.735164 2.724651 4.588599 2.160795 38 H 6.861800 5.068583 4.649438 2.673516 3.405611 39 H 6.185362 5.879436 4.636421 2.673578 3.405802 40 H 3.776334 4.027110 2.685680 4.597623 2.150662 41 H 4.925074 7.180747 6.337579 9.864514 6.984675 42 H 7.639915 10.040986 9.638771 13.993435 10.647371 43 H 6.488165 8.719741 8.630875 13.624777 9.850562 44 H 3.342948 5.069512 4.941244 9.816682 6.062874 45 H 2.571655 3.923195 3.505592 8.052859 4.429253 46 H 2.756840 4.791216 4.174146 8.553935 5.068673 47 H 2.695225 4.495017 4.396136 9.427176 5.581527 48 H 3.437681 5.711846 5.399230 10.229329 6.521054 21 22 23 24 25 21 C 0.000000 22 C 1.385905 0.000000 23 C 2.407070 1.400009 0.000000 24 C 2.791600 2.429124 1.399059 0.000000 25 C 2.417259 2.791958 2.407343 1.386976 0.000000 26 C 8.037937 9.086433 9.048705 7.955977 6.741042 27 C 8.739003 9.657171 9.423066 8.216820 7.124444 28 C 10.120901 11.043059 10.791319 9.566735 8.494806 29 C 10.854535 11.875771 11.752779 10.586506 9.434441 30 C 10.305027 11.423642 11.461934 10.391808 9.154121 31 C 8.942023 10.081780 10.175713 9.154528 7.887565 32 H 8.052307 8.507897 8.218358 7.431855 6.915005 33 H 9.088972 10.063701 10.129201 9.235452 8.168923 34 H 5.155032 6.041597 5.873146 4.757332 3.574609 35 H 6.798028 8.069613 8.394600 7.545884 6.169831 36 H 2.925054 4.245495 5.261058 5.279703 4.283352 37 H 1.084669 2.135873 3.386961 3.876059 3.403802 38 H 2.149389 1.084011 2.156791 3.409597 3.875927 39 H 3.875709 3.409756 2.155843 1.084136 2.150523 40 H 3.397672 3.875731 3.392141 2.145359 1.083809 41 H 8.326870 9.130368 8.762580 7.501257 6.510136 42 H 11.933850 12.945492 12.796395 11.610754 10.478902 43 H 11.012908 12.183576 12.307580 11.286587 10.016881 44 H 7.008798 8.169689 8.489643 7.733352 6.498583 45 H 5.363861 6.455335 6.741443 6.029610 4.847243 46 H 6.425611 7.411253 7.280400 6.125160 4.893730 47 H 6.781187 7.934790 8.076187 7.110704 5.798396 48 H 7.825822 8.926644 8.915954 7.805286 6.523451 26 27 28 29 30 26 C 0.000000 27 C 1.394319 0.000000 28 C 2.403653 1.386383 0.000000 29 C 2.824475 2.432425 1.385479 0.000000 30 C 2.444369 2.791722 2.382245 1.391316 0.000000 31 C 1.394872 2.381546 2.718963 2.393291 1.384765 32 H 5.533464 5.463414 6.245066 7.015517 7.070561 33 H 3.044778 3.538851 3.906866 3.884005 3.429618 34 H 3.199773 3.616840 5.002731 5.884080 5.639008 35 H 2.742919 4.022154 4.969660 5.021590 4.065841 36 H 7.287326 8.326659 9.605383 10.008395 9.166819 37 H 8.325886 9.165747 10.529681 11.147202 10.473974 38 H 10.060148 10.675894 12.062003 12.863307 12.364567 39 H 8.192916 8.271565 9.573376 10.687573 10.633134 40 H 5.932002 6.199619 7.550428 8.541987 8.354734 41 H 2.150789 1.082292 2.146927 3.405929 3.873857 42 H 3.907470 3.405902 2.145274 1.083293 2.165904 43 H 3.410213 3.874692 3.380788 2.166440 1.083592 44 H 2.746397 3.990345 4.917414 4.969056 4.034906 45 H 3.457227 4.471143 5.688286 6.113718 5.417507 46 H 3.347735 3.694621 4.800770 5.517031 5.290333 47 H 4.007601 4.731061 5.656767 5.990166 5.435442 48 H 2.667779 3.178076 3.938711 4.281122 3.911130 31 32 33 34 35 31 C 0.000000 32 H 6.376498 0.000000 33 H 2.972120 4.165174 0.000000 34 H 4.434424 4.965748 4.924917 0.000000 35 H 2.796537 7.125298 4.720513 3.515449 0.000000 36 H 7.805544 8.861541 8.517959 5.286075 5.201873 37 H 9.092422 8.516499 9.253355 5.683789 6.805110 38 H 11.009112 9.275812 10.903532 7.065472 8.938648 39 H 9.468488 7.468099 9.521950 5.038113 8.088741 40 H 7.144464 6.521936 7.582772 2.784459 5.628561 41 H 3.371841 5.124682 4.127751 3.185769 4.516330 42 H 3.388285 7.773933 4.646008 6.937092 6.028349 43 H 2.134558 7.863881 3.942592 6.556801 4.533968 44 H 2.799606 5.165010 2.694355 3.630976 2.580274 45 H 4.099101 4.604319 3.798630 2.525854 3.094788 46 H 4.288753 7.319646 6.177328 2.624452 3.062929 47 H 4.441996 8.545767 6.759394 3.894502 2.514703 48 H 3.111796 7.776294 5.647096 3.725603 2.483814 36 37 38 39 40 36 H 0.000000 37 H 2.305321 0.000000 38 H 4.709401 2.464260 0.000000 39 H 6.294035 4.960134 4.302251 0.000000 40 H 4.753216 4.298139 4.959716 2.479257 0.000000 41 H 8.257519 8.866314 10.172083 7.451284 5.537816 42 H 11.070602 12.230293 13.937363 11.672829 9.567113 43 H 9.655521 11.096137 13.091274 11.582168 9.261786 44 H 5.955565 7.007684 8.971957 8.262166 6.071469 45 H 4.828955 5.473095 7.276459 6.601771 4.539439 46 H 5.804393 6.861307 8.438548 6.353181 4.008841 47 H 5.388787 6.969684 8.868249 7.527257 5.132518 48 H 6.710820 8.105635 9.918408 8.070728 5.680470 41 42 43 44 45 41 H 0.000000 42 H 4.287008 0.000000 43 H 4.956944 2.528867 0.000000 44 H 4.484660 5.966363 4.506626 0.000000 45 H 4.552343 7.169135 6.066676 1.778088 0.000000 46 H 3.523115 6.480059 6.127106 4.755539 4.377610 47 H 4.896109 6.910655 6.020067 4.915496 4.848664 48 H 3.518100 5.183696 4.622228 4.442358 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776157 1.772822 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359130 0.0722481 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935819289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000251 -0.000047 0.000098 Rot= 1.000000 0.000003 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1281 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1156. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268861 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 -0.000001853 -0.000006972 -0.000002918 2 9 -0.000003532 0.000001782 0.000000357 3 9 -0.000002924 0.000004020 0.000002610 4 8 0.000004877 0.000004506 0.000000409 5 7 -0.000022398 -0.000000211 0.000008907 6 7 0.000004810 0.000003932 -0.000002496 7 7 -0.000006458 -0.000003046 0.000010259 8 7 -0.000006415 -0.000001103 -0.000003426 9 7 -0.000002502 0.000002281 -0.000003826 10 6 0.000008286 0.000008540 -0.000000882 11 6 -0.000002444 -0.000006349 -0.000003193 12 6 0.000008770 0.000002445 -0.000005282 13 6 -0.000008055 -0.000007142 0.000007705 14 6 0.000012068 0.000009206 0.000002463 15 6 -0.000007542 -0.000003074 -0.000000475 16 6 0.000002412 -0.000001475 0.000004073 17 6 0.000001446 0.000002372 0.000002342 18 6 0.000001461 -0.000005274 -0.000001386 19 6 0.000004768 0.000000594 0.000004358 20 6 -0.000000544 0.000000623 -0.000002758 21 6 0.000001706 -0.000005190 0.000001330 22 6 -0.000005830 0.000003098 -0.000004715 23 6 0.000006147 -0.000003542 0.000001856 24 6 -0.000006738 0.000005006 -0.000003558 25 6 0.000008561 -0.000000707 -0.000000127 26 6 0.000003622 -0.000002333 -0.000008271 27 6 0.000000598 -0.000001949 0.000006044 28 6 0.000001408 0.000003664 -0.000004686 29 6 0.000004420 0.000001277 -0.000003029 30 6 -0.000000233 -0.000001193 0.000006085 31 6 -0.000001643 0.000001851 -0.000007585 32 1 -0.000001891 0.000002919 0.000003039 33 1 -0.000000204 0.000004085 -0.000000018 34 1 -0.000001736 0.000000037 -0.000001692 35 1 0.000000267 -0.000000209 -0.000000441 36 1 -0.000000968 -0.000002496 -0.000001998 37 1 -0.000000004 -0.000002616 0.000000655 38 1 -0.000000145 -0.000001585 0.000001096 39 1 0.000004010 0.000000695 -0.000000197 40 1 0.000003081 -0.000000315 0.000000466 41 1 -0.000000417 0.000003280 0.000001745 42 1 0.000000473 0.000000923 0.000001561 43 1 -0.000002601 -0.000000439 0.000000917 44 1 -0.000006137 -0.000002249 -0.000000535 45 1 -0.000002743 -0.000002473 0.000000292 46 1 0.000005412 0.000000588 -0.000000322 47 1 0.000004452 -0.000002430 -0.000002004 48 1 0.000002902 -0.000003353 -0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022398 RMS 0.000004401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010366 RMS 0.000002389 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.02D-08 DEPred=-2.20D-08 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.16D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00291 0.00320 0.00689 0.00799 Eigenvalues --- 0.00988 0.01118 0.01261 0.01421 0.01629 Eigenvalues --- 0.01765 0.01795 0.01874 0.02094 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02198 Eigenvalues --- 0.02209 0.02212 0.02215 0.02218 0.02233 Eigenvalues --- 0.02244 0.02260 0.02266 0.02272 0.02359 Eigenvalues --- 0.02384 0.02472 0.02506 0.02640 0.03160 Eigenvalues --- 0.04435 0.04719 0.04878 0.05018 0.05497 Eigenvalues --- 0.05603 0.05664 0.05871 0.06261 0.06683 Eigenvalues --- 0.07042 0.08324 0.08505 0.09459 0.12649 Eigenvalues --- 0.15384 0.15808 0.15955 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16014 0.16029 0.16234 0.16787 0.17297 Eigenvalues --- 0.18716 0.19432 0.20720 0.22010 0.22155 Eigenvalues --- 0.22527 0.22929 0.23288 0.23535 0.23936 Eigenvalues --- 0.24202 0.24615 0.24698 0.24818 0.24992 Eigenvalues --- 0.25021 0.25129 0.25300 0.25934 0.25980 Eigenvalues --- 0.27384 0.28727 0.29113 0.29559 0.30660 Eigenvalues --- 0.31369 0.33044 0.34478 0.34541 0.34572 Eigenvalues --- 0.34639 0.34719 0.34857 0.35100 0.35361 Eigenvalues --- 0.35416 0.35493 0.35541 0.35550 0.35596 Eigenvalues --- 0.35608 0.35762 0.35792 0.36076 0.36737 Eigenvalues --- 0.38448 0.39781 0.39913 0.41937 0.42531 Eigenvalues --- 0.42964 0.43416 0.45016 0.45797 0.46525 Eigenvalues --- 0.46727 0.46904 0.47038 0.47260 0.47630 Eigenvalues --- 0.47764 0.48118 0.49997 0.50927 0.52636 Eigenvalues --- 0.53495 0.53707 0.54515 0.56185 0.60141 Eigenvalues --- 0.64832 0.67520 1.29693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.36592012D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20652 0.05319 -0.36027 0.02863 0.07192 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026697 RMS(Int)= 0.00000003 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 3.27705 0.00000 -0.00001 0.00000 -0.00001 3.27704 R2 3.24460 0.00000 -0.00000 0.00001 0.00000 3.24460 R3 2.55771 0.00000 -0.00001 0.00001 0.00000 2.55771 R4 2.53958 -0.00000 0.00002 -0.00001 0.00001 2.53959 R5 2.65591 -0.00000 0.00002 0.00000 0.00002 2.65594 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54755 0.00001 0.00002 0.00001 0.00002 2.54758 R8 2.54198 0.00000 -0.00002 0.00001 -0.00001 2.54197 R9 2.73978 -0.00000 0.00000 -0.00001 -0.00001 2.73977 R10 2.49361 0.00000 -0.00000 0.00001 0.00000 2.49361 R11 2.56912 -0.00001 -0.00001 -0.00001 -0.00002 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00001 2.49568 R13 2.45987 -0.00001 -0.00001 0.00000 -0.00001 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00001 2.61011 R15 2.18816 -0.00001 -0.00001 0.00000 -0.00001 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00004 0.00001 -0.00003 2.92931 R19 2.06208 0.00000 0.00001 -0.00000 0.00001 2.06210 R20 2.06253 0.00000 0.00001 -0.00000 0.00000 2.06253 R21 2.94795 -0.00001 -0.00003 0.00000 -0.00003 2.94792 R22 2.87988 0.00001 -0.00002 0.00003 0.00002 2.87989 R23 2.89993 0.00000 -0.00001 0.00003 0.00002 2.89995 R24 2.84717 0.00000 0.00000 0.00000 0.00000 2.84717 R25 2.06543 0.00000 0.00001 -0.00000 0.00001 2.06544 R26 2.06356 0.00000 -0.00001 0.00001 0.00000 2.06356 R27 2.06362 -0.00000 0.00001 -0.00001 -0.00000 2.06362 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58329 0.00000 0.00000 0.00001 0.00001 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00001 0.00001 0.00000 2.78592 R32 2.71775 -0.00000 0.00002 -0.00002 0.00001 2.71776 R33 2.64758 0.00000 -0.00002 0.00002 -0.00000 2.64758 R34 2.64644 0.00000 -0.00001 0.00002 0.00001 2.64644 R35 2.61898 -0.00000 0.00000 -0.00001 -0.00001 2.61897 R36 2.04973 0.00000 0.00001 -0.00000 0.00000 2.04973 R37 2.64563 0.00000 -0.00002 0.00002 -0.00000 2.64563 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00001 0.00001 -0.00000 2.64384 R40 2.62101 -0.00000 0.00000 -0.00001 -0.00001 2.62100 R41 2.04872 0.00000 -0.00000 0.00001 0.00001 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00001 -0.00001 2.63488 R44 2.63593 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61988 0.00000 -0.00001 0.00001 0.00000 2.61989 R46 2.04524 -0.00000 -0.00001 -0.00000 -0.00001 2.04523 R47 2.61818 -0.00000 -0.00001 0.00000 -0.00001 2.61817 R48 2.62921 0.00000 0.00000 0.00000 0.00001 2.62922 R49 2.04713 -0.00000 -0.00001 0.00000 -0.00001 2.04712 R50 2.61683 -0.00000 0.00000 -0.00001 -0.00001 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56245 -0.00000 0.00000 -0.00001 -0.00000 1.56244 A2 1.86871 -0.00000 -0.00002 0.00003 0.00000 1.86871 A3 1.91401 -0.00001 0.00001 -0.00003 -0.00002 1.91399 A4 2.11150 0.00001 -0.00002 0.00003 0.00001 2.11151 A5 2.25561 0.00000 -0.00000 0.00000 -0.00000 2.25561 A6 1.79078 0.00001 -0.00002 0.00004 0.00002 1.79080 A7 1.78714 0.00001 -0.00001 0.00002 0.00002 1.78716 A8 1.95438 0.00000 0.00001 0.00001 0.00001 1.95439 A9 2.00628 -0.00001 0.00002 -0.00004 -0.00002 2.00627 A10 2.12424 0.00000 0.00000 0.00001 0.00001 2.12425 A11 2.15264 0.00000 -0.00002 0.00003 0.00001 2.15265 A12 1.92653 0.00000 0.00000 0.00000 0.00001 1.92653 A13 2.14313 0.00000 0.00003 0.00001 0.00004 2.14316 A14 2.21349 -0.00000 -0.00003 -0.00001 -0.00004 2.21345 A15 1.94481 0.00001 0.00003 0.00001 0.00003 1.94484 A16 1.90236 0.00000 -0.00003 0.00005 0.00002 1.90237 A17 1.85967 -0.00000 -0.00003 0.00002 -0.00001 1.85966 A18 1.93273 -0.00000 -0.00003 -0.00000 -0.00003 1.93270 A19 1.91825 -0.00000 0.00003 -0.00004 -0.00001 1.91825 A20 1.90424 0.00000 0.00003 -0.00003 0.00000 1.90424 A21 1.91256 -0.00000 0.00002 -0.00002 -0.00001 1.91255 A22 1.93151 0.00000 -0.00005 0.00007 0.00002 1.93153 A23 1.86731 -0.00000 -0.00002 0.00002 -0.00000 1.86731 A24 1.91961 -0.00000 -0.00001 -0.00002 -0.00003 1.91958 A25 1.90667 0.00000 0.00002 -0.00001 0.00001 1.90669 A26 1.92537 0.00000 0.00004 -0.00003 0.00000 1.92538 A27 1.93808 0.00000 0.00001 0.00002 0.00002 1.93811 A28 1.92734 0.00000 0.00002 -0.00000 0.00002 1.92736 A29 1.88705 -0.00000 -0.00000 -0.00000 -0.00001 1.88704 A30 1.91084 -0.00000 -0.00003 -0.00001 -0.00004 1.91080 A31 1.90981 0.00000 0.00001 0.00000 0.00001 1.90982 A32 1.88989 0.00000 -0.00000 -0.00000 -0.00001 1.88989 A33 1.91766 -0.00000 -0.00000 -0.00002 -0.00003 1.91764 A34 1.92416 0.00000 0.00001 0.00001 0.00002 1.92418 A35 1.92869 0.00000 0.00001 0.00003 0.00003 1.92873 A36 1.89985 0.00000 0.00000 -0.00001 -0.00000 1.89984 A37 1.89910 -0.00000 -0.00001 -0.00001 -0.00002 1.89908 A38 1.89382 -0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13699 0.00000 -0.00002 0.00003 0.00001 2.13700 A41 2.15808 -0.00000 0.00002 -0.00003 -0.00001 2.15807 A42 1.92598 -0.00000 -0.00001 0.00001 0.00001 1.92598 A43 2.10952 -0.00000 0.00000 -0.00002 -0.00001 2.10951 A44 2.24744 0.00000 0.00000 0.00000 0.00001 2.24745 A45 1.99397 -0.00000 -0.00000 -0.00001 -0.00001 1.99396 A46 2.08482 -0.00000 -0.00001 0.00000 -0.00000 2.08482 A47 2.20431 0.00000 0.00001 0.00001 0.00002 2.20432 A48 2.11066 -0.00000 -0.00000 -0.00001 -0.00001 2.11065 A49 2.09076 0.00000 0.00001 0.00001 0.00002 2.09077 A50 2.08177 -0.00000 -0.00001 -0.00000 -0.00001 2.08176 A51 2.10520 0.00000 0.00000 0.00000 0.00001 2.10521 A52 2.09818 0.00000 -0.00000 0.00001 0.00001 2.09819 A53 2.07966 -0.00000 -0.00000 -0.00001 -0.00002 2.07964 A54 2.08636 0.00000 0.00001 -0.00000 0.00001 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 -0.00001 0.00000 -0.00000 2.09402 A57 2.09021 0.00000 0.00001 -0.00000 0.00001 2.09022 A58 2.09132 0.00000 0.00001 -0.00000 0.00001 2.09132 A59 2.10165 -0.00000 -0.00002 0.00000 -0.00002 2.10163 A60 2.08661 0.00000 0.00001 0.00000 0.00001 2.08662 A61 2.09370 -0.00000 -0.00001 -0.00000 -0.00001 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 -0.00000 -0.00000 2.10472 A64 2.08366 0.00000 -0.00000 0.00002 0.00001 2.08367 A65 2.09478 -0.00000 0.00000 -0.00001 -0.00001 2.09477 A66 2.10658 -0.00000 -0.00001 -0.00000 -0.00001 2.10657 A67 2.12953 0.00000 -0.00000 0.00000 0.00000 2.12953 A68 2.04667 -0.00000 0.00001 -0.00000 0.00000 2.04667 A69 2.08793 -0.00000 -0.00001 0.00000 -0.00001 2.08792 A70 2.09491 -0.00000 0.00002 -0.00001 0.00000 2.09491 A71 2.10034 0.00000 -0.00000 0.00001 0.00001 2.10034 A72 2.06799 0.00000 -0.00001 0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00002 0.00001 -0.00001 2.07376 A74 2.14142 0.00000 0.00003 -0.00001 0.00002 2.14144 A75 2.06238 -0.00000 -0.00002 0.00000 -0.00001 2.06237 A76 2.09757 0.00000 0.00002 -0.00001 0.00001 2.09758 A77 2.12324 0.00000 -0.00000 0.00001 0.00000 2.12324 A78 2.07884 0.00000 0.00001 -0.00000 0.00001 2.07885 A79 2.12372 0.00000 -0.00001 0.00001 0.00001 2.12372 A80 2.08063 -0.00000 -0.00000 -0.00001 -0.00001 2.08061 A81 2.07853 0.00000 0.00001 -0.00001 0.00001 2.07853 A82 2.05546 -0.00000 -0.00000 0.00000 -0.00000 2.05546 A83 2.14913 -0.00000 -0.00001 0.00001 -0.00000 2.14912 A84 3.14151 0.00000 -0.00005 0.00006 0.00001 3.14151 A85 3.14194 0.00000 0.00011 -0.00007 0.00004 3.14197 D1 -0.00033 0.00000 0.00002 0.00003 0.00004 -0.00029 D2 3.12100 0.00000 0.00004 -0.00011 -0.00007 3.12093 D3 0.00724 -0.00000 -0.00002 -0.00003 -0.00004 0.00719 D4 -3.11250 -0.00000 -0.00005 0.00002 -0.00003 -3.11253 D5 1.23639 -0.00000 -0.00002 0.00010 0.00008 1.23647 D6 -0.88348 0.00000 0.00001 0.00010 0.00010 -0.88337 D7 -2.98163 0.00000 0.00000 0.00008 0.00008 -2.98155 D8 0.00618 0.00000 0.00004 0.00001 0.00005 0.00623 D9 3.08480 -0.00000 -0.00014 0.00003 -0.00011 3.08469 D10 -0.00741 -0.00000 -0.00005 -0.00002 -0.00007 -0.00748 D11 -3.14037 -0.00000 -0.00000 -0.00000 -0.00001 -3.14038 D12 -3.07929 -0.00000 0.00015 -0.00004 0.00011 -3.07919 D13 0.07093 0.00000 0.00020 -0.00003 0.00017 0.07110 D14 -1.57205 0.00000 0.00002 0.00001 0.00003 -1.57202 D15 2.57297 0.00000 0.00007 -0.00003 0.00004 2.57301 D16 0.52032 0.00000 0.00006 -0.00003 0.00003 0.52035 D17 1.49296 -0.00000 -0.00020 0.00003 -0.00017 1.49279 D18 -0.64520 -0.00000 -0.00015 -0.00001 -0.00016 -0.64536 D19 -2.69785 -0.00000 -0.00016 -0.00001 -0.00017 -2.69802 D20 -0.00316 -0.00000 -0.00003 0.00001 -0.00002 -0.00318 D21 3.13166 -0.00000 -0.00004 0.00000 -0.00003 3.13163 D22 -0.00108 -0.00000 -0.00000 -0.00002 -0.00002 -0.00110 D23 -3.13578 -0.00000 0.00001 -0.00002 -0.00001 -3.13579 D24 0.00502 0.00000 0.00003 0.00002 0.00006 0.00508 D25 3.13755 -0.00000 -0.00002 0.00001 -0.00001 3.13754 D26 -0.00668 -0.00000 -0.00001 -0.00002 -0.00003 -0.00670 D27 -3.12773 0.00000 -0.00003 0.00012 0.00009 -3.12764 D28 0.01260 -0.00000 -0.00000 -0.00001 -0.00001 0.01260 D29 3.14117 0.00000 0.00002 -0.00001 0.00001 3.14118 D30 0.94800 -0.00000 -0.00008 -0.00009 -0.00017 0.94784 D31 3.07502 -0.00000 -0.00013 -0.00003 -0.00016 3.07486 D32 -1.09254 -0.00000 -0.00007 -0.00009 -0.00017 -1.09270 D33 3.06860 0.00000 -0.00012 -0.00002 -0.00014 3.06846 D34 -1.08757 0.00000 -0.00017 0.00003 -0.00014 -1.08771 D35 1.02806 0.00000 -0.00012 -0.00002 -0.00014 1.02791 D36 -1.10938 -0.00000 -0.00008 -0.00009 -0.00017 -1.10955 D37 1.01763 -0.00000 -0.00013 -0.00003 -0.00016 1.01747 D38 3.13326 -0.00000 -0.00008 -0.00009 -0.00017 3.13309 D39 -1.00969 0.00000 0.00004 -0.00007 -0.00003 -1.00972 D40 1.11341 -0.00000 0.00002 -0.00007 -0.00006 1.11335 D41 -3.10502 -0.00000 0.00003 -0.00008 -0.00006 -3.10508 D42 -3.12539 0.00000 0.00005 -0.00007 -0.00002 -3.12541 D43 -1.00229 -0.00000 0.00003 -0.00008 -0.00004 -1.00234 D44 1.06246 0.00000 0.00004 -0.00008 -0.00004 1.06242 D45 1.05341 0.00000 0.00001 -0.00002 -0.00002 1.05339 D46 -3.10668 -0.00000 -0.00001 -0.00003 -0.00004 -3.10672 D47 -1.04192 -0.00000 -0.00000 -0.00004 -0.00004 -1.04196 D48 -0.02098 0.00000 -0.00005 0.00009 0.00004 -0.02094 D49 -3.13095 0.00000 -0.00000 0.00008 0.00008 -3.13087 D50 2.04801 0.00000 -0.00003 0.00006 0.00004 2.04804 D51 -1.06196 0.00000 0.00002 0.00006 0.00007 -1.06189 D52 -2.12306 -0.00000 -0.00000 0.00001 0.00001 -2.12305 D53 1.05016 -0.00000 0.00004 0.00000 0.00004 1.05020 D54 1.01305 -0.00000 0.00005 -0.00014 -0.00009 1.01296 D55 3.10695 -0.00000 0.00005 -0.00015 -0.00010 3.10685 D56 -1.08279 0.00000 0.00006 -0.00013 -0.00007 -1.08285 D57 -1.11966 -0.00000 0.00004 -0.00014 -0.00011 -1.11977 D58 0.97424 -0.00000 0.00004 -0.00015 -0.00012 0.97412 D59 3.06768 -0.00000 0.00004 -0.00013 -0.00008 3.06760 D60 3.09481 -0.00000 0.00005 -0.00013 -0.00008 3.09473 D61 -1.09448 -0.00000 0.00006 -0.00014 -0.00009 -1.09457 D62 0.99897 0.00000 0.00006 -0.00012 -0.00005 0.99891 D63 2.35095 0.00000 0.00011 0.00002 0.00013 2.35108 D64 -0.81290 -0.00000 0.00013 -0.00012 0.00001 -0.81289 D65 -1.79311 0.00000 0.00011 0.00004 0.00014 -1.79296 D66 1.32623 0.00000 0.00013 -0.00011 0.00002 1.32626 D67 0.28794 0.00000 0.00010 0.00003 0.00013 0.28806 D68 -2.87591 -0.00000 0.00012 -0.00012 0.00001 -2.87590 D69 -0.01262 0.00000 0.00001 0.00002 0.00004 -0.01258 D70 -3.14014 0.00000 -0.00001 0.00003 0.00001 -3.14012 D71 3.10491 0.00000 0.00005 -0.00003 0.00002 3.10493 D72 -0.02261 -0.00000 0.00002 -0.00002 -0.00000 -0.02261 D73 2.86049 0.00000 0.00012 0.00020 0.00032 2.86081 D74 -0.28226 0.00000 0.00012 0.00020 0.00032 -0.28195 D75 -0.29584 0.00000 0.00014 0.00020 0.00034 -0.29550 D76 2.84459 0.00000 0.00014 0.00020 0.00034 2.84493 D77 3.12905 -0.00000 0.00001 -0.00001 0.00001 3.12906 D78 -0.03090 -0.00000 0.00001 0.00000 0.00001 -0.03089 D79 -0.01138 -0.00000 0.00001 -0.00000 0.00001 -0.01138 D80 3.11185 -0.00000 0.00000 0.00000 0.00001 3.11186 D81 -3.13250 0.00000 -0.00001 0.00001 -0.00000 -3.13250 D82 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00125 D83 0.00795 0.00000 -0.00001 0.00000 -0.00000 0.00795 D84 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D85 0.00697 -0.00000 -0.00001 0.00000 -0.00001 0.00696 D86 3.13930 0.00000 -0.00001 0.00001 0.00000 3.13931 D87 -3.11646 -0.00000 -0.00000 -0.00001 -0.00001 -3.11647 D88 0.01588 0.00000 -0.00000 0.00000 0.00000 0.01588 D89 3.13869 0.00000 -0.00000 0.00001 0.00001 3.13871 D90 0.00094 0.00000 0.00000 0.00000 0.00001 0.00095 D91 0.00631 0.00000 -0.00000 0.00000 0.00000 0.00631 D92 -3.13144 -0.00000 0.00000 -0.00001 -0.00000 -3.13144 D93 3.14112 -0.00000 0.00001 -0.00001 -0.00001 3.14111 D94 0.00304 -0.00000 0.00001 -0.00002 -0.00001 0.00303 D95 -0.00432 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D96 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14078 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 0.00000 -0.00001 0.00000 -0.00000 -3.13390 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00417 0.00000 -0.00001 0.00001 -0.00000 0.00417 D101 -3.11092 0.00000 0.00003 -0.00001 0.00003 -3.11090 D102 0.02601 0.00000 0.00001 -0.00000 0.00001 0.02602 D103 0.00050 -0.00000 -0.00001 0.00000 -0.00001 0.00050 D104 3.13743 -0.00000 -0.00003 0.00001 -0.00002 3.13741 D105 -0.01956 0.00000 -0.00001 -0.00001 -0.00002 -0.01958 D106 3.10939 -0.00000 -0.00002 -0.00000 -0.00003 3.10937 D107 -3.13056 0.00000 0.00003 -0.00002 0.00002 -3.13054 D108 -0.00161 -0.00000 0.00002 -0.00001 0.00001 -0.00160 D109 3.14031 0.00000 -0.00001 0.00002 0.00001 3.14032 D110 0.00090 0.00000 0.00001 -0.00000 0.00001 0.00091 D111 0.00339 0.00000 0.00001 0.00002 0.00003 0.00342 D112 -3.13601 0.00000 0.00003 -0.00000 0.00002 -3.13599 D113 -3.14063 -0.00000 0.00001 -0.00001 -0.00001 -3.14064 D114 0.00034 -0.00000 0.00002 -0.00002 0.00000 0.00034 D115 -0.00123 -0.00000 -0.00001 0.00001 -0.00000 -0.00123 D116 3.13974 -0.00000 0.00000 0.00000 0.00001 3.13974 D117 0.00015 -0.00000 0.00002 -0.00002 0.00000 0.00015 D118 3.14050 0.00000 0.00001 0.00000 0.00001 3.14051 D119 -3.14081 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00001 0.00000 -0.00045 D121 3.13040 -0.00000 -0.00004 0.00003 -0.00001 3.13039 D122 0.00129 0.00000 -0.00002 0.00002 -0.00000 0.00129 D123 -0.00998 -0.00000 -0.00003 0.00001 -0.00002 -0.01001 D124 -3.13910 0.00000 -0.00001 0.00000 -0.00001 -3.13911 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001521 0.000006 NO RMS Displacement 0.000267 0.000004 NO Predicted change in Energy=-6.630059D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947203 6.664678 2 9 0 -2.011729 10.802958 2.889811 3 9 0 2.350312 9.530127 -0.057524 4 8 0 1.107111 8.410703 4.441967 5 7 0 1.134147 11.170552 5.057612 6 7 0 2.182582 10.901170 5.861131 7 7 0 2.701877 12.555397 4.413062 8 7 0 -0.482965 7.355892 6.490604 9 7 0 3.712551 4.225138 12.039612 10 6 0 3.095446 11.755746 5.439676 11 6 0 1.462369 12.152852 4.199245 12 6 0 -0.086793 10.392830 5.137859 13 6 0 -0.044975 9.172763 4.182571 14 6 0 -1.330143 8.307763 4.365971 15 6 0 -1.303303 7.079171 3.446841 16 6 0 -1.463145 7.860671 5.798604 17 6 0 -2.194698 7.255764 8.035648 18 6 0 -0.875957 7.013097 7.769586 19 6 0 2.937999 4.698413 11.320680 20 6 0 0.107494 6.424472 8.696813 21 6 0 -0.142669 6.372841 10.074368 22 6 0 0.779896 5.804674 10.938534 23 6 0 1.975718 5.285865 10.427781 24 6 0 2.242056 5.339570 9.055358 25 6 0 1.309862 5.906821 8.199243 26 6 0 0.060999 9.664545 2.744024 27 6 0 1.175248 9.353476 1.965690 28 6 0 1.265706 9.842934 0.671738 29 6 0 0.286388 10.641378 0.103440 30 6 0 -0.830127 10.957763 0.870948 31 6 0 -0.920419 10.467517 2.162872 32 1 0 4.075821 11.808448 5.891423 33 1 0 0.774842 12.537046 3.458045 34 1 0 0.974190 7.975541 5.303704 35 1 0 -2.195472 8.927947 4.118592 36 1 0 -2.751221 7.051153 8.938173 37 1 0 -1.056479 6.794031 10.479409 38 1 0 0.584953 5.767832 12.004238 39 1 0 3.170798 4.936246 8.667899 40 1 0 1.505252 5.945938 7.133910 41 1 0 1.965666 8.736763 2.373431 42 1 0 0.399696 11.003111 -0.911365 43 1 0 -1.629492 11.578508 0.483822 44 1 0 -0.935029 11.038077 4.903553 45 1 0 -0.171441 10.052772 6.171514 46 1 0 -0.415374 6.478785 3.655546 47 1 0 -2.191167 6.464948 3.610959 48 1 0 -1.282715 7.385798 2.398669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828035 0.000000 3 F 8.713508 5.416114 0.000000 4 O 4.660612 4.226018 4.800424 0.000000 5 N 5.455226 3.838102 5.507692 2.827811 0.000000 6 N 5.987396 5.141073 6.077694 3.061550 1.348119 7 N 7.641752 5.254466 5.409436 4.441013 2.188839 8 N 2.555516 5.213933 7.458736 2.799622 4.384080 9 N 9.343824 12.639381 13.279281 9.057123 10.180141 10 C 7.260216 5.787301 5.977275 4.017240 2.082094 11 C 6.584070 3.950467 5.078111 3.766802 1.345153 12 C 4.072467 2.987859 5.803081 2.416299 1.449824 13 C 4.022174 2.863020 4.882982 1.405462 2.479353 14 C 2.842599 2.978188 5.882792 2.440610 3.840138 15 C 3.723256 3.831284 5.624648 2.928028 5.027439 16 C 1.734134 4.173616 7.184969 2.957907 4.272038 17 C 1.716968 6.252656 9.556636 5.015015 5.939317 18 C 2.539536 6.282136 8.832209 4.118120 5.355349 19 C 8.188719 11.525833 12.375555 8.028073 9.185232 20 C 3.984519 7.575191 9.555823 4.800840 6.068203 21 C 4.696704 8.645067 10.901314 6.118724 7.058055 22 C 6.071718 9.877143 11.715737 7.007414 7.968902 23 C 6.755360 10.156724 11.317937 6.808015 8.011024 24 C 6.293489 9.271314 10.030808 5.657149 7.156102 25 C 4.977513 7.949540 9.076623 4.519697 6.132503 26 C 5.240756 2.369270 3.620455 2.355733 2.961823 27 C 6.417430 3.621025 2.346354 2.650549 3.586563 28 C 7.575705 4.072232 1.343891 4.036218 4.584296 29 C 7.801738 3.615427 2.349590 4.946949 5.053963 30 C 6.868773 2.344346 3.607686 4.795058 4.629450 31 C 5.548918 1.353484 4.062824 3.679081 3.618704 32 H 8.065515 6.861410 6.599856 4.739075 3.123395 33 H 6.732074 3.330906 4.887013 4.255022 2.134249 34 H 4.165902 4.768320 5.749192 0.974487 3.208465 35 H 2.834352 2.249296 6.202154 3.358447 4.122791 36 H 2.452865 7.155807 10.634544 6.078732 6.864714 37 H 4.417795 8.636318 11.406990 6.614036 7.304018 38 H 6.771169 10.731637 12.757643 8.027787 8.817404 39 H 7.120575 9.729502 9.894946 5.847150 7.486568 40 H 4.918411 7.346576 8.079434 3.671531 5.634299 41 H 6.582570 4.511705 2.585909 2.263243 3.717470 42 H 8.834190 4.505993 2.589137 5.989923 6.016323 43 H 7.291616 2.556631 4.508632 5.761153 5.359448 44 H 4.094855 2.295587 6.138377 3.359537 2.079129 45 H 3.531230 3.836537 6.740424 2.705997 2.048115 46 H 4.207335 4.672598 5.544961 2.582388 5.136096 47 H 3.481099 4.401202 6.593794 3.918568 5.940811 48 H 4.619249 3.528408 4.881589 3.307078 5.218771 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.479997 6.441603 0.000000 9 N 9.224090 11.339265 7.628595 0.000000 10 C 1.319563 1.359513 5.767859 10.032449 0.000000 11 C 2.201654 1.320659 5.660873 11.374679 2.088852 12 C 2.435487 3.602598 3.348113 10.005480 3.474951 13 C 3.281305 4.363546 2.969827 10.016541 4.256097 14 C 4.615246 5.856773 2.477465 10.048948 5.712028 15 C 5.708577 6.853035 3.164493 10.350845 6.722405 16 C 4.747617 6.427098 1.301698 8.885669 6.006762 17 C 6.097384 8.073766 2.308077 7.753193 7.414482 18 C 5.302261 7.401638 1.381212 6.860047 6.610087 19 C 8.297682 10.464375 6.488052 1.157922 9.187870 20 C 5.691037 7.916412 2.466484 5.385889 6.925264 21 C 6.607869 8.852448 3.731696 4.830893 7.806500 22 C 7.329517 9.583740 4.877005 3.508243 8.427009 23 C 7.240769 9.463100 5.082470 2.596099 8.245869 24 C 6.413893 8.592468 4.250795 3.508573 7.414091 25 C 5.583183 7.776659 2.869404 4.832122 6.709206 26 C 3.968213 4.256401 4.434258 11.372288 4.565910 27 C 4.310978 4.309585 5.216786 11.585407 4.639681 28 C 5.374972 4.839168 6.565244 12.914148 5.453442 29 C 6.067458 5.298197 7.223724 13.977801 6.132539 30 C 5.829369 5.251101 6.683901 13.809534 6.076198 31 C 4.847039 4.748013 5.348163 12.569077 5.340801 32 H 2.099625 2.152024 6.400532 9.769278 1.080735 33 H 3.229960 2.150780 6.133747 12.302895 3.149999 34 H 3.214070 4.975262 1.978888 8.181479 4.336839 35 H 5.108562 6.101568 3.321216 10.943660 6.142925 36 H 6.973753 8.972715 3.350888 7.706208 8.279867 37 H 6.977722 9.171649 4.068805 5.637118 8.200976 38 H 8.163415 10.400883 5.836312 3.487553 9.233156 39 H 6.665946 8.739279 4.893392 3.488211 7.545375 40 H 5.160723 7.247060 2.520877 5.647940 6.257237 41 H 4.110445 4.391363 4.985349 10.809320 4.448879 42 H 7.003983 6.004927 8.298822 14.988119 6.940407 43 H 6.626171 5.929081 7.431449 14.701896 6.849594 44 H 3.264230 3.971137 4.035044 10.905938 4.128827 45 H 2.521416 4.196575 2.733501 9.136809 3.756097 46 H 5.583141 6.871411 2.968407 9.613077 6.584474 47 H 6.623671 7.853586 3.464692 10.531516 7.699677 48 H 6.029491 6.830777 4.169464 11.308857 6.892929 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339655 1.550125 0.000000 14 C 4.755064 2.547397 1.559973 0.000000 15 C 5.827288 3.914047 2.551041 1.534587 0.000000 16 C 5.435016 2.956815 2.518800 1.506658 2.483361 17 C 7.216205 4.762523 4.810655 3.914165 4.677918 18 C 6.680733 4.355613 4.268649 3.669746 4.344320 19 C 10.414461 8.933254 8.937032 8.922579 9.254944 20 C 7.407978 5.334020 5.287224 4.936576 5.475508 21 C 8.396532 6.366519 6.523985 6.143274 6.765359 22 C 9.283489 7.446486 7.593910 7.342772 7.879690 23 C 9.285134 7.636644 7.628488 7.536984 7.918424 24 C 8.403009 6.804835 6.608172 6.600085 6.859391 25 C 7.418635 5.607762 5.351225 5.237186 5.548725 26 C 3.205180 2.506529 1.523974 2.531175 3.006564 27 C 3.592730 3.568705 2.536959 3.623789 3.675525 28 C 4.221102 4.698710 3.806962 4.768914 4.683950 29 C 4.521404 5.054346 4.348096 5.121338 5.137584 30 C 4.214420 4.367863 3.843116 4.414488 4.680021 31 C 3.558770 3.090478 2.553816 3.112244 3.643634 32 H 3.132445 4.460851 5.181503 6.618629 7.568158 33 H 1.081515 2.856896 3.537717 4.810627 5.840138 34 H 4.348342 2.645085 1.931056 2.509913 3.072196 35 H 4.877122 2.762483 2.165332 1.092986 2.159904 36 H 8.138742 5.719123 5.868624 4.950107 5.679082 37 H 8.631456 6.513356 6.806738 6.303999 7.042672 38 H 10.122068 8.305962 8.553879 8.274174 8.860821 39 H 8.658349 7.269622 6.957546 7.080409 7.202024 40 H 6.865849 5.127736 4.639613 4.612935 4.771443 41 H 3.905966 3.820629 2.739664 3.875128 3.819159 42 H 5.345045 6.099363 5.431030 6.173129 6.106674 43 H 4.867632 5.044384 4.688181 5.085122 5.397213 44 H 2.736109 1.091214 2.188929 2.810644 4.234450 45 H 3.312027 1.091443 2.178602 2.765435 4.188944 46 H 6.001380 4.198209 2.769922 2.164871 1.091988 47 H 6.785769 4.710421 3.502162 2.169649 1.092020 48 H 5.788123 4.239768 2.812037 2.173143 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430113 0.000000 18 C 2.224397 1.367024 0.000000 19 C 7.737136 6.608786 5.702130 0.000000 20 C 3.595719 2.535404 1.474248 4.227968 0.000000 21 C 4.715873 3.024360 2.501931 3.721225 1.401037 22 C 5.973042 4.402342 3.774171 2.455047 2.421071 23 C 6.315432 5.195688 4.263963 1.438177 2.789791 24 C 5.539938 4.939271 3.765091 2.455016 2.421141 25 C 4.155739 3.758770 2.487219 3.722157 1.400438 26 C 3.861015 6.236320 5.758849 10.319817 6.777606 27 C 4.886800 7.252677 6.585592 10.596827 7.418031 28 C 6.136835 8.537858 7.935625 11.944146 8.799384 29 C 6.574807 8.974302 8.560681 12.968282 9.573942 30 C 5.854442 8.179229 7.946930 12.750496 9.092526 31 C 4.506523 6.813857 6.585609 11.490666 7.752110 32 H 6.802478 8.040153 7.144438 9.017987 7.252933 33 H 5.688171 7.593719 7.199204 11.311253 8.077970 34 H 2.489723 4.245404 3.229538 7.127420 3.830166 35 H 2.120806 4.259052 4.328686 9.803650 5.703608 36 H 3.488747 1.079877 2.209900 6.601436 2.936535 37 H 4.817991 2.735088 2.724650 4.588596 2.160800 38 H 6.861820 5.068541 4.649432 2.673525 3.405613 39 H 6.185350 5.879495 4.636433 2.673576 3.405802 40 H 3.776324 4.027209 2.685716 4.597622 2.150672 41 H 4.925047 7.180716 6.337534 9.864429 6.984601 42 H 7.639947 10.041043 9.638797 13.993396 10.647366 43 H 6.488211 8.719842 8.630941 13.624800 9.850605 44 H 3.343042 5.069781 4.941467 9.816884 6.063087 45 H 2.571549 3.923241 3.505681 8.053054 4.429390 46 H 2.756834 4.791137 4.174081 8.553895 5.068601 47 H 2.695154 4.494806 4.395956 9.427024 5.581344 48 H 3.437677 5.711757 5.399177 10.229308 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385901 0.000000 23 C 2.407069 1.400008 0.000000 24 C 2.791585 2.429113 1.399059 0.000000 25 C 2.417254 2.791955 2.407350 1.386973 0.000000 26 C 8.038081 9.086552 9.048708 7.955838 6.740887 27 C 8.739093 9.657237 9.423014 8.216624 7.124235 28 C 10.120994 11.043127 10.791264 9.566537 8.494602 29 C 10.854672 11.875880 11.752760 10.586342 9.434275 30 C 10.305196 11.423782 11.461948 10.391678 9.153987 31 C 8.942206 10.081936 10.175749 9.154423 7.887451 32 H 8.052237 8.507747 8.217851 7.430987 6.914172 33 H 9.089279 10.063925 10.129114 9.235058 8.168542 34 H 5.155120 6.041666 5.873124 4.757177 3.574412 35 H 6.798076 8.069650 8.394608 7.545844 6.169787 36 H 2.924995 4.245462 5.261096 5.279780 4.283447 37 H 1.084670 2.135860 3.386954 3.876045 3.403803 38 H 2.149387 1.084014 2.156789 3.409589 3.875926 39 H 3.875697 3.409746 2.155838 1.084138 2.150521 40 H 3.397674 3.875727 3.392141 2.145349 1.083809 41 H 8.326922 9.130399 8.762497 7.501030 6.509894 42 H 11.933981 12.945594 12.796366 11.610579 10.478728 43 H 11.013091 12.183731 12.307608 11.286472 10.016763 44 H 7.009251 8.170096 8.489847 7.733327 6.498530 45 H 5.364232 6.455684 6.741625 6.029577 4.847149 46 H 6.425486 7.411141 7.280354 6.125171 4.893747 47 H 6.780891 7.934515 8.076028 7.110656 5.798367 48 H 7.825736 8.926568 8.915927 7.805291 6.523457 26 27 28 29 30 26 C 0.000000 27 C 1.394316 0.000000 28 C 2.403645 1.386385 0.000000 29 C 2.824480 2.432435 1.385475 0.000000 30 C 2.444367 2.791725 2.382236 1.391321 0.000000 31 C 1.394877 2.381551 2.718957 2.393297 1.384760 32 H 5.533646 5.463661 6.245406 7.015882 7.070867 33 H 3.044776 3.538723 3.906750 3.884008 3.429742 34 H 3.199784 3.616831 5.002723 5.884089 5.639019 35 H 2.742932 4.022165 4.969684 5.021645 4.065896 36 H 7.287379 8.326666 9.605399 10.008461 9.166915 37 H 8.326151 9.165958 10.529899 11.147471 10.474275 38 H 10.060341 10.676036 12.062149 12.863498 12.364788 39 H 8.192678 8.271260 9.573064 10.687297 10.632898 40 H 5.931695 6.199251 7.550074 8.541680 8.354465 41 H 2.150785 1.082289 2.146932 3.405935 3.873856 42 H 3.907473 3.405910 2.145274 1.083291 2.165909 43 H 3.410209 3.874696 3.380785 2.166449 1.083594 44 H 2.746312 3.990262 4.917302 4.968935 4.034769 45 H 3.457230 4.471190 5.688318 6.113721 5.417461 46 H 3.347666 3.694528 4.800691 5.516983 5.290298 47 H 4.007649 4.731094 5.656835 5.990287 5.435575 48 H 2.667869 3.178177 3.938814 4.281234 3.911228 31 32 33 34 35 31 C 0.000000 32 H 6.376723 0.000000 33 H 2.972261 4.165170 0.000000 34 H 4.434446 4.965553 4.924787 0.000000 35 H 2.796583 7.125260 4.720666 3.515440 0.000000 36 H 7.805645 8.861324 8.518213 5.286071 5.201882 37 H 9.092734 8.516719 9.253946 5.683970 6.805211 38 H 11.009345 9.275868 10.903932 7.065596 8.938708 39 H 9.468284 7.466931 9.521310 5.037878 8.088679 40 H 7.144213 6.520784 7.582097 2.784056 5.628488 41 H 3.371844 5.124868 4.127542 3.185746 4.516326 42 H 3.388288 7.774341 4.646013 6.937096 6.028405 43 H 2.134547 7.864198 3.942794 6.556812 4.534022 44 H 2.799479 5.165073 2.694450 3.631029 2.580219 45 H 4.099048 4.604355 3.798682 2.525956 3.094579 46 H 4.288721 7.319514 6.177228 2.624421 3.062932 47 H 4.442107 8.545680 6.759510 3.894452 2.514771 48 H 3.111889 7.776444 5.647227 3.725674 2.483845 36 37 38 39 40 36 H 0.000000 37 H 2.305140 0.000000 38 H 4.709323 2.464242 0.000000 39 H 6.294140 4.960123 4.302243 0.000000 40 H 4.753360 4.298151 4.959715 2.479243 0.000000 41 H 8.257490 8.866479 10.172185 7.450946 5.537404 42 H 11.070666 12.230558 13.937549 11.672539 9.566802 43 H 9.655634 11.096455 13.091512 11.581949 9.261540 44 H 5.955860 7.008341 8.972489 8.261989 6.071190 45 H 4.829015 5.473632 7.276916 6.601617 4.539118 46 H 5.804303 6.861159 8.438410 6.353247 4.008958 47 H 5.388553 6.969320 8.867917 7.527300 5.132648 48 H 6.710709 8.105538 9.918314 8.070771 5.680534 41 42 43 44 45 41 H 0.000000 42 H 4.287013 0.000000 43 H 4.956945 2.528880 0.000000 44 H 4.484596 5.966237 4.506480 0.000000 45 H 4.552421 7.169137 6.066599 1.778094 0.000000 46 H 3.523014 6.480011 6.127078 4.755492 4.377554 47 H 4.896108 6.910782 6.020212 4.915505 4.848527 48 H 3.518199 5.183800 4.622305 4.442350 4.752057 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776146 1.772822 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359091 0.0722492 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8916866622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000269 -0.000037 0.000069 Rot= 1.000000 0.000002 -0.000004 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3060 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2259 855. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268861 A.U. after 6 cycles NFock= 6 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 -0.000001163 -0.000004039 0.000000954 2 9 -0.000003593 -0.000000533 -0.000000129 3 9 -0.000002863 0.000003974 0.000003970 4 8 -0.000002923 0.000004126 -0.000002561 5 7 -0.000003691 -0.000004661 0.000002536 6 7 -0.000003098 0.000000904 0.000002793 7 7 -0.000006229 -0.000000161 0.000000055 8 7 0.000001224 -0.000001245 -0.000002051 9 7 0.000003754 -0.000000049 0.000001916 10 6 -0.000002857 0.000003710 0.000001388 11 6 -0.000000143 0.000006006 -0.000001480 12 6 0.000002646 0.000009018 0.000002539 13 6 0.000003531 -0.000010779 0.000004696 14 6 0.000002598 0.000003550 -0.000000437 15 6 -0.000001816 -0.000001792 -0.000002287 16 6 0.000000909 -0.000004625 -0.000001979 17 6 0.000001634 -0.000001548 0.000000934 18 6 -0.000001032 -0.000002667 0.000000063 19 6 -0.000004169 0.000003374 -0.000003612 20 6 -0.000000942 0.000001007 -0.000003068 21 6 -0.000000172 -0.000003171 0.000002491 22 6 -0.000004250 0.000001553 0.000000520 23 6 0.000006719 -0.000002624 0.000001152 24 6 0.000000165 0.000001423 -0.000002042 25 6 0.000004377 0.000000569 -0.000000998 26 6 0.000002686 0.000000133 -0.000001824 27 6 -0.000002540 0.000001350 0.000003029 28 6 0.000007079 0.000000868 -0.000007689 29 6 -0.000001364 0.000000982 0.000003071 30 6 -0.000001251 0.000000376 0.000001430 31 6 0.000001652 -0.000000557 -0.000004959 32 1 -0.000003267 0.000002064 0.000002807 33 1 -0.000002618 0.000000994 0.000001146 34 1 -0.000002329 0.000001973 -0.000002082 35 1 0.000002149 -0.000001552 -0.000001355 36 1 -0.000001201 -0.000002608 -0.000001427 37 1 0.000000457 -0.000003073 -0.000000566 38 1 -0.000000270 -0.000001272 -0.000000376 39 1 0.000002482 0.000001450 -0.000000241 40 1 0.000002263 -0.000000062 0.000000422 41 1 0.000000814 0.000001713 0.000001689 42 1 0.000000926 0.000001499 0.000000168 43 1 -0.000001012 -0.000000428 0.000000619 44 1 -0.000000940 -0.000002276 0.000003285 45 1 -0.000002398 -0.000001309 -0.000000509 46 1 0.000004210 -0.000000121 0.000000203 47 1 0.000003878 -0.000001087 -0.000001202 48 1 0.000001977 -0.000000380 -0.000001001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010779 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008526 RMS 0.000001430 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.17D-09 DEPred=-6.63D-09 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.02D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00294 0.00337 0.00479 0.00728 Eigenvalues --- 0.00977 0.01126 0.01259 0.01521 0.01644 Eigenvalues --- 0.01768 0.01795 0.01874 0.02093 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02201 Eigenvalues --- 0.02209 0.02212 0.02215 0.02219 0.02233 Eigenvalues --- 0.02243 0.02262 0.02268 0.02273 0.02355 Eigenvalues --- 0.02387 0.02479 0.02509 0.02678 0.03273 Eigenvalues --- 0.04438 0.04756 0.04912 0.05071 0.05490 Eigenvalues --- 0.05569 0.05662 0.05888 0.06322 0.06752 Eigenvalues --- 0.07108 0.08369 0.08496 0.09435 0.12772 Eigenvalues --- 0.15341 0.15613 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16014 Eigenvalues --- 0.16024 0.16157 0.16158 0.16763 0.17541 Eigenvalues --- 0.18616 0.19515 0.20735 0.21999 0.22379 Eigenvalues --- 0.22671 0.22953 0.23482 0.23724 0.23935 Eigenvalues --- 0.24343 0.24609 0.24745 0.24837 0.24991 Eigenvalues --- 0.25029 0.25176 0.25385 0.25886 0.25976 Eigenvalues --- 0.27418 0.28949 0.29448 0.29648 0.30647 Eigenvalues --- 0.31477 0.33101 0.34412 0.34527 0.34589 Eigenvalues --- 0.34603 0.34667 0.35057 0.35084 0.35377 Eigenvalues --- 0.35433 0.35495 0.35543 0.35555 0.35582 Eigenvalues --- 0.35637 0.35781 0.35835 0.36097 0.36466 Eigenvalues --- 0.38651 0.39841 0.40639 0.41953 0.42566 Eigenvalues --- 0.43147 0.43475 0.45786 0.45932 0.46686 Eigenvalues --- 0.46774 0.46985 0.47180 0.47334 0.47684 Eigenvalues --- 0.48064 0.48208 0.50361 0.50665 0.52790 Eigenvalues --- 0.53636 0.53794 0.54745 0.56329 0.60257 Eigenvalues --- 0.64871 0.69055 1.30808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.63434537D-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: 1.55207 -0.55207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022313 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 3.27704 0.00000 -0.00000 0.00000 -0.00000 3.27704 R2 3.24460 -0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55771 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53959 -0.00001 0.00000 -0.00001 -0.00000 2.53958 R5 2.65594 -0.00001 0.00001 -0.00002 -0.00001 2.65593 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54758 -0.00000 0.00001 -0.00001 0.00001 2.54758 R8 2.54197 0.00000 -0.00000 0.00001 0.00000 2.54197 R9 2.73977 -0.00001 -0.00000 -0.00001 -0.00002 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00001 0.00000 -0.00001 2.56910 R12 2.49568 -0.00000 0.00000 -0.00001 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00001 0.00000 -0.00000 2.45985 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18816 0.00000 -0.00000 0.00000 -0.00000 2.18815 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92931 0.00001 -0.00001 0.00002 0.00000 2.92932 R19 2.06210 -0.00000 0.00001 -0.00001 0.00000 2.06210 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94792 -0.00000 -0.00002 -0.00001 -0.00002 2.94790 R22 2.87989 0.00000 0.00001 0.00000 0.00001 2.87991 R23 2.89995 0.00000 0.00001 -0.00000 0.00000 2.89995 R24 2.84717 0.00000 0.00000 0.00001 0.00001 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06356 0.00000 0.00000 0.00000 0.00001 2.06356 R27 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06362 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71776 -0.00000 0.00000 -0.00001 -0.00000 2.71776 R33 2.64758 0.00000 -0.00000 0.00000 0.00000 2.64758 R34 2.64644 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R37 2.64563 0.00000 -0.00000 0.00000 0.00000 2.64563 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 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 2.63488 -0.00000 -0.00000 -0.00000 -0.00001 2.63487 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00001 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00001 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00001 2.61681 R51 2.04770 -0.00000 0.00000 -0.00000 0.00000 2.04770 A1 1.56244 0.00000 -0.00000 0.00001 0.00000 1.56244 A2 1.86871 -0.00001 0.00000 -0.00002 -0.00002 1.86869 A3 1.91399 0.00000 -0.00001 0.00001 -0.00000 1.91399 A4 2.11151 -0.00000 0.00001 -0.00001 -0.00000 2.11151 A5 2.25561 -0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00001 -0.00001 -0.00000 1.79080 A7 1.78716 0.00000 0.00001 -0.00000 0.00001 1.78716 A8 1.95439 0.00000 0.00001 0.00000 0.00001 1.95440 A9 2.00627 0.00000 -0.00001 0.00001 -0.00000 2.00627 A10 2.12425 -0.00000 0.00001 -0.00001 -0.00001 2.12424 A11 2.15265 0.00000 0.00000 0.00000 0.00001 2.15266 A12 1.92653 -0.00000 0.00000 -0.00001 -0.00000 1.92653 A13 2.14316 0.00000 0.00002 -0.00000 0.00002 2.14318 A14 2.21345 0.00000 -0.00002 0.00001 -0.00002 2.21343 A15 1.94484 -0.00000 0.00002 -0.00001 0.00001 1.94485 A16 1.90237 0.00000 0.00001 -0.00001 0.00000 1.90238 A17 1.85966 0.00000 -0.00000 0.00001 0.00000 1.85966 A18 1.93270 0.00000 -0.00002 0.00001 -0.00000 1.93270 A19 1.91825 -0.00000 -0.00000 -0.00000 -0.00001 1.91824 A20 1.90424 -0.00000 0.00000 -0.00001 -0.00001 1.90423 A21 1.91255 0.00000 -0.00000 0.00001 0.00000 1.91255 A22 1.93153 -0.00000 0.00001 -0.00001 0.00000 1.93154 A23 1.86731 -0.00000 -0.00000 -0.00003 -0.00003 1.86728 A24 1.91958 -0.00000 -0.00002 0.00002 -0.00000 1.91958 A25 1.90669 0.00000 0.00001 0.00002 0.00002 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93811 -0.00000 0.00001 -0.00001 -0.00000 1.93810 A28 1.92736 0.00000 0.00001 0.00001 0.00002 1.92739 A29 1.88704 -0.00000 -0.00000 -0.00001 -0.00001 1.88703 A30 1.91080 -0.00000 -0.00002 -0.00000 -0.00002 1.91077 A31 1.90982 0.00000 0.00001 0.00000 0.00001 1.90982 A32 1.88989 0.00000 -0.00000 0.00001 0.00001 1.88990 A33 1.91764 -0.00000 -0.00001 -0.00001 -0.00002 1.91762 A34 1.92418 0.00000 0.00001 0.00000 0.00001 1.92419 A35 1.92873 0.00000 0.00002 -0.00001 0.00001 1.92874 A36 1.89984 0.00000 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001343 0.000006 NO RMS Displacement 0.000223 0.000004 NO Predicted change in Energy=-2.513806D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947289 6.664781 2 9 0 -2.011694 10.803052 2.889741 3 9 0 2.350349 9.529891 -0.057451 4 8 0 1.107061 8.410721 4.442007 5 7 0 1.134145 11.170626 5.057572 6 7 0 2.182607 10.901305 5.861083 7 7 0 2.701888 12.555349 4.412803 8 7 0 -0.483013 7.355925 6.490651 9 7 0 3.712592 4.225045 12.039532 10 6 0 3.095474 11.755816 5.439499 11 6 0 1.462357 12.152827 4.199087 12 6 0 -0.086773 10.392892 5.137893 13 6 0 -0.045003 9.172808 4.182620 14 6 0 -1.330187 8.307858 4.366046 15 6 0 -1.303402 7.079264 3.446914 16 6 0 -1.463191 7.860734 5.798674 17 6 0 -2.194716 7.255801 8.035724 18 6 0 -0.875984 7.013107 7.769634 19 6 0 2.938031 4.698347 11.320628 20 6 0 0.107484 6.424461 8.696830 21 6 0 -0.142830 6.372440 10.074343 22 6 0 0.779747 5.804263 10.938485 23 6 0 1.975740 5.285820 10.427757 24 6 0 2.242224 5.339911 9.055377 25 6 0 1.310020 5.907175 8.199283 26 6 0 0.060997 9.664537 2.744051 27 6 0 1.175240 9.353379 1.965750 28 6 0 1.265747 9.842781 0.671777 29 6 0 0.286484 10.641256 0.103432 30 6 0 -0.830031 10.957726 0.870909 31 6 0 -0.920376 10.467533 2.162846 32 1 0 4.075865 11.808543 5.891208 33 1 0 0.774824 12.536977 3.457870 34 1 0 0.974080 7.975506 5.303708 35 1 0 -2.195493 8.928080 4.118681 36 1 0 -2.751236 7.051210 8.938255 37 1 0 -1.056779 6.793330 10.479383 38 1 0 0.584678 5.767121 12.004157 39 1 0 3.171098 4.936871 8.667936 40 1 0 1.505539 5.946579 7.133985 41 1 0 1.965620 8.736649 2.373540 42 1 0 0.399834 11.002946 -0.911383 43 1 0 -1.629364 11.578492 0.483750 44 1 0 -0.935035 11.038123 4.903632 45 1 0 -0.171363 10.052844 6.171557 46 1 0 -0.415434 6.478910 3.655558 47 1 0 -2.191231 6.465013 3.611106 48 1 0 -1.282896 7.385878 2.398736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828187 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660614 4.226040 4.800358 0.000000 5 N 5.455277 3.838086 5.507688 2.827849 0.000000 6 N 5.987483 5.141078 6.077660 3.061631 1.348123 7 N 7.641804 5.254343 5.409266 4.440976 2.188836 8 N 2.555509 5.214030 7.458667 2.799620 4.384160 9 N 9.343836 12.639474 13.279085 9.057100 10.180238 10 C 7.260299 5.787244 5.977158 4.017267 2.082097 11 C 6.584106 3.950356 5.078036 3.766777 1.345154 12 C 4.072511 2.987932 5.803097 2.416299 1.449815 13 C 4.022193 2.863059 4.882973 1.405458 2.479356 14 C 2.842612 2.978241 5.882775 2.440600 3.840127 15 C 3.723248 3.831281 5.624593 2.928023 5.027434 16 C 1.734134 4.173725 7.184940 2.957909 4.272091 17 C 1.716969 6.252810 9.556599 5.015015 5.939408 18 C 2.539538 6.282267 8.832140 4.118118 5.355452 19 C 8.188732 11.525930 12.375374 8.028050 9.185329 20 C 3.984523 7.575305 9.555709 4.800823 6.068304 21 C 4.696692 8.645315 10.901316 6.118825 7.058417 22 C 6.071710 9.877364 11.715704 7.007495 7.969228 23 C 6.755374 10.156828 11.317776 6.807996 8.011125 24 C 6.293511 9.271289 10.030517 5.657000 7.155943 25 C 4.977541 7.949505 9.076344 4.519520 6.132308 26 C 5.240796 2.369280 3.620452 2.355709 2.961812 27 C 6.417433 3.621031 2.346355 2.650491 3.586563 28 C 7.575733 4.072236 1.343888 4.036163 4.584287 29 C 7.801811 3.615428 2.349586 4.946905 5.053935 30 C 6.868876 2.344341 3.607684 4.795029 4.629412 31 C 5.549016 1.353486 4.062824 3.679070 3.618678 32 H 8.065610 6.861355 6.599713 4.739111 3.123397 33 H 6.732105 3.330758 4.886955 4.254985 2.134261 34 H 4.165853 4.768343 5.749109 0.974486 3.208581 35 H 2.834382 2.249355 6.202172 3.358432 4.122744 36 H 2.452857 7.155960 10.634508 6.078731 6.864800 37 H 4.417770 8.636689 11.407110 6.614232 7.304581 38 H 6.771149 10.731930 12.757681 8.027927 8.817869 39 H 7.120607 9.729385 9.894535 5.846909 7.486228 40 H 4.918466 7.346419 8.079022 3.671175 5.633835 41 H 6.582526 4.511709 2.585917 2.263164 3.717476 42 H 8.834269 4.505993 2.589131 5.989874 6.016291 43 H 7.291742 2.556615 4.508634 5.761128 5.359401 44 H 4.094845 2.295694 6.138473 3.359537 2.079124 45 H 3.531312 3.836659 6.740405 2.705971 2.048109 46 H 4.207365 4.672551 5.544770 2.582322 5.136053 47 H 3.481061 4.401271 6.593765 3.918534 5.940807 48 H 4.619226 3.528358 4.881610 3.307137 5.218794 6 7 8 9 10 6 N 0.000000 7 N 2.258988 0.000000 8 N 4.480135 6.441666 0.000000 9 N 9.224236 11.339421 7.628603 0.000000 10 C 1.319563 1.359510 5.767975 10.032636 0.000000 11 C 2.201658 1.320657 5.660919 11.374791 2.088854 12 C 2.435482 3.602584 3.348153 10.005505 3.474943 13 C 3.281338 4.363482 2.969836 10.016533 4.256086 14 C 4.615281 5.856705 2.477464 10.048948 5.712021 15 C 5.708630 6.852941 3.164477 10.350838 6.722398 16 C 4.747716 6.427124 1.301696 8.885678 6.006837 17 C 6.097518 8.073878 2.308073 7.753208 7.414623 18 C 5.302418 7.401752 1.381212 6.860054 6.610242 19 C 8.297831 10.464525 6.488061 1.157921 9.188054 20 C 5.691198 7.916540 2.466482 5.385898 6.925434 21 C 6.608316 8.852899 3.731731 4.830896 7.806992 22 C 7.329930 9.584170 4.877032 3.508249 8.427481 23 C 7.240925 9.463246 5.082480 2.596096 8.246052 24 C 6.413749 8.592283 4.250770 3.508573 7.413936 25 C 5.583004 7.776436 2.869367 4.832124 6.709014 26 C 3.968213 4.256270 4.434259 11.372256 4.565845 27 C 4.310972 4.309447 5.216738 11.585294 4.639605 28 C 5.374942 4.838988 6.565205 12.914018 5.453328 29 C 6.067408 5.297981 7.223718 13.977713 6.132396 30 C 5.829322 5.250892 6.683928 13.809509 6.076064 31 C 4.847021 4.747850 5.348204 12.569088 5.340710 32 H 2.099623 2.152025 6.400665 9.769508 1.080735 33 H 3.229970 2.150770 6.133777 12.302992 3.149997 34 H 3.214266 4.975338 1.978847 8.181487 4.336992 35 H 5.108556 6.101470 3.321220 10.943669 6.142881 36 H 6.973882 8.972838 3.350888 7.706244 8.280014 37 H 6.978380 9.172341 4.068870 5.637113 8.201701 38 H 8.163981 10.401503 5.836352 3.487562 9.233812 39 H 6.665584 8.738851 4.893354 3.488205 7.544967 40 H 5.160234 7.246512 2.520809 5.647933 6.256710 41 H 4.110447 4.391259 4.985259 10.809157 4.448826 42 H 7.003920 6.004696 8.298813 14.988012 6.940245 43 H 6.626116 5.928867 7.431491 14.701897 6.849452 44 H 3.264218 3.971158 4.035038 10.905940 4.128830 45 H 2.521399 4.196584 2.733554 9.136819 3.756094 46 H 5.583165 6.871261 2.968413 9.613091 6.584426 47 H 6.623711 7.853505 3.464609 10.531427 7.699667 48 H 6.029576 6.830696 4.169470 11.308878 6.892948 11 12 13 14 15 11 C 0.000000 12 C 2.525576 0.000000 13 C 3.339599 1.550127 0.000000 14 C 4.754994 2.547389 1.559962 0.000000 15 C 5.827197 3.914042 2.551031 1.534589 0.000000 16 C 5.435032 2.956853 2.518814 1.506662 2.483344 17 C 7.216290 4.762582 4.810675 3.914176 4.677904 18 C 6.680822 4.355670 4.268666 3.669754 4.344303 19 C 10.414569 8.933281 8.937027 8.922582 9.254938 20 C 7.408074 5.334062 5.287225 4.936574 5.475489 21 C 8.396912 6.366766 6.524111 6.143314 6.765304 22 C 9.283842 7.446694 7.594012 7.342804 7.879643 23 C 9.285240 7.636675 7.628487 7.536989 7.918420 24 C 8.402831 6.804670 6.608046 6.600050 6.859422 25 C 7.418420 5.607567 5.351078 5.237144 5.548763 26 C 3.205079 2.506555 1.523980 2.531173 3.006532 27 C 3.592651 3.568719 2.536949 3.623769 3.675474 28 C 4.221005 4.698737 3.806960 4.768908 4.683902 29 C 4.521273 5.054384 4.348103 5.121352 5.137548 30 C 4.214271 4.367908 3.843127 4.414514 4.679994 31 C 3.558639 3.090529 2.553836 3.112271 3.643612 32 H 3.132448 4.460842 5.181498 6.618633 7.568168 33 H 1.081516 2.856909 3.537656 4.810540 5.840014 34 H 4.348404 2.645120 1.931036 2.509843 3.072109 35 H 4.877021 2.762457 2.165315 1.092986 2.159911 36 H 8.138832 5.719174 5.868640 4.950115 5.679070 37 H 8.632055 6.513776 6.806969 6.304081 7.042599 38 H 10.122583 8.306274 8.554042 8.274224 8.860754 39 H 8.657969 7.269325 6.957336 7.080351 7.202087 40 H 6.865349 5.127333 4.639321 4.612859 4.771543 41 H 3.905915 3.820616 2.739637 3.875085 3.819105 42 H 5.344913 6.099401 5.431036 6.173146 6.106639 43 H 4.867477 5.044431 4.688193 5.085152 5.397188 44 H 2.736135 1.091214 2.188929 2.810603 4.234416 45 H 3.312040 1.091444 2.178600 2.765451 4.188958 46 H 6.001239 4.198165 2.769856 2.164860 1.091991 47 H 6.785696 4.710420 3.502154 2.169657 1.092019 48 H 5.788047 4.239791 2.812071 2.173153 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224403 1.367025 0.000000 19 C 7.737146 6.608801 5.702139 0.000000 20 C 3.595721 2.535411 1.474247 4.227977 0.000000 21 C 4.715901 3.024323 2.501930 3.721226 1.401038 22 C 5.973065 4.402319 3.774171 2.455051 2.421075 23 C 6.315445 5.195705 4.263973 1.438175 2.789802 24 C 5.539925 4.939308 3.765095 2.455018 2.421140 25 C 4.155721 3.758819 2.487227 3.722160 1.400440 26 C 3.861033 6.236350 5.758863 10.319789 6.777598 27 C 4.886779 7.252656 6.585550 10.596721 7.417958 28 C 6.136830 8.537856 7.935593 11.944026 8.799316 29 C 6.574834 8.974348 8.560692 12.968205 9.573917 30 C 5.854495 8.179315 7.946983 12.750480 9.092549 31 C 4.506583 6.813946 6.585674 11.490683 7.752153 32 H 6.802565 8.040311 7.144614 9.018213 7.253131 33 H 5.688173 7.593796 7.199279 11.311346 8.078050 34 H 2.489669 4.245369 3.229511 7.127426 3.830145 35 H 2.120818 4.259078 4.328705 9.803660 5.703618 36 H 3.488748 1.079877 2.209909 6.601472 2.936559 37 H 4.818046 2.735005 2.724652 4.588590 2.160803 38 H 6.861851 5.068497 4.649430 2.673530 3.405616 39 H 6.185327 5.879548 4.636440 2.673573 3.405802 40 H 3.776295 4.027292 2.685737 4.597618 2.150677 41 H 4.924988 7.180643 6.337440 9.864271 6.984474 42 H 7.639975 10.041091 9.638806 13.993302 10.647335 43 H 6.488278 8.719954 8.631016 13.624809 9.850653 44 H 3.343029 5.069789 4.941479 9.816885 6.063091 45 H 2.571615 3.923331 3.505758 8.053067 4.429438 46 H 2.756842 4.791165 4.174098 8.553913 5.068612 47 H 2.695095 4.494731 4.395866 9.426939 5.581247 48 H 3.437670 5.711740 5.399174 10.229331 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385899 0.000000 23 C 2.407070 1.400009 0.000000 24 C 2.791575 2.429106 1.399059 0.000000 25 C 2.417250 2.791954 2.407356 1.386971 0.000000 26 C 8.038199 9.086643 9.048688 7.955689 6.740727 27 C 8.739141 9.657257 9.422919 8.216398 7.124003 28 C 10.121048 11.043148 10.791160 9.566300 8.494369 29 C 10.854776 11.875950 11.752701 10.586147 9.434085 30 C 10.305352 11.423907 11.461946 10.391540 9.153849 31 C 8.942379 10.082081 10.175775 9.154318 7.887339 32 H 8.052777 8.508278 8.218073 7.430841 6.913990 33 H 9.089627 10.064247 10.129206 9.234885 8.168336 34 H 5.155218 6.041753 5.873127 4.757055 3.574242 35 H 6.798134 8.069697 8.394622 7.545810 6.169749 36 H 2.924928 4.245426 5.261133 5.279859 4.283538 37 H 1.084669 2.135850 3.386948 3.876034 3.403802 38 H 2.149386 1.084014 2.156789 3.409585 3.875926 39 H 3.875689 3.409740 2.155834 1.084140 2.150520 40 H 3.397674 3.875725 3.392141 2.145343 1.083808 41 H 8.326909 9.130360 8.762348 7.500753 6.509610 42 H 11.934079 12.945656 12.796293 11.610369 10.478529 43 H 11.013275 12.183884 12.307631 11.286358 10.016650 44 H 7.009453 8.170265 8.489850 7.733148 6.498324 45 H 5.364506 6.455901 6.741647 6.029391 4.846931 46 H 6.425454 7.411116 7.280375 6.125236 4.893824 47 H 6.780705 7.934343 8.075945 7.110659 5.798389 48 H 7.825711 8.926552 8.915948 7.805340 6.523506 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403646 1.386388 0.000000 29 C 2.824481 2.432436 1.385473 0.000000 30 C 2.444366 2.791723 2.382235 1.391323 0.000000 31 C 1.394881 2.381553 2.718959 2.393299 1.384757 32 H 5.533582 5.463577 6.245274 7.015719 7.070722 33 H 3.044667 3.538651 3.906662 3.883875 3.429571 34 H 3.199749 3.616761 5.002656 5.884036 5.638985 35 H 2.742941 4.022167 4.969709 5.021694 4.065952 36 H 7.287407 8.326645 9.605398 10.008510 9.167004 37 H 8.326381 9.166117 10.530072 11.147702 10.474559 38 H 10.060500 10.676124 12.062242 12.863645 12.364990 39 H 8.192434 8.270930 9.572714 10.686988 10.632654 40 H 5.931395 6.198874 7.549704 8.541356 8.354197 41 H 2.150778 1.082289 2.146939 3.405938 3.873854 42 H 3.907473 3.405910 2.145270 1.083290 2.165913 43 H 3.410205 3.874694 3.380786 2.166455 1.083594 44 H 2.746381 3.990334 4.917405 4.969057 4.034890 45 H 3.457250 4.471175 5.688321 6.113755 5.417520 46 H 3.347545 3.694356 4.800515 5.516830 5.290175 47 H 4.007652 4.731066 5.656825 5.990314 5.435624 48 H 2.667879 3.178202 3.938824 4.281222 3.911194 31 32 33 34 35 31 C 0.000000 32 H 6.376630 0.000000 33 H 2.972101 4.165168 0.000000 34 H 4.434431 4.965722 4.924818 0.000000 35 H 2.796628 7.125227 4.720550 3.515377 0.000000 36 H 7.805734 8.861491 8.518295 5.286042 5.201902 37 H 9.093028 8.517497 9.254507 5.684149 6.805319 38 H 11.009562 9.276600 10.904408 7.065735 8.938777 39 H 9.468082 7.466505 9.520952 5.037680 8.088619 40 H 7.143971 6.520253 7.581630 2.783687 5.628414 41 H 3.371843 5.124808 4.127500 3.185651 4.516306 42 H 3.388290 7.774152 4.645884 6.937039 6.028460 43 H 2.134539 7.864043 3.942614 6.556784 4.534083 44 H 2.799588 5.165072 2.694514 3.631033 2.580152 45 H 4.099116 4.604348 3.798722 2.525972 3.094592 46 H 4.288622 7.319487 6.177052 2.624299 3.062928 47 H 4.442151 8.545682 6.759417 3.894315 2.514826 48 H 3.111859 7.776480 5.647105 3.725649 2.483834 36 37 38 39 40 36 H 0.000000 37 H 2.304944 0.000000 38 H 4.709243 2.464228 0.000000 39 H 6.294247 4.960113 4.302238 0.000000 40 H 4.753497 4.298156 4.959714 2.479233 0.000000 41 H 8.257416 8.866571 10.172211 7.450564 5.536967 42 H 11.070719 12.230787 13.937690 11.672211 9.566472 43 H 9.655751 11.096770 13.091745 11.581729 9.261301 44 H 5.955858 7.008715 8.972761 8.261693 6.070807 45 H 4.829096 5.474099 7.277241 6.601297 4.538687 46 H 5.804342 6.861106 8.438363 6.353347 4.009111 47 H 5.388483 6.969075 8.867696 7.527371 5.132793 48 H 6.710688 8.105499 9.918282 8.070846 5.680629 41 42 43 44 45 41 H 0.000000 42 H 4.287016 0.000000 43 H 4.956943 2.528892 0.000000 44 H 4.484634 5.966365 4.506601 0.000000 45 H 4.552362 7.169171 6.066673 1.778090 0.000000 46 H 3.522836 6.479854 6.126967 4.755428 4.377537 47 H 4.896051 6.910815 6.020275 4.915485 4.848537 48 H 3.518248 5.183787 4.622253 4.442342 4.752094 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776143 1.772825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359074 0.0722491 0.0650729 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8916969251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000268 -0.000046 0.000086 Rot= 1.000000 0.000003 -0.000004 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1281 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000002005 -0.000004513 0.000000536 2 9 -0.000000687 -0.000002047 0.000001686 3 9 -0.000001262 0.000003293 0.000003081 4 8 -0.000001973 0.000001723 0.000003689 5 7 0.000002052 -0.000003172 0.000002701 6 7 -0.000005192 0.000001678 0.000000569 7 7 -0.000005867 0.000005805 0.000001910 8 7 0.000003714 -0.000002121 -0.000002471 9 7 0.000004644 -0.000000239 0.000002908 10 6 -0.000002586 -0.000000233 0.000001596 11 6 0.000002375 0.000004438 -0.000002795 12 6 -0.000003544 0.000006757 0.000002663 13 6 0.000006685 -0.000007539 -0.000000292 14 6 -0.000003648 -0.000000843 -0.000001378 15 6 0.000001837 -0.000002146 -0.000003248 16 6 0.000001873 0.000001183 -0.000001092 17 6 0.000001551 -0.000001140 -0.000001131 18 6 -0.000001247 -0.000001757 -0.000000411 19 6 -0.000004845 0.000003281 -0.000004520 20 6 -0.000000372 -0.000000298 -0.000002535 21 6 -0.000000536 -0.000001863 0.000002693 22 6 -0.000002563 0.000000407 0.000001988 23 6 0.000004406 -0.000001073 -0.000000541 24 6 0.000003612 -0.000000174 -0.000000907 25 6 0.000002430 0.000000534 -0.000000857 26 6 -0.000002936 0.000003091 0.000000242 27 6 -0.000001442 0.000002984 -0.000000059 28 6 0.000006535 0.000000616 -0.000004633 29 6 -0.000003262 0.000001437 0.000004216 30 6 -0.000001057 0.000000901 -0.000001516 31 6 0.000001901 -0.000002600 -0.000001579 32 1 -0.000003249 0.000002467 0.000002264 33 1 -0.000003528 -0.000000665 0.000001622 34 1 0.000000840 0.000000940 0.000000485 35 1 0.000001082 -0.000002254 -0.000000772 36 1 -0.000000953 -0.000002827 -0.000001362 37 1 0.000000252 -0.000003011 -0.000000858 38 1 -0.000000489 -0.000001058 -0.000000876 39 1 0.000001716 0.000001702 -0.000000440 40 1 0.000001957 0.000000127 0.000000191 41 1 0.000000853 0.000001693 0.000000539 42 1 0.000000545 0.000001773 -0.000000216 43 1 -0.000000274 -0.000000432 0.000000036 44 1 -0.000001558 -0.000001808 0.000001904 45 1 -0.000002494 -0.000001764 -0.000001194 46 1 0.000002227 -0.000000499 -0.000000360 47 1 0.000003016 -0.000000883 -0.000001146 48 1 0.000001460 0.000000129 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007539 RMS 0.000002505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004801 RMS 0.000001190 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.52D-09 DEPred=-2.51D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.63D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00271 0.00309 0.00404 0.00731 Eigenvalues --- 0.00973 0.01127 0.01263 0.01494 0.01641 Eigenvalues --- 0.01792 0.01806 0.01874 0.02097 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02209 0.02214 0.02215 0.02219 0.02233 Eigenvalues --- 0.02242 0.02263 0.02268 0.02274 0.02359 Eigenvalues --- 0.02392 0.02489 0.02526 0.02733 0.03434 Eigenvalues --- 0.04452 0.04881 0.04992 0.05126 0.05483 Eigenvalues --- 0.05617 0.05661 0.05902 0.06551 0.06787 Eigenvalues --- 0.07263 0.08397 0.08497 0.09450 0.12754 Eigenvalues --- 0.15554 0.15661 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16016 Eigenvalues --- 0.16027 0.16126 0.16449 0.16936 0.17645 Eigenvalues --- 0.18964 0.19816 0.20681 0.22004 0.22344 Eigenvalues --- 0.22666 0.22979 0.23487 0.23675 0.23953 Eigenvalues --- 0.24360 0.24620 0.24808 0.24835 0.24986 Eigenvalues --- 0.25028 0.25196 0.25441 0.25965 0.26056 Eigenvalues --- 0.28463 0.29135 0.29462 0.30480 0.30891 Eigenvalues --- 0.31176 0.33171 0.34385 0.34526 0.34607 Eigenvalues --- 0.34612 0.34704 0.35020 0.35168 0.35363 Eigenvalues --- 0.35446 0.35494 0.35545 0.35553 0.35585 Eigenvalues --- 0.35658 0.35786 0.35854 0.36089 0.36649 Eigenvalues --- 0.39239 0.39835 0.40387 0.41957 0.42562 Eigenvalues --- 0.43096 0.43466 0.45744 0.45803 0.46689 Eigenvalues --- 0.46909 0.47167 0.47353 0.47518 0.47528 Eigenvalues --- 0.47803 0.48340 0.49686 0.50511 0.53014 Eigenvalues --- 0.53516 0.53889 0.54281 0.56308 0.60331 Eigenvalues --- 0.64984 0.70040 1.30986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.07458780D-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: 1.43591 -0.43591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011062 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 3.27704 0.00000 -0.00000 0.00000 0.00000 3.27704 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53958 -0.00000 -0.00000 -0.00000 -0.00001 2.53957 R5 2.65593 -0.00000 -0.00000 -0.00000 -0.00001 2.65592 R6 1.84151 0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54758 -0.00000 0.00000 -0.00001 -0.00000 2.54758 R8 2.54197 0.00000 0.00000 0.00000 0.00001 2.54198 R9 2.73975 0.00000 -0.00001 0.00000 -0.00001 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18815 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00001 0.00001 2.92932 R19 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 -0.00001 0.00001 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00001 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06356 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000615 0.000006 NO RMS Displacement 0.000111 0.000004 NO Predicted change in Energy=-1.048392D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947372 6.664810 2 9 0 -2.011664 10.803055 2.889773 3 9 0 2.350277 9.529798 -0.057527 4 8 0 1.107065 8.410723 4.442042 5 7 0 1.134164 11.170613 5.057586 6 7 0 2.182563 10.901309 5.861183 7 7 0 2.701972 12.555294 4.412882 8 7 0 -0.483022 7.355932 6.490644 9 7 0 3.712613 4.225041 12.039488 10 6 0 3.095477 11.755781 5.439626 11 6 0 1.462459 12.152768 4.199075 12 6 0 -0.086775 10.392913 5.137863 13 6 0 -0.044991 9.172805 4.182615 14 6 0 -1.330188 8.307879 4.366046 15 6 0 -1.303426 7.079280 3.446916 16 6 0 -1.463195 7.860764 5.798677 17 6 0 -2.194699 7.255891 8.035753 18 6 0 -0.875982 7.013145 7.769640 19 6 0 2.938043 4.698350 11.320597 20 6 0 0.107489 6.424488 8.696825 21 6 0 -0.142901 6.372288 10.074320 22 6 0 0.779678 5.804106 10.938453 23 6 0 1.975753 5.285832 10.427736 24 6 0 2.242312 5.340100 9.055378 25 6 0 1.310105 5.907369 8.199292 26 6 0 0.060999 9.664512 2.744033 27 6 0 1.175217 9.353327 1.965707 28 6 0 1.265701 9.842713 0.671723 29 6 0 0.286436 10.641202 0.103400 30 6 0 -0.830057 10.957695 0.870901 31 6 0 -0.920376 10.467512 2.162842 32 1 0 4.075833 11.808511 5.891411 33 1 0 0.774983 12.536898 3.457795 34 1 0 0.974051 7.975506 5.303736 35 1 0 -2.195479 8.928117 4.118677 36 1 0 -2.751216 7.051348 8.938297 37 1 0 -1.056917 6.793033 10.479356 38 1 0 0.584546 5.766824 12.004108 39 1 0 3.171247 4.937191 8.667944 40 1 0 1.505687 5.946904 7.134011 41 1 0 1.965595 8.736588 2.373485 42 1 0 0.399769 11.002884 -0.911420 43 1 0 -1.629389 11.578473 0.483760 44 1 0 -0.935017 11.038153 4.903565 45 1 0 -0.171419 10.052871 6.171525 46 1 0 -0.415444 6.478936 3.655536 47 1 0 -2.191243 6.465022 3.611141 48 1 0 -1.282957 7.385891 2.398736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828141 0.000000 3 F 8.713509 5.416114 0.000000 4 O 4.660596 4.226022 4.800419 0.000000 5 N 5.455231 3.838066 5.507775 2.827830 0.000000 6 N 5.987386 5.141058 6.077853 3.061646 1.348122 7 N 7.641759 5.254385 5.409423 4.440951 2.188836 8 N 2.555510 5.213989 7.458674 2.799595 4.384147 9 N 9.343836 12.639418 13.279088 9.057042 10.180193 10 C 7.260214 5.787256 5.977374 4.017260 2.082096 11 C 6.584091 3.950384 5.078075 3.766728 1.345157 12 C 4.072486 2.987863 5.803125 2.416298 1.449812 13 C 4.022187 2.863034 4.882986 1.405454 2.479359 14 C 2.842620 2.978204 5.882763 2.440605 3.840118 15 C 3.723271 3.831254 5.624563 2.928050 5.027435 16 C 1.734136 4.173681 7.184940 2.957896 4.272071 17 C 1.716968 6.252758 9.556602 5.014982 5.939349 18 C 2.539536 6.282220 8.832147 4.118083 5.355415 19 C 8.188729 11.525876 12.375381 8.027996 9.185286 20 C 3.984521 7.575256 9.555716 4.800777 6.068264 21 C 4.696683 8.645327 10.901382 6.118839 7.058501 22 C 6.071701 9.877365 11.715764 7.007496 7.969295 23 C 6.755375 10.156778 11.317785 6.807944 8.011082 24 C 6.293519 9.271185 10.030466 5.656888 7.155782 25 C 4.977552 7.949395 9.076288 4.519395 6.132129 26 C 5.240790 2.369273 3.620452 2.355732 2.961849 27 C 6.417434 3.621025 2.346355 2.650544 3.586632 28 C 7.575729 4.072239 1.343885 4.036219 4.584366 29 C 7.801789 3.615430 2.349587 4.946946 5.053996 30 C 6.868846 2.344345 3.607685 4.795055 4.629452 31 C 5.548991 1.353488 4.062821 3.679082 3.618705 32 H 8.065500 6.861370 6.599994 4.739116 3.123395 33 H 6.732126 3.330806 4.886889 4.254920 2.134263 34 H 4.165814 4.768306 5.749170 0.974486 3.208572 35 H 2.834397 2.249307 6.202144 3.358431 4.122725 36 H 2.452850 7.155898 10.634509 6.078696 6.864724 37 H 4.417756 8.636758 11.407223 6.614295 7.304768 38 H 6.771135 10.731963 12.757774 8.027956 8.818003 39 H 7.120619 9.729244 9.894436 5.846753 7.485983 40 H 4.918491 7.346259 8.078903 3.670967 5.633534 41 H 6.582536 4.511700 2.585920 2.263225 3.717547 42 H 8.834246 4.505998 2.589131 5.989918 6.016353 43 H 7.291701 2.556621 4.508636 5.761147 5.359428 44 H 4.094850 2.295604 6.138463 3.359538 2.079129 45 H 3.531233 3.836558 6.740449 2.705972 2.048110 46 H 4.207408 4.672507 5.544710 2.582329 5.136036 47 H 3.481081 4.401267 6.593738 3.918543 5.940802 48 H 4.619235 3.528334 4.881593 3.307201 5.218819 6 7 8 9 10 6 N 0.000000 7 N 2.258988 0.000000 8 N 4.480096 6.441634 0.000000 9 N 9.224156 11.339296 7.628597 0.000000 10 C 1.319563 1.359511 5.767926 10.032502 0.000000 11 C 2.201659 1.320656 5.660903 11.374714 2.088854 12 C 2.435478 3.602582 3.348176 10.005519 3.474939 13 C 3.281358 4.363491 2.969831 10.016506 4.256100 14 C 4.615272 5.856709 2.477460 10.048936 5.712015 15 C 5.708652 6.852957 3.164471 10.350827 6.722418 16 C 4.747669 6.427102 1.301696 8.885673 6.006793 17 C 6.097397 8.073800 2.308075 7.753211 7.414503 18 C 5.302332 7.401688 1.381213 6.860053 6.610148 19 C 8.297749 10.464407 6.488056 1.157922 9.187924 20 C 5.691109 7.916457 2.466480 5.385897 6.925324 21 C 6.608353 8.852951 3.731752 4.830895 7.807015 22 C 7.329954 9.584197 4.877046 3.508252 8.427483 23 C 7.240839 9.463136 5.082478 2.596094 8.245925 24 C 6.413539 8.592035 4.250751 3.508569 7.413671 25 C 5.582774 7.776187 2.869340 4.832120 6.708743 26 C 3.968290 4.256338 4.434253 11.372230 4.565926 27 C 4.311117 4.309552 5.216742 11.585283 4.639752 28 C 5.375105 4.839136 6.565208 12.914012 5.453513 29 C 6.067538 5.298131 7.223707 13.977697 6.132561 30 C 5.829406 5.251017 6.683909 13.809483 6.076183 31 C 4.847075 4.747938 5.348184 12.569056 5.340789 32 H 2.099620 2.152029 6.400602 9.769330 1.080735 33 H 3.229971 2.150770 6.133773 12.302931 3.149998 34 H 3.214276 4.975318 1.978809 8.181447 4.336980 35 H 5.108529 6.101474 3.321221 10.943662 6.142867 36 H 6.973736 8.972739 3.350893 7.706262 8.279868 37 H 6.978515 9.172513 4.068911 5.637110 8.201837 38 H 8.164074 10.401611 5.836373 3.487571 9.233895 39 H 6.665291 8.738493 4.893324 3.488201 7.544598 40 H 5.159882 7.246134 2.520762 5.647924 6.256311 41 H 4.110612 4.391344 4.985272 10.809151 4.448975 42 H 7.004058 6.004857 8.298803 14.987999 6.940424 43 H 6.626177 5.928985 7.431465 14.701864 6.849555 44 H 3.264210 3.971167 4.035081 10.905978 4.128830 45 H 2.521387 4.196584 2.733572 9.136865 3.756088 46 H 5.583181 6.871243 2.968421 9.613093 6.584424 47 H 6.623708 7.853518 3.464574 10.531385 7.699669 48 H 6.029637 6.830751 4.169473 11.308881 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525577 0.000000 13 C 3.339589 1.550132 0.000000 14 C 4.754990 2.547380 1.559960 0.000000 15 C 5.827189 3.914039 2.551030 1.534591 0.000000 16 C 5.435023 2.956853 2.518811 1.506663 2.483349 17 C 7.216253 4.762564 4.810662 3.914180 4.677925 18 C 6.680791 4.355677 4.268656 3.669753 4.344309 19 C 10.414498 8.933295 8.937003 8.922571 9.254930 20 C 7.408029 5.334073 5.287209 4.936569 5.475488 21 C 8.397001 6.366881 6.524160 6.143334 6.765289 22 C 9.283906 7.446793 7.594047 7.342816 7.879626 23 C 9.285176 7.636691 7.628466 7.536982 7.918416 24 C 8.402636 6.804592 6.607964 6.600022 6.859435 25 C 7.418217 5.607470 5.350985 5.237114 5.548783 26 C 3.205098 2.506557 1.523985 2.531162 3.006514 27 C 3.592674 3.568745 2.536963 3.623761 3.675451 28 C 4.221051 4.698757 3.806974 4.768897 4.683874 29 C 4.521328 5.054379 4.348106 5.121330 5.137514 30 C 4.214329 4.367885 3.843125 4.414487 4.679961 31 C 3.558685 3.090503 2.553830 3.112245 3.643581 32 H 3.132449 4.460836 5.181517 6.618627 7.568197 33 H 1.081515 2.856910 3.537633 4.810538 5.839991 34 H 4.348371 2.645131 1.931031 2.509830 3.072117 35 H 4.877023 2.762427 2.165308 1.092985 2.159912 36 H 8.138782 5.719143 5.868623 4.950118 5.679096 37 H 8.632262 6.513973 6.807073 6.304125 7.042579 38 H 10.122724 8.306424 8.554108 8.274246 8.860728 39 H 8.657672 7.269186 6.957211 7.080309 7.202109 40 H 6.865017 5.127137 4.639156 4.612810 4.771589 41 H 3.905919 3.820657 2.739652 3.875084 3.819087 42 H 5.344970 6.099395 5.431040 6.173124 6.106606 43 H 4.867536 5.044392 4.688186 5.085121 5.397155 44 H 2.736159 1.091213 2.188936 2.810603 4.234410 45 H 3.312052 1.091444 2.178592 2.765411 4.188935 46 H 6.001193 4.198158 2.769833 2.164858 1.091992 47 H 6.785695 4.710413 3.502152 2.169659 1.092018 48 H 5.788060 4.239793 2.812089 2.173154 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430119 0.000000 18 C 2.224404 1.367025 0.000000 19 C 7.737141 6.608802 5.702136 0.000000 20 C 3.595719 2.535413 1.474246 4.227975 0.000000 21 C 4.715915 3.024299 2.501930 3.721222 1.401040 22 C 5.973074 4.402303 3.774170 2.455050 2.421076 23 C 6.315443 5.195709 4.263974 1.438172 2.789804 24 C 5.539912 4.939328 3.765097 2.455016 2.421142 25 C 4.155706 3.758844 2.487231 3.722157 1.400442 26 C 3.861026 6.236340 5.758855 10.319767 6.777584 27 C 4.886780 7.252657 6.585553 10.596714 7.417957 28 C 6.136827 8.537854 7.935596 11.944024 8.799317 29 C 6.574817 8.974329 8.560680 12.968192 9.573904 30 C 5.854470 8.179285 7.946960 12.750455 9.092526 31 C 4.506560 6.813919 6.585651 11.490653 7.752127 32 H 6.802509 8.040158 7.144491 9.018039 7.252987 33 H 5.688181 7.593797 7.199274 11.311292 8.078028 34 H 2.489638 4.245320 3.229465 7.127386 3.830096 35 H 2.120822 4.259087 4.328709 9.803654 5.703618 36 H 3.488748 1.079877 2.209915 6.601486 2.936572 37 H 4.818077 2.734956 2.724656 4.588583 2.160806 38 H 6.861866 5.068468 4.649428 2.673532 3.405617 39 H 6.185307 5.879576 4.636442 2.673574 3.405804 40 H 3.776273 4.027337 2.685747 4.597612 2.150682 41 H 4.924998 7.180654 6.337452 9.864270 6.984482 42 H 7.639958 10.041072 9.638795 13.993292 10.647324 43 H 6.488245 8.719914 8.630985 13.624778 9.850622 44 H 3.343052 5.069804 4.941514 9.816924 6.063130 45 H 2.571582 3.923277 3.505755 8.053111 4.429457 46 H 2.756861 4.791211 4.174125 8.553918 5.068630 47 H 2.695082 4.494738 4.395846 9.426898 5.581217 48 H 3.437672 5.711753 5.399182 10.229336 6.521008 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407070 1.400012 0.000000 24 C 2.791577 2.429110 1.399060 0.000000 25 C 2.417252 2.791957 2.407356 1.386971 0.000000 26 C 8.038248 9.086680 9.048669 7.955610 6.740641 27 C 8.739201 9.657308 9.422915 8.216332 7.123932 28 C 10.121109 11.043202 10.791160 9.566240 8.494303 29 C 10.854824 11.875991 11.752689 10.586077 9.434009 30 C 10.305390 11.423937 11.461924 10.391462 9.153764 31 C 8.942416 10.082107 10.175748 9.154233 7.887247 32 H 8.052762 8.508241 8.217903 7.430533 6.913685 33 H 9.089738 10.064331 10.129160 9.234711 8.168158 34 H 5.155227 6.041754 5.873085 4.756960 3.574124 35 H 6.798163 8.069719 8.394620 7.545785 6.169721 36 H 2.924889 4.245403 5.261151 5.279905 4.283590 37 H 1.084668 2.135844 3.386946 3.876034 3.403805 38 H 2.149383 1.084014 2.156793 3.409589 3.875928 39 H 3.875690 3.409744 2.155835 1.084140 2.150518 40 H 3.397678 3.875727 3.392139 2.145339 1.083807 41 H 8.326976 9.130418 8.762350 7.500692 6.509544 42 H 11.934127 12.945699 12.796284 11.610303 10.478457 43 H 11.013304 12.183905 12.307601 11.286275 10.016560 44 H 7.009597 8.170392 8.489891 7.733096 6.498256 45 H 5.364635 6.456020 6.741687 6.029338 4.846848 46 H 6.425453 7.411113 7.280386 6.125268 4.893866 47 H 6.780633 7.934272 8.075909 7.110666 5.798408 48 H 7.825708 8.926548 8.915956 7.805361 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403649 1.386391 0.000000 29 C 2.824480 2.432435 1.385473 0.000000 30 C 2.444366 2.791723 2.382238 1.391323 0.000000 31 C 1.394879 2.381550 2.718960 2.393296 1.384756 32 H 5.533680 5.463758 6.245506 7.015925 7.070867 33 H 3.044640 3.538593 3.906614 3.883852 3.429586 34 H 3.199763 3.616808 5.002706 5.884067 5.638996 35 H 2.742922 4.022148 4.969682 5.021654 4.065908 36 H 7.287393 8.326644 9.605393 10.008485 9.166966 37 H 8.326485 9.166229 10.530183 11.147801 10.474649 38 H 10.060570 10.676207 12.062329 12.863719 12.365053 39 H 8.192309 8.270815 9.572607 10.686874 10.632534 40 H 5.931243 6.198734 7.549575 8.541223 8.354057 41 H 2.150775 1.082289 2.146942 3.405938 3.873854 42 H 3.907472 3.405909 2.145269 1.083291 2.165914 43 H 3.410204 3.874694 3.380790 2.166457 1.083594 44 H 2.746365 3.990331 4.917390 4.969014 4.034832 45 H 3.457246 4.471208 5.688348 6.113747 5.417483 46 H 3.347497 3.694300 4.800457 5.516771 5.290121 47 H 4.007644 4.731048 5.656805 5.990294 5.435609 48 H 2.667876 3.178197 3.938808 4.281192 3.911161 31 32 33 34 35 31 C 0.000000 32 H 6.376724 0.000000 33 H 2.972122 4.165170 0.000000 34 H 4.434429 4.965717 4.924777 0.000000 35 H 2.796589 7.125210 4.720563 3.515360 0.000000 36 H 7.805699 8.861304 8.518289 5.285992 5.201908 37 H 9.093120 8.517593 9.254737 5.684199 6.805377 38 H 11.009621 9.276645 10.904569 7.065761 8.938811 39 H 9.467955 7.466087 9.520677 5.037551 8.088577 40 H 7.143822 6.519827 7.581327 2.783482 5.628366 41 H 3.371839 5.124999 4.127426 3.185714 4.516295 42 H 3.388288 7.774380 4.645861 6.937073 6.028420 43 H 2.134538 7.864170 3.942648 6.556786 4.534034 44 H 2.799537 5.165066 2.694548 3.631045 2.580129 45 H 4.099074 4.604334 3.798737 2.525986 3.094524 46 H 4.288569 7.319500 6.176984 2.624306 3.062926 47 H 4.442139 8.545686 6.759415 3.894294 2.514845 48 H 3.111831 7.776565 5.647087 3.725688 2.483818 36 37 38 39 40 36 H 0.000000 37 H 2.304830 0.000000 38 H 4.709194 2.464219 0.000000 39 H 6.294308 4.960114 4.302244 0.000000 40 H 4.753574 4.298163 4.959715 2.479226 0.000000 41 H 8.257427 8.866686 10.172300 7.450451 5.536827 42 H 11.070694 12.230886 13.937766 11.672101 9.566345 43 H 9.655701 11.096851 13.091799 11.581606 9.261162 44 H 5.955859 7.008948 8.972942 8.261579 6.070646 45 H 4.829028 5.474309 7.277410 6.601190 4.538505 46 H 5.804399 6.861098 8.438349 6.353390 4.009188 47 H 5.388500 6.968979 8.867603 7.527404 5.132869 48 H 6.710705 8.105491 9.918271 8.070875 5.680673 41 42 43 44 45 41 H 0.000000 42 H 4.287017 0.000000 43 H 4.956943 2.528895 0.000000 44 H 4.484647 5.966318 4.506526 0.000000 45 H 4.552422 7.169163 6.066615 1.778085 0.000000 46 H 3.522783 6.479797 6.126917 4.755418 4.377530 47 H 4.896030 6.910796 6.020264 4.915485 4.848496 48 H 3.518254 5.183757 4.622217 4.442325 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776145 1.772825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359066 0.0722495 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935378572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000170 -0.000016 0.000040 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1108 589. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 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 -0.000001406 -0.000003165 -0.000000861 2 9 -0.000001618 -0.000001371 -0.000001312 3 9 0.000000318 0.000002955 0.000001710 4 8 -0.000001336 0.000002559 -0.000001283 5 7 0.000002710 -0.000002568 0.000000342 6 7 -0.000004270 0.000000889 -0.000000971 7 7 -0.000001937 0.000001792 -0.000001474 8 7 0.000001907 -0.000001344 -0.000000443 9 7 0.000002999 0.000000547 0.000001858 10 6 -0.000004340 0.000003107 0.000004988 11 6 -0.000001281 0.000005530 0.000002310 12 6 -0.000004714 0.000003286 0.000002736 13 6 0.000004001 -0.000001999 -0.000000998 14 6 -0.000004426 -0.000003635 -0.000001317 15 6 0.000003169 -0.000001429 -0.000002119 16 6 0.000001548 0.000000718 -0.000001563 17 6 0.000001210 -0.000002096 -0.000002117 18 6 0.000000006 -0.000001784 -0.000000303 19 6 -0.000001372 0.000001673 -0.000002324 20 6 0.000000642 -0.000001016 -0.000001597 21 6 -0.000000168 -0.000001464 0.000000720 22 6 -0.000000244 -0.000000721 0.000001080 23 6 0.000001617 0.000000239 -0.000001028 24 6 0.000003589 -0.000000409 0.000000481 25 6 0.000000592 0.000000803 -0.000000376 26 6 -0.000000138 0.000000719 0.000002186 27 6 -0.000001143 0.000002575 0.000000325 28 6 0.000003773 0.000000923 -0.000000641 29 6 -0.000002218 0.000001135 0.000002603 30 6 -0.000001207 0.000000867 -0.000001173 31 6 0.000000844 -0.000000760 0.000000311 32 1 -0.000002943 0.000002743 0.000001713 33 1 -0.000003465 -0.000000594 0.000001372 34 1 0.000001070 0.000000483 0.000001020 35 1 0.000000509 -0.000002732 -0.000000128 36 1 -0.000000394 -0.000003046 -0.000001507 37 1 -0.000000046 -0.000002699 -0.000000997 38 1 -0.000000135 -0.000001191 -0.000000868 39 1 0.000001484 0.000001758 -0.000000081 40 1 0.000001593 0.000000416 0.000000045 41 1 0.000001473 0.000001312 0.000000720 42 1 0.000000221 0.000001680 0.000000126 43 1 -0.000000241 -0.000000449 -0.000000241 44 1 -0.000000621 -0.000001613 0.000001696 45 1 -0.000001202 -0.000000681 -0.000000458 46 1 0.000001780 -0.000000546 -0.000000667 47 1 0.000002317 -0.000001322 -0.000001265 48 1 0.000001495 -0.000000076 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005530 RMS 0.000001886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003356 RMS 0.000000773 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.02D-09 DEPred=-1.05D-09 R= 9.73D-01 Trust test= 9.73D-01 RLast= 4.78D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00240 0.00312 0.00376 0.00735 Eigenvalues --- 0.00970 0.01131 0.01259 0.01437 0.01634 Eigenvalues --- 0.01794 0.01808 0.01873 0.02097 0.02101 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02215 0.02217 0.02222 0.02233 Eigenvalues --- 0.02244 0.02264 0.02266 0.02279 0.02373 Eigenvalues --- 0.02417 0.02489 0.02570 0.02795 0.03681 Eigenvalues --- 0.04481 0.04838 0.05118 0.05132 0.05516 Eigenvalues --- 0.05628 0.05662 0.05944 0.06739 0.06866 Eigenvalues --- 0.07594 0.08445 0.08524 0.09525 0.12713 Eigenvalues --- 0.15558 0.15691 0.15967 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16017 Eigenvalues --- 0.16024 0.16072 0.16474 0.17054 0.17437 Eigenvalues --- 0.19038 0.19732 0.20869 0.22025 0.22229 Eigenvalues --- 0.22751 0.23011 0.23265 0.23590 0.24016 Eigenvalues --- 0.24478 0.24613 0.24795 0.24866 0.24971 Eigenvalues --- 0.25006 0.25318 0.25540 0.25955 0.26306 Eigenvalues --- 0.28232 0.29214 0.29566 0.30717 0.31626 Eigenvalues --- 0.32870 0.33135 0.34487 0.34591 0.34637 Eigenvalues --- 0.34715 0.34761 0.34971 0.35251 0.35377 Eigenvalues --- 0.35478 0.35493 0.35544 0.35563 0.35593 Eigenvalues --- 0.35665 0.35795 0.36012 0.36105 0.37303 Eigenvalues --- 0.39308 0.39847 0.39928 0.41971 0.42539 Eigenvalues --- 0.43012 0.43494 0.45801 0.46072 0.46671 Eigenvalues --- 0.46831 0.46937 0.47313 0.47525 0.47745 Eigenvalues --- 0.48081 0.48746 0.49905 0.50948 0.52954 Eigenvalues --- 0.53506 0.54001 0.54618 0.56125 0.60226 Eigenvalues --- 0.65175 0.69063 1.30088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.98392765D-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= 1.39985436D-03 Quartic linear search produced a step of -0.03881. Iteration 1 RMS(Cart)= 0.00006612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00001 -0.00001 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00001 0.00001 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00001 0.00001 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87992 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64758 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 0.00000 2.64645 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04770 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11151 A5 2.25561 0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00626 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14318 -0.00000 0.00000 -0.00001 -0.00001 2.14317 A14 2.21344 0.00000 -0.00000 0.00001 0.00001 2.21345 A15 1.94485 -0.00000 -0.00000 -0.00001 -0.00001 1.94484 A16 1.90239 0.00000 -0.00000 0.00001 0.00001 1.90240 A17 1.85967 0.00000 -0.00000 -0.00000 -0.00000 1.85967 A18 1.93270 0.00000 -0.00000 0.00001 0.00001 1.93271 A19 1.91822 -0.00000 0.00000 -0.00001 -0.00001 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91255 -0.00000 0.00000 -0.00001 -0.00001 1.91254 A22 1.93155 0.00000 -0.00000 0.00001 0.00001 1.93155 A23 1.86730 -0.00000 -0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92738 -0.00000 0.00000 -0.00001 -0.00001 1.92738 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00001 0.00001 1.91078 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91761 0.00000 0.00000 0.00000 0.00000 1.91761 A34 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89907 0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13702 A41 2.15806 0.00000 0.00000 0.00000 0.00000 2.15806 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 0.00000 -0.00001 -0.00001 2.10948 A44 2.24747 -0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08481 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 -0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 -0.00000 0.00000 0.00000 2.09402 A57 2.09023 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 0.00000 0.00000 2.09133 A59 2.10162 0.00000 -0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 -0.00000 -0.00000 2.08663 A61 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09368 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 -0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 0.00000 0.00000 2.08368 A65 2.09476 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A67 2.12954 0.00000 0.00000 0.00001 0.00001 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 -0.00000 0.00000 0.00000 2.06798 A73 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00001 -0.00001 2.14143 A75 2.06237 0.00000 -0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 -0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A80 2.08060 0.00000 -0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 -0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14198 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 0.00000 -0.00000 0.00001 0.00001 -0.00028 D2 3.12096 -0.00000 -0.00000 -0.00000 -0.00000 3.12096 D3 0.00718 -0.00000 0.00000 -0.00001 -0.00001 0.00717 D4 -3.11256 -0.00000 0.00000 -0.00001 -0.00001 -3.11257 D5 1.23661 -0.00000 -0.00000 -0.00002 -0.00002 1.23659 D6 -0.88323 -0.00000 -0.00000 -0.00002 -0.00002 -0.88325 D7 -2.98139 -0.00000 -0.00000 -0.00002 -0.00002 -2.98142 D8 0.00623 0.00000 -0.00000 0.00001 0.00001 0.00624 D9 3.08463 0.00000 -0.00000 0.00003 0.00003 3.08467 D10 -0.00749 0.00000 0.00000 0.00001 0.00001 -0.00747 D11 -3.14036 -0.00000 -0.00000 -0.00001 -0.00001 -3.14037 D12 -3.07913 0.00000 0.00000 -0.00001 -0.00001 -3.07914 D13 0.07118 -0.00000 -0.00000 -0.00003 -0.00003 0.07115 D14 -1.57211 0.00000 0.00000 -0.00003 -0.00003 -1.57214 D15 2.57290 -0.00000 0.00000 -0.00005 -0.00004 2.57286 D16 0.52025 -0.00000 0.00000 -0.00005 -0.00004 0.52020 D17 1.49263 0.00000 0.00000 -0.00000 0.00000 1.49263 D18 -0.64555 -0.00000 0.00000 -0.00002 -0.00001 -0.64556 D19 -2.69820 0.00000 0.00000 -0.00002 -0.00001 -2.69821 D20 -0.00318 -0.00000 -0.00000 -0.00003 -0.00003 -0.00321 D21 3.13162 0.00000 0.00000 0.00001 0.00001 3.13163 D22 -0.00111 0.00000 0.00000 0.00004 0.00004 -0.00107 D23 -3.13578 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00509 -0.00000 -0.00000 -0.00003 -0.00003 0.00506 D25 3.13753 -0.00000 -0.00000 -0.00001 -0.00001 3.13752 D26 -0.00670 -0.00000 0.00000 -0.00001 -0.00001 -0.00670 D27 -3.12766 0.00000 0.00000 0.00000 0.00001 -3.12766 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14121 D30 0.94786 -0.00000 0.00000 -0.00002 -0.00001 0.94784 D31 3.07489 -0.00000 0.00000 -0.00001 -0.00001 3.07488 D32 -1.09269 0.00000 0.00000 -0.00001 -0.00001 -1.09270 D33 3.06851 -0.00000 0.00000 0.00000 0.00000 3.06851 D34 -1.08765 -0.00000 0.00000 0.00000 0.00000 -1.08764 D35 1.02796 0.00000 0.00000 0.00001 0.00001 1.02797 D36 -1.10954 -0.00000 0.00000 -0.00000 -0.00000 -1.10954 D37 1.01750 0.00000 0.00000 -0.00000 -0.00000 1.01750 D38 3.13310 0.00000 0.00000 0.00000 0.00000 3.13311 D39 -1.00977 -0.00000 0.00000 -0.00001 -0.00001 -1.00978 D40 1.11329 0.00000 0.00000 -0.00001 -0.00000 1.11329 D41 -3.10512 -0.00000 0.00000 -0.00001 -0.00001 -3.10513 D42 -3.12545 0.00000 0.00000 -0.00001 -0.00001 -3.12546 D43 -1.00240 0.00000 0.00000 -0.00000 -0.00000 -1.00240 D44 1.06238 0.00000 0.00000 -0.00001 -0.00001 1.06237 D45 1.05334 -0.00000 0.00000 -0.00001 -0.00001 1.05333 D46 -3.10679 -0.00000 0.00000 -0.00000 -0.00000 -3.10679 D47 -1.04201 -0.00000 0.00000 -0.00001 -0.00001 -1.04202 D48 -0.02091 0.00000 -0.00000 0.00000 0.00000 -0.02090 D49 -3.13085 0.00000 -0.00000 -0.00001 -0.00001 -3.13086 D50 2.04808 -0.00000 -0.00000 -0.00000 -0.00001 2.04807 D51 -1.06186 -0.00000 -0.00000 -0.00001 -0.00002 -1.06188 D52 -2.12302 0.00000 -0.00000 -0.00000 -0.00000 -2.12302 D53 1.05022 -0.00000 -0.00000 -0.00001 -0.00001 1.05021 D54 1.01283 -0.00000 0.00000 -0.00001 -0.00001 1.01282 D55 3.10672 -0.00000 0.00000 -0.00001 -0.00001 3.10670 D56 -1.08296 -0.00000 0.00000 -0.00002 -0.00002 -1.08298 D57 -1.11990 0.00000 0.00000 -0.00001 -0.00001 -1.11991 D58 0.97398 0.00000 0.00000 -0.00001 -0.00001 0.97397 D59 3.06748 0.00000 0.00000 -0.00002 -0.00001 3.06747 D60 3.09458 0.00000 0.00000 -0.00001 -0.00001 3.09458 D61 -1.09472 0.00000 0.00000 -0.00001 -0.00001 -1.09473 D62 0.99879 -0.00000 0.00000 -0.00001 -0.00001 0.99877 D63 2.35106 0.00000 0.00000 0.00002 0.00003 2.35109 D64 -0.81287 0.00000 0.00000 0.00001 0.00001 -0.81286 D65 -1.79298 0.00000 0.00000 0.00003 0.00003 -1.79296 D66 1.32626 0.00000 0.00000 0.00002 0.00002 1.32628 D67 0.28805 0.00000 0.00000 0.00003 0.00003 0.28808 D68 -2.87589 0.00000 0.00000 0.00002 0.00002 -2.87587 D69 -0.01257 0.00000 -0.00000 0.00001 0.00001 -0.01256 D70 -3.14015 0.00000 -0.00000 0.00000 0.00000 -3.14014 D71 3.10497 0.00000 -0.00000 0.00001 0.00001 3.10498 D72 -0.02260 0.00000 -0.00000 0.00000 0.00000 -0.02260 D73 2.86134 0.00000 -0.00001 0.00010 0.00009 2.86143 D74 -0.28142 0.00000 -0.00001 0.00010 0.00009 -0.28133 D75 -0.29493 0.00000 -0.00001 0.00011 0.00010 -0.29483 D76 2.84549 0.00000 -0.00001 0.00011 0.00010 2.84559 D77 3.12907 0.00000 -0.00000 0.00000 0.00000 3.12907 D78 -0.03087 0.00000 -0.00000 0.00001 0.00001 -0.03086 D79 -0.01136 0.00000 -0.00000 0.00000 0.00000 -0.01136 D80 3.11189 0.00000 -0.00000 0.00001 0.00001 3.11190 D81 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13250 D82 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D84 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D85 0.00695 -0.00000 0.00000 -0.00000 -0.00000 0.00695 D86 3.13931 0.00000 -0.00000 0.00000 0.00000 3.13931 D87 -3.11650 -0.00000 0.00000 -0.00001 -0.00001 -3.11650 D88 0.01587 -0.00000 0.00000 -0.00000 -0.00000 0.01587 D89 3.13872 -0.00000 -0.00000 0.00000 0.00000 3.13872 D90 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D91 0.00631 -0.00000 0.00000 -0.00000 -0.00000 0.00631 D92 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D93 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D94 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D95 -0.00432 0.00000 -0.00000 0.00000 0.00000 -0.00432 D96 3.14078 0.00000 -0.00000 0.00000 0.00000 3.14079 D97 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 -0.00000 0.00000 0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11089 -0.00000 0.00000 -0.00001 -0.00001 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D104 3.13741 0.00000 -0.00000 0.00001 0.00001 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10935 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13055 -0.00000 -0.00000 -0.00001 -0.00001 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00001 -0.00000 -0.00163 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13597 -0.00000 -0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13039 0.00000 0.00000 0.00001 0.00001 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01001 0.00000 0.00000 0.00001 0.00001 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.380336D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947365 6.664815 2 9 0 -2.011674 10.803064 2.889756 3 9 0 2.350268 9.529762 -0.057525 4 8 0 1.107044 8.410713 4.442034 5 7 0 1.134194 11.170581 5.057589 6 7 0 2.182574 10.901269 5.861205 7 7 0 2.702035 12.555230 4.412895 8 7 0 -0.483033 7.355944 6.490642 9 7 0 3.712645 4.225102 12.039479 10 6 0 3.095503 11.755737 5.439669 11 6 0 1.462517 12.152729 4.199078 12 6 0 -0.086764 10.392911 5.137869 13 6 0 -0.045005 9.172801 4.182614 14 6 0 -1.330215 8.307888 4.366048 15 6 0 -1.303478 7.079296 3.446907 16 6 0 -1.463211 7.860774 5.798680 17 6 0 -2.194706 7.255894 8.035755 18 6 0 -0.875989 7.013152 7.769639 19 6 0 2.938068 4.698397 11.320586 20 6 0 0.107489 6.424501 8.696820 21 6 0 -0.142946 6.372197 10.074306 22 6 0 0.779641 5.804027 10.938436 23 6 0 1.975771 5.285867 10.427727 24 6 0 2.242377 5.340236 9.055381 25 6 0 1.310159 5.907494 8.199298 26 6 0 0.060987 9.664511 2.744031 27 6 0 1.175202 9.353314 1.965707 28 6 0 1.265696 9.842692 0.671720 29 6 0 0.286435 10.641186 0.103395 30 6 0 -0.830057 10.957691 0.870890 31 6 0 -0.920382 10.467514 2.162833 32 1 0 4.075853 11.808451 5.891469 33 1 0 0.775054 12.536855 3.457784 34 1 0 0.974041 7.975508 5.303736 35 1 0 -2.195502 8.928136 4.118694 36 1 0 -2.751223 7.051355 8.938301 37 1 0 -1.057007 6.792847 10.479337 38 1 0 0.584472 5.766665 12.004081 39 1 0 3.171351 4.937414 8.667953 40 1 0 1.505778 5.947105 7.134028 41 1 0 1.965572 8.736566 2.373489 42 1 0 0.399774 11.002863 -0.911428 43 1 0 -1.629382 11.578475 0.483742 44 1 0 -0.934997 11.038168 4.903590 45 1 0 -0.171407 10.052859 6.171527 46 1 0 -0.415497 6.478943 3.655503 47 1 0 -2.191296 6.465043 3.611145 48 1 0 -1.283032 7.385919 2.398730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828170 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660599 4.226028 4.800407 0.000000 5 N 5.455253 3.838106 5.507768 2.827812 0.000000 6 N 5.987393 5.141097 6.077871 3.061647 1.348120 7 N 7.641784 5.254436 5.409423 4.440932 2.188838 8 N 2.555513 5.213997 7.458657 2.799585 4.384122 9 N 9.343837 12.639417 13.279043 9.057023 10.180122 10 C 7.260224 5.787306 5.977414 4.017267 2.082096 11 C 6.584123 3.950434 5.078064 3.766707 1.345159 12 C 4.072510 2.987895 5.803126 2.416294 1.449812 13 C 4.022196 2.863045 4.882983 1.405451 2.479358 14 C 2.842619 2.978209 5.882765 2.440610 3.840124 15 C 3.723263 3.831241 5.624561 2.928065 5.027441 16 C 1.734138 4.173694 7.184934 2.957893 4.272066 17 C 1.716967 6.252778 9.556592 5.014977 5.939346 18 C 2.539538 6.282235 8.832131 4.118076 5.355396 19 C 8.188730 11.525875 12.375338 8.027977 9.185219 20 C 3.984523 7.575267 9.555693 4.800766 6.068229 21 C 4.696681 8.645374 10.901391 6.118865 7.058543 22 C 6.071700 9.877402 11.715764 7.007513 7.969315 23 C 6.755377 10.156781 11.317747 6.807927 8.011023 24 C 6.293527 9.271158 10.030395 5.656835 7.155650 25 C 4.977560 7.949367 9.076221 4.519336 6.131997 26 C 5.240801 2.369275 3.620453 2.355729 2.961852 27 C 6.417438 3.621025 2.346354 2.650536 3.586625 28 C 7.575739 4.072242 1.343882 4.036211 4.584368 29 C 7.801803 3.615428 2.349588 4.946938 5.054008 30 C 6.868867 2.344344 3.607687 4.795053 4.629477 31 C 5.549011 1.353488 4.062821 3.679082 3.618729 32 H 8.065503 6.861419 6.600046 4.739126 3.123394 33 H 6.732159 3.330847 4.886850 4.254881 2.134259 34 H 4.165823 4.768319 5.749159 0.974487 3.208540 35 H 2.834394 2.249319 6.202159 3.358435 4.122737 36 H 2.452844 7.155917 10.634500 6.078692 6.864723 37 H 4.417751 8.636838 11.407264 6.614351 7.304880 38 H 6.771129 10.732018 12.757793 8.027990 8.818064 39 H 7.120629 9.729192 9.894332 5.846671 7.485793 40 H 4.918506 7.346200 8.078801 3.670856 5.633327 41 H 6.582532 4.511700 2.585919 2.263212 3.717528 42 H 8.834261 4.505996 2.589132 5.989910 6.016366 43 H 7.291729 2.556621 4.508637 5.761147 5.359460 44 H 4.094877 2.295656 6.138478 3.359537 2.079135 45 H 3.531255 3.836589 6.740442 2.705962 2.048110 46 H 4.207409 4.672492 5.544685 2.582343 5.136035 47 H 3.481063 4.401261 6.593743 3.918552 5.940806 48 H 4.619220 3.528301 4.881610 3.307227 5.218829 6 7 8 9 10 6 N 0.000000 7 N 2.258989 0.000000 8 N 4.480065 6.441605 0.000000 9 N 9.224066 11.339187 7.628596 0.000000 10 C 1.319563 1.359512 5.767898 10.032388 0.000000 11 C 2.201658 1.320655 5.660882 11.374631 2.088854 12 C 2.435475 3.602584 3.348163 10.005479 3.474939 13 C 3.281368 4.363495 2.969820 10.016486 4.256117 14 C 4.615280 5.856719 2.477461 10.048936 5.712032 15 C 5.708667 6.852965 3.164488 10.350856 6.722443 16 C 4.747659 6.427099 1.301697 8.885673 6.006787 17 C 6.097377 8.073795 2.308075 7.753213 7.414483 18 C 5.302300 7.401663 1.381214 6.860053 6.610115 19 C 8.297664 10.464308 6.488054 1.157923 9.187818 20 C 5.691059 7.916409 2.466480 5.385896 6.925268 21 C 6.608385 8.852988 3.731764 4.830892 7.807042 22 C 7.329964 9.584208 4.877055 3.508250 8.427485 23 C 7.240762 9.463050 5.082478 2.596093 8.245831 24 C 6.413379 8.591863 4.250744 3.508569 7.413491 25 C 5.582614 7.776025 2.869330 4.832119 6.708573 26 C 3.968309 4.256348 4.434246 11.372209 4.565958 27 C 4.311134 4.309550 5.216730 11.585252 4.639786 28 C 5.375129 4.839145 6.565198 12.913978 5.453557 29 C 6.067567 5.298158 7.223699 13.977667 6.132611 30 C 5.829441 5.251058 6.683908 13.809464 6.076237 31 C 4.847106 4.747973 5.348184 12.569041 5.340834 32 H 2.099619 2.152031 6.400568 9.769193 1.080735 33 H 3.229967 2.150774 6.133747 12.302852 3.150000 34 H 3.214250 4.975281 1.978805 8.181426 4.336958 35 H 5.108537 6.101495 3.321216 10.943655 6.142885 36 H 6.973715 8.972735 3.350894 7.706270 8.279845 37 H 6.978621 9.172632 4.068933 5.637104 8.201943 38 H 8.164130 10.401673 5.836385 3.487569 9.233946 39 H 6.665064 8.738243 4.893311 3.488205 7.544341 40 H 5.159639 7.245890 2.520742 5.647921 6.256060 41 H 4.110620 4.391327 4.985251 10.809113 4.449000 42 H 7.004088 6.004886 8.298795 14.987967 6.940476 43 H 6.626215 5.929036 7.431469 14.701851 6.849612 44 H 3.264202 3.971179 4.035069 10.905933 4.128828 45 H 2.521373 4.196584 2.733551 9.136820 3.756076 46 H 5.583195 6.871239 2.968451 9.613137 6.584446 47 H 6.623716 7.853526 3.464588 10.531414 7.699687 48 H 6.029663 6.830769 4.169489 11.308916 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525581 0.000000 13 C 3.339591 1.550137 0.000000 14 C 4.755002 2.547391 1.559964 0.000000 15 C 5.827197 3.914051 2.551036 1.534593 0.000000 16 C 5.435024 2.956856 2.518808 1.506662 2.483356 17 C 7.216257 4.762567 4.810660 3.914178 4.677927 18 C 6.680776 4.355670 4.268649 3.669753 4.344322 19 C 10.414422 8.933257 8.936982 8.922570 9.254956 20 C 7.407995 5.334056 5.287199 4.936570 5.475507 21 C 8.397045 6.366923 6.524186 6.143347 6.765297 22 C 9.283926 7.446818 7.594064 7.342826 7.879638 23 C 9.285112 7.636659 7.628449 7.536983 7.918442 24 C 8.402495 6.804508 6.607914 6.600016 6.859475 25 C 7.418082 5.607380 5.350930 5.237105 5.548824 26 C 3.205102 2.506563 1.523986 2.531168 3.006516 27 C 3.592663 3.568744 2.536960 3.623764 3.675455 28 C 4.221051 4.698763 3.806976 4.768903 4.683874 29 C 4.521345 5.054389 4.348107 5.121333 5.137505 30 C 4.214363 4.367903 3.843131 4.414493 4.679951 31 C 3.558716 3.090522 2.553837 3.112251 3.643574 32 H 3.132449 4.460835 5.181535 6.618642 7.568223 33 H 1.081515 2.856906 3.537617 4.810537 5.839980 34 H 4.348339 2.645119 1.931031 2.509847 3.072150 35 H 4.877045 2.762437 2.165314 1.092984 2.159911 36 H 8.138787 5.719145 5.868621 4.950114 5.679098 37 H 8.632380 6.514070 6.807132 6.304149 7.042576 38 H 10.122789 8.306478 8.554143 8.274260 8.860733 39 H 8.657466 7.269062 6.957134 7.080295 7.202158 40 H 6.864807 5.126991 4.639061 4.612793 4.771649 41 H 3.905895 3.820649 2.739645 3.875083 3.819092 42 H 5.344987 6.099406 5.431042 6.173128 6.106597 43 H 4.867580 5.044416 4.688195 5.085129 5.397145 44 H 2.736176 1.091212 2.188947 2.810619 4.234428 45 H 3.312056 1.091443 2.178590 2.765414 4.188940 46 H 6.001189 4.198169 2.769835 2.164861 1.091992 47 H 6.785705 4.710424 3.502156 2.169658 1.092017 48 H 5.788072 4.239804 2.812099 2.173153 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224404 1.367025 0.000000 19 C 7.737140 6.608803 5.702135 0.000000 20 C 3.595719 2.535414 1.474247 4.227973 0.000000 21 C 4.715924 3.024289 2.501932 3.721219 1.401042 22 C 5.973080 4.402297 3.774171 2.455049 2.421077 23 C 6.315443 5.195712 4.263975 1.438170 2.789804 24 C 5.539909 4.939341 3.765100 2.455014 2.421145 25 C 4.155701 3.758858 2.487233 3.722155 1.400443 26 C 3.861026 6.236340 5.758851 10.319747 6.777576 27 C 4.886776 7.252651 6.585542 10.596684 7.417941 28 C 6.136827 8.537852 7.935588 11.943992 8.799302 29 C 6.574817 8.974331 8.560675 12.968164 9.573893 30 C 5.854476 8.179295 7.946964 12.750438 9.092525 31 C 4.506566 6.813929 6.585656 11.490639 7.752127 32 H 6.802499 8.040128 7.144449 9.017911 7.252919 33 H 5.688177 7.593803 7.199259 11.311220 8.077996 34 H 2.489644 4.245319 3.229460 7.127365 3.830086 35 H 2.120817 4.259081 4.328704 9.803646 5.703613 36 H 3.488747 1.079877 2.209917 6.601494 2.936578 37 H 4.818093 2.734934 2.724659 4.588578 2.160809 38 H 6.861873 5.068456 4.649428 2.673533 3.405618 39 H 6.185299 5.879592 4.636444 2.673576 3.405806 40 H 3.776265 4.027360 2.685753 4.597608 2.150684 41 H 4.924987 7.180638 6.337433 9.864233 6.984457 42 H 7.639959 10.041075 9.638790 13.993262 10.647313 43 H 6.488257 8.719931 8.630994 13.624766 9.850626 44 H 3.343057 5.069806 4.941506 9.816882 6.063110 45 H 2.571577 3.923277 3.505741 8.053068 4.429433 46 H 2.756876 4.791226 4.174151 8.553960 5.068664 47 H 2.695085 4.494734 4.395853 9.426924 5.581232 48 H 3.437675 5.711752 5.399194 10.229367 6.521028 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399060 0.000000 25 C 2.417254 2.791958 2.407354 1.386971 0.000000 26 C 8.038274 9.086698 9.048652 7.955561 6.740590 27 C 8.739219 9.657317 9.422889 8.216273 7.123872 28 C 10.121128 11.043212 10.791132 9.566179 8.494245 29 C 10.854847 11.876004 11.752665 10.586021 9.433955 30 C 10.305423 11.423961 11.461911 10.391417 9.153720 31 C 8.942451 10.082133 10.175738 9.154193 7.887206 32 H 8.052779 8.508231 8.217791 7.430328 6.913496 33 H 9.089779 10.064350 10.129099 9.234579 8.168030 34 H 5.155250 6.041768 5.873067 4.756908 3.574065 35 H 6.798171 8.069722 8.394614 7.545772 6.169706 36 H 2.924871 4.245394 5.261161 5.279931 4.283616 37 H 1.084667 2.135840 3.386945 3.876037 3.403807 38 H 2.149381 1.084014 2.156797 3.409592 3.875929 39 H 3.875693 3.409749 2.155838 1.084140 2.150518 40 H 3.397680 3.875728 3.392136 2.145336 1.083807 41 H 8.326984 9.130418 8.762316 7.500624 6.509475 42 H 11.934151 12.945712 12.796259 11.610246 10.478403 43 H 11.013343 12.183935 12.307595 11.286236 10.016523 44 H 7.009632 8.170410 8.489855 7.733014 6.498172 45 H 5.364678 6.456043 6.741649 6.029244 4.846746 46 H 6.425473 7.411138 7.280427 6.125327 4.893926 47 H 6.780619 7.934267 8.075933 7.110721 5.798465 48 H 7.825719 8.926565 8.915986 7.805403 6.523570 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386392 0.000000 29 C 2.824479 2.432432 1.385474 0.000000 30 C 2.444368 2.791723 2.382241 1.391323 0.000000 31 C 1.394880 2.381548 2.718962 2.393293 1.384756 32 H 5.533714 5.463798 6.245557 7.015982 7.070924 33 H 3.044617 3.538551 3.906584 3.883843 3.429601 34 H 3.199764 3.616802 5.002701 5.884063 5.639000 35 H 2.742934 4.022160 4.969701 5.021670 4.065927 36 H 7.287392 8.326637 9.605392 10.008487 9.166977 37 H 8.326543 9.166278 10.530235 11.147858 10.474717 38 H 10.060605 10.676234 12.062358 12.863752 12.365096 39 H 8.192232 8.270725 9.572514 10.686787 10.632460 40 H 5.931155 6.198635 7.549481 8.541136 8.353981 41 H 2.150774 1.082289 2.146942 3.405938 3.873854 42 H 3.907473 3.405907 2.145268 1.083292 2.165913 43 H 3.410207 3.874693 3.380792 2.166455 1.083594 44 H 2.746381 3.990342 4.917412 4.969040 4.034868 45 H 3.457246 4.471202 5.688349 6.113753 5.417499 46 H 3.347487 3.694285 4.800435 5.516743 5.290097 47 H 4.007651 4.731055 5.656812 5.990295 5.435610 48 H 2.667884 3.178217 3.938821 4.281186 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376771 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434434 4.965694 4.924735 0.000000 35 H 2.796606 7.125225 4.720578 3.515370 0.000000 36 H 7.805709 8.861270 8.518298 5.285992 5.201898 37 H 9.093189 8.517691 9.254852 5.684249 6.805396 38 H 11.009666 9.276688 10.904632 7.065789 8.938819 39 H 9.467886 7.465797 9.520483 5.037474 8.088556 40 H 7.143748 6.519557 7.581130 2.783367 5.628344 41 H 3.371838 5.125032 4.127375 3.185701 4.516301 42 H 3.388287 7.774441 4.645856 6.937069 6.028438 43 H 2.134540 7.864230 3.942681 6.556792 4.534055 44 H 2.799573 5.165061 2.694567 3.631037 2.580149 45 H 4.099089 4.604318 3.798740 2.525965 3.094525 46 H 4.288551 7.319524 6.176957 2.624347 3.062925 47 H 4.442140 8.545703 6.759412 3.894320 2.514846 48 H 3.111814 7.776610 5.647075 3.725728 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304775 0.000000 38 H 4.709171 2.464213 0.000000 39 H 6.294340 4.960117 4.302250 0.000000 40 H 4.753612 4.298167 4.959716 2.479221 0.000000 41 H 8.257411 8.866724 10.172318 7.450351 5.536716 42 H 11.070698 12.230943 13.937800 11.672011 9.566258 43 H 9.655719 11.096926 13.091848 11.581538 9.261093 44 H 5.955859 7.009037 8.972988 8.261460 6.070516 45 H 4.829029 5.474413 7.277465 6.601057 4.538345 46 H 5.804414 6.861106 8.438366 6.353459 4.009274 47 H 5.388494 6.968940 8.867581 7.527479 5.132964 48 H 6.710700 8.105493 9.918282 8.070927 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287016 0.000000 43 H 4.956943 2.528893 0.000000 44 H 4.484650 5.966346 4.506568 0.000000 45 H 4.552406 7.169170 6.066638 1.778080 0.000000 46 H 3.522770 6.479767 6.126893 4.755433 4.377537 47 H 4.896035 6.910798 6.020264 4.915504 4.848498 48 H 3.518282 5.183750 4.622192 4.442339 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776148 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722500 0.0650733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935271163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000037 -0.000021 0.000030 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1396 614. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000002424 -0.000001299 2 9 -0.000000682 -0.000001595 -0.000000564 3 9 0.000001464 0.000002805 0.000000708 4 8 -0.000000359 0.000000724 -0.000000759 5 7 0.000001558 -0.000000024 -0.000000217 6 7 -0.000004061 0.000002759 0.000002225 7 7 -0.000003359 0.000004731 0.000002548 8 7 0.000000541 -0.000000730 0.000000281 9 7 0.000001593 0.000001212 0.000000544 10 6 -0.000002740 -0.000000701 0.000000419 11 6 -0.000002089 0.000001554 0.000001107 12 6 -0.000003840 -0.000000379 0.000001321 13 6 0.000001111 0.000001027 -0.000001179 14 6 -0.000001373 -0.000002918 -0.000001068 15 6 0.000003296 -0.000000359 -0.000000931 16 6 0.000001110 -0.000001227 -0.000001681 17 6 0.000000535 -0.000002971 -0.000001846 18 6 0.000000583 -0.000001696 -0.000000192 19 6 0.000000994 0.000000594 -0.000000185 20 6 0.000001179 -0.000001102 -0.000000905 21 6 0.000000164 -0.000001415 -0.000001009 22 6 0.000001249 -0.000001348 -0.000000086 23 6 0.000000324 0.000000722 -0.000000948 24 6 0.000002431 0.000000002 0.000001207 25 6 -0.000000284 0.000000921 -0.000000062 26 6 -0.000000637 0.000000175 0.000001512 27 6 0.000000370 0.000001993 -0.000000166 28 6 0.000000635 0.000001589 0.000001591 29 6 -0.000000422 0.000001053 0.000000750 30 6 -0.000000472 0.000000329 -0.000000434 31 6 -0.000000393 -0.000000408 0.000001296 32 1 -0.000002913 0.000003134 0.000001838 33 1 -0.000002871 0.000000089 0.000001016 34 1 0.000000580 0.000000606 0.000000450 35 1 0.000000114 -0.000001735 -0.000000778 36 1 0.000000005 -0.000003171 -0.000001520 37 1 -0.000000276 -0.000002390 -0.000001028 38 1 0.000000162 -0.000001313 -0.000000768 39 1 0.000001499 0.000001707 0.000000205 40 1 0.000001390 0.000000589 -0.000000170 41 1 0.000001161 0.000001805 0.000000476 42 1 0.000000040 0.000001583 0.000000507 43 1 -0.000000514 -0.000000476 -0.000000133 44 1 -0.000001306 -0.000000707 0.000000240 45 1 -0.000001022 -0.000000346 0.000000153 46 1 0.000001918 -0.000000362 -0.000000756 47 1 0.000001923 -0.000001633 -0.000001247 48 1 0.000001772 -0.000000271 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004731 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001843 RMS 0.000000387 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= -4.49D-10 DEPred=-4.38D-10 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.40D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00237 0.00310 0.00360 0.00728 Eigenvalues --- 0.00967 0.01124 0.01230 0.01329 0.01634 Eigenvalues --- 0.01770 0.01795 0.01869 0.02090 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02215 0.02216 0.02221 0.02233 Eigenvalues --- 0.02244 0.02263 0.02267 0.02278 0.02393 Eigenvalues --- 0.02418 0.02490 0.02690 0.03299 0.04182 Eigenvalues --- 0.04488 0.04834 0.05097 0.05270 0.05564 Eigenvalues --- 0.05597 0.05673 0.05935 0.06744 0.06904 Eigenvalues --- 0.07614 0.08507 0.08591 0.09570 0.12741 Eigenvalues --- 0.15301 0.15606 0.15752 0.15968 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16025 0.16073 0.16227 0.16907 0.17463 Eigenvalues --- 0.18965 0.19759 0.20871 0.22008 0.22228 Eigenvalues --- 0.22629 0.22895 0.23243 0.23567 0.23979 Eigenvalues --- 0.24419 0.24597 0.24832 0.24856 0.25001 Eigenvalues --- 0.25026 0.25237 0.25513 0.25945 0.26379 Eigenvalues --- 0.28560 0.29292 0.29861 0.30683 0.31809 Eigenvalues --- 0.32944 0.33229 0.34530 0.34584 0.34636 Eigenvalues --- 0.34692 0.34760 0.34920 0.35225 0.35387 Eigenvalues --- 0.35468 0.35495 0.35545 0.35564 0.35600 Eigenvalues --- 0.35669 0.35791 0.35978 0.36115 0.36656 Eigenvalues --- 0.39320 0.39860 0.40398 0.41953 0.42534 Eigenvalues --- 0.43104 0.43547 0.45792 0.45824 0.46636 Eigenvalues --- 0.46804 0.46948 0.47332 0.47614 0.47794 Eigenvalues --- 0.48009 0.48738 0.50178 0.51874 0.52580 Eigenvalues --- 0.53564 0.53924 0.55468 0.56113 0.60158 Eigenvalues --- 0.65068 0.68268 1.30050 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.65475578D-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= 1.40647894D-03 Quartic linear search produced a step of -0.01495. Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R6 1.84151 0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 -0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00001 0.00001 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87992 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04770 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 -0.00000 0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11151 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00626 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00001 -0.00001 2.14316 A14 2.21345 0.00000 -0.00000 0.00001 0.00001 2.21345 A15 1.94484 -0.00000 0.00000 -0.00001 -0.00001 1.94484 A16 1.90240 -0.00000 -0.00000 0.00000 0.00000 1.90240 A17 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A18 1.93271 0.00000 -0.00000 0.00001 0.00001 1.93272 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92738 -0.00000 0.00000 -0.00001 -0.00001 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00001 0.00001 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91761 0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13702 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15806 0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08481 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 -0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 -0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09368 0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 -0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 -0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08793 A70 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 -0.00000 0.00000 0.00000 2.06799 A73 2.07377 0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.729907D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947356 6.664811 2 9 0 -2.011678 10.803071 2.889756 3 9 0 2.350263 9.529758 -0.057522 4 8 0 1.107028 8.410691 4.442015 5 7 0 1.134217 11.170553 5.057585 6 7 0 2.182589 10.901240 5.861206 7 7 0 2.702054 12.555216 4.412910 8 7 0 -0.483037 7.355949 6.490640 9 7 0 3.712662 4.225155 12.039493 10 6 0 3.095527 11.755696 5.439665 11 6 0 1.462540 12.152710 4.199083 12 6 0 -0.086752 10.392898 5.137876 13 6 0 -0.045013 9.172792 4.182610 14 6 0 -1.330231 8.307886 4.366044 15 6 0 -1.303505 7.079301 3.446893 16 6 0 -1.463218 7.860771 5.798676 17 6 0 -2.194712 7.255883 8.035748 18 6 0 -0.875992 7.013150 7.769635 19 6 0 2.938081 4.698436 11.320593 20 6 0 0.107488 6.424507 8.696820 21 6 0 -0.142968 6.372161 10.074300 22 6 0 0.779624 5.804001 10.938433 23 6 0 1.975780 5.285893 10.427731 24 6 0 2.242406 5.340301 9.055391 25 6 0 1.310184 5.907550 8.199307 26 6 0 0.060979 9.664511 2.744032 27 6 0 1.175192 9.353310 1.965706 28 6 0 1.265692 9.842692 0.671722 29 6 0 0.286434 10.641193 0.103400 30 6 0 -0.830057 10.957702 0.870894 31 6 0 -0.920385 10.467521 2.162836 32 1 0 4.075876 11.808406 5.891467 33 1 0 0.775073 12.536836 3.457793 34 1 0 0.974034 7.975496 5.303724 35 1 0 -2.195515 8.928140 4.118698 36 1 0 -2.751231 7.051342 8.938292 37 1 0 -1.057051 6.792767 10.479327 38 1 0 0.584437 5.766607 12.004073 39 1 0 3.171400 4.937519 8.667968 40 1 0 1.505819 5.947191 7.134040 41 1 0 1.965558 8.736553 2.373486 42 1 0 0.399775 11.002873 -0.911422 43 1 0 -1.629376 11.578492 0.483745 44 1 0 -0.934981 11.038167 4.903617 45 1 0 -0.171381 10.052838 6.171532 46 1 0 -0.415531 6.478935 3.655483 47 1 0 -2.191331 6.465058 3.611126 48 1 0 -1.283058 7.385937 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828177 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660598 4.226029 4.800394 0.000000 5 N 5.455265 3.838122 5.507748 2.827808 0.000000 6 N 5.987403 5.141112 6.077863 3.061661 1.348118 7 N 7.641795 5.254454 5.409429 4.440950 2.188838 8 N 2.555514 5.213997 7.458649 2.799580 4.384103 9 N 9.343840 12.639412 13.279032 9.057025 10.180077 10 C 7.260234 5.787320 5.977398 4.017274 2.082094 11 C 6.584134 3.950450 5.078053 3.766711 1.345159 12 C 4.072517 2.987913 5.803121 2.416294 1.449813 13 C 4.022196 2.863049 4.882980 1.405450 2.479357 14 C 2.842616 2.978212 5.882767 2.440609 3.840130 15 C 3.723260 3.831237 5.624561 2.928060 5.027440 16 C 1.734138 4.173698 7.184929 2.957888 4.272065 17 C 1.716966 6.252782 9.556586 5.014976 5.939349 18 C 2.539539 6.282237 8.832125 4.118075 5.355386 19 C 8.188732 11.525871 12.375326 8.027978 9.185178 20 C 3.984525 7.575268 9.555685 4.800767 6.068209 21 C 4.696681 8.645387 10.901396 6.118883 7.058556 22 C 6.071701 9.877412 11.715767 7.007529 7.969316 23 C 6.755381 10.156778 11.317736 6.807928 8.010988 24 C 6.293534 9.271146 10.030372 5.656820 7.155584 25 C 4.977566 7.949354 9.076198 4.519317 6.131931 26 C 5.240800 2.369275 3.620454 2.355723 2.961845 27 C 6.417436 3.621025 2.346354 2.650525 3.586608 28 C 7.575739 4.072243 1.343882 4.036200 4.584353 29 C 7.801803 3.615426 2.349590 4.946928 5.053999 30 C 6.868872 2.344344 3.607688 4.795047 4.629477 31 C 5.549015 1.353488 4.062822 3.679078 3.618731 32 H 8.065513 6.861434 6.600034 4.739139 3.123391 33 H 6.732161 3.330854 4.886838 4.254875 2.134256 34 H 4.165827 4.768323 5.749147 0.974487 3.208525 35 H 2.834390 2.249325 6.202166 3.358434 4.122746 36 H 2.452841 7.155920 10.634493 6.078692 6.864728 37 H 4.417749 8.636865 11.407282 6.614381 7.304926 38 H 6.771128 10.732035 12.757802 8.028014 8.818083 39 H 7.120635 9.729169 9.894296 5.846643 7.485699 40 H 4.918514 7.346177 8.078765 3.670813 5.633229 41 H 6.582526 4.511701 2.585918 2.263200 3.717508 42 H 8.834263 4.505994 2.589134 5.989900 6.016357 43 H 7.291739 2.556623 4.508637 5.761143 5.359465 44 H 4.094881 2.295688 6.138487 3.359539 2.079137 45 H 3.531274 3.836613 6.740431 2.705957 2.048109 46 H 4.207405 4.672491 5.544686 2.582344 5.136037 47 H 3.481060 4.401251 6.593742 3.918550 5.940807 48 H 4.619215 3.528287 4.881610 3.307217 5.218821 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480049 6.441595 0.000000 9 N 9.224016 11.339136 7.628599 0.000000 10 C 1.319563 1.359513 5.767880 10.032329 0.000000 11 C 2.201658 1.320655 5.660867 11.374586 2.088853 12 C 2.435473 3.602587 3.348145 10.005444 3.474938 13 C 3.281376 4.363508 2.969813 10.016479 4.256121 14 C 4.615290 5.856734 2.477464 10.048944 5.712039 15 C 5.708676 6.852980 3.164506 10.350886 6.722447 16 C 4.747660 6.427103 1.301697 8.885676 6.006787 17 C 6.097379 8.073797 2.308074 7.753215 7.414486 18 C 5.302289 7.401656 1.381215 6.860054 6.610103 19 C 8.297618 10.464262 6.488056 1.157924 9.187765 20 C 5.691036 7.916391 2.466482 5.385897 6.925245 21 C 6.608400 8.853003 3.731770 4.830890 7.807058 22 C 7.329965 9.584210 4.877060 3.508247 8.427487 23 C 7.240722 9.463012 5.082480 2.596093 8.245786 24 C 6.413302 8.591792 4.250744 3.508570 7.413406 25 C 5.582540 7.775961 2.869328 4.832120 6.708494 26 C 3.968312 4.256361 4.434240 11.372202 4.565958 27 C 4.311131 4.309561 5.216723 11.585245 4.639777 28 C 5.375125 4.839154 6.565192 12.913969 5.453546 29 C 6.067566 5.298168 7.223693 13.977657 6.132605 30 C 5.829446 5.251070 6.683906 13.809456 6.076238 31 C 4.847113 4.747986 5.348181 12.569034 5.340838 32 H 2.099619 2.152031 6.400552 9.769128 1.080735 33 H 3.229964 2.150778 6.133726 12.302806 3.150000 34 H 3.214245 4.975283 1.978803 8.181425 4.336949 35 H 5.108547 6.101510 3.321216 10.943656 6.142894 36 H 6.973719 8.972738 3.350894 7.706275 8.279850 37 H 6.978672 9.172682 4.068942 5.637101 8.201997 38 H 8.164152 10.401695 5.836391 3.487566 9.233971 39 H 6.664955 8.738141 4.893309 3.488209 7.544219 40 H 5.159528 7.245793 2.520736 5.647922 6.255942 41 H 4.110615 4.391339 4.985242 10.809106 4.448989 42 H 7.004087 6.004896 8.298791 14.987957 6.940470 43 H 6.626223 5.929048 7.431470 14.701844 6.849616 44 H 3.264195 3.971178 4.035049 10.905890 4.128824 45 H 2.521361 4.196578 2.733528 9.136774 3.756067 46 H 5.583209 6.871260 2.968472 9.613174 6.584454 47 H 6.623726 7.853540 3.464614 10.531460 7.699692 48 H 6.029666 6.830777 4.169501 11.308945 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339595 1.550140 0.000000 14 C 4.755010 2.547399 1.559967 0.000000 15 C 5.827201 3.914056 2.551036 1.534592 0.000000 16 C 5.435025 2.956854 2.518804 1.506662 2.483361 17 C 7.216260 4.762565 4.810657 3.914175 4.677929 18 C 6.680767 4.355657 4.268645 3.669755 4.344335 19 C 10.414381 8.933225 8.936975 8.922576 9.254984 20 C 7.407976 5.334036 5.287194 4.936575 5.475526 21 C 8.397058 6.366928 6.524197 6.143355 6.765310 22 C 9.283928 7.446814 7.594072 7.342834 7.879656 23 C 9.285077 7.636629 7.628442 7.536989 7.918467 24 C 8.402430 6.804457 6.607895 6.600021 6.859509 25 C 7.418020 5.607329 5.350908 5.237108 5.548856 26 C 3.205102 2.506564 1.523984 2.531170 3.006516 27 C 3.592657 3.568740 2.536957 3.623766 3.675455 28 C 4.221044 4.698762 3.806974 4.768906 4.683874 29 C 4.521342 5.054391 4.348104 5.121334 5.137502 30 C 4.214367 4.367911 3.843132 4.414497 4.679949 31 C 3.558721 3.090530 2.553837 3.112254 3.643572 32 H 3.132448 4.460833 5.181542 6.618652 7.568231 33 H 1.081515 2.856902 3.537611 4.810535 5.839974 34 H 4.348332 2.645110 1.931029 2.509853 3.072161 35 H 4.877057 2.762449 2.165317 1.092983 2.159910 36 H 8.138791 5.719144 5.868618 4.950110 5.679098 37 H 8.632426 6.514101 6.807156 6.304160 7.042582 38 H 10.122808 8.306487 8.554157 8.274270 8.860747 39 H 8.657373 7.268993 6.957104 7.080297 7.202196 40 H 6.864715 5.126916 4.639022 4.612793 4.771691 41 H 3.905887 3.820642 2.739641 3.875083 3.819092 42 H 5.344984 6.099408 5.431040 6.173129 6.106594 43 H 4.867587 5.044428 4.688197 5.085135 5.397143 44 H 2.736180 1.091211 2.188953 2.810630 4.234439 45 H 3.312055 1.091443 2.178592 2.765426 4.188948 46 H 6.001197 4.198177 2.769840 2.164863 1.091992 47 H 6.785709 4.710429 3.502156 2.169656 1.092017 48 H 5.788068 4.239804 2.812093 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737142 6.608805 5.702136 0.000000 20 C 3.595722 2.535415 1.474248 4.227974 0.000000 21 C 4.715929 3.024287 2.501934 3.721218 1.401043 22 C 5.973085 4.402296 3.774173 2.455047 2.421079 23 C 6.315446 5.195714 4.263976 1.438169 2.789805 24 C 5.539911 4.939347 3.765103 2.455014 2.421146 25 C 4.155702 3.758863 2.487234 3.722155 1.400443 26 C 3.861023 6.236337 5.758847 10.319739 6.777571 27 C 4.886771 7.252645 6.585537 10.596676 7.417935 28 C 6.136824 8.537849 7.935584 11.943982 8.799296 29 C 6.574815 8.974328 8.560671 12.968154 9.573888 30 C 5.854478 8.179297 7.946964 12.750431 9.092523 31 C 4.506567 6.813929 6.585655 11.490632 7.752125 32 H 6.802499 8.040130 7.144438 9.017853 7.252895 33 H 5.688169 7.593798 7.199243 11.311178 8.077973 34 H 2.489646 4.245321 3.229462 7.127364 3.830087 35 H 2.120816 4.259076 4.328703 9.803647 5.703613 36 H 3.488745 1.079877 2.209918 6.601499 2.936580 37 H 4.818101 2.734927 2.724661 4.588576 2.160809 38 H 6.861879 5.068453 4.649429 2.673532 3.405619 39 H 6.185299 5.879598 4.636446 2.673578 3.405807 40 H 3.776264 4.027367 2.685754 4.597607 2.150683 41 H 4.924980 7.180630 6.337425 9.864224 6.984449 42 H 7.639958 10.041073 9.638787 13.993252 10.647308 43 H 6.488262 8.719937 8.630998 13.624760 9.850627 44 H 3.343054 5.069797 4.941487 9.816841 6.063084 45 H 2.571580 3.923281 3.505726 8.053025 4.429406 46 H 2.756881 4.791227 4.174166 8.553994 5.068687 47 H 2.695095 4.494741 4.395875 9.426966 5.581263 48 H 3.437676 5.711752 5.399203 10.229393 6.521044 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400015 0.000000 24 C 2.791580 2.429114 1.399059 0.000000 25 C 2.417254 2.791958 2.407354 1.386972 0.000000 26 C 8.038283 9.086704 9.048646 7.955544 6.740571 27 C 8.739227 9.657323 9.422881 8.216253 7.123851 28 C 10.121136 11.043217 10.791124 9.566159 8.494225 29 C 10.854855 11.876009 11.752657 10.586002 9.433936 30 C 10.305434 11.423968 11.461906 10.391402 9.153705 31 C 8.942462 10.082140 10.175733 9.154177 7.887189 32 H 8.052795 8.508233 8.217742 7.430236 6.913414 33 H 9.089785 10.064346 10.129063 9.234516 8.167970 34 H 5.155267 6.041782 5.873066 4.756892 3.574045 35 H 6.798175 8.069726 8.394615 7.545772 6.169705 36 H 2.924865 4.245392 5.261166 5.279941 4.283625 37 H 1.084667 2.135839 3.386945 3.876037 3.403806 38 H 2.149381 1.084014 2.156797 3.409593 3.875929 39 H 3.875694 3.409750 2.155838 1.084140 2.150518 40 H 3.397680 3.875728 3.392135 2.145336 1.083807 41 H 8.326991 9.130422 8.762307 7.500602 6.509452 42 H 11.934159 12.945718 12.796251 11.610227 10.478384 43 H 11.013357 12.183945 12.307591 11.286223 10.016510 44 H 7.009626 8.170395 8.489819 7.732961 6.498120 45 H 5.364680 6.456034 6.741609 6.029181 4.846681 46 H 6.425489 7.411160 7.280458 6.125368 4.893966 47 H 6.780637 7.934292 8.075973 7.110775 5.798519 48 H 7.825731 8.926582 8.916009 7.805434 6.523598 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403654 1.386391 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382243 1.391322 0.000000 31 C 1.394879 2.381547 2.718964 2.393293 1.384757 32 H 5.533717 5.463795 6.245550 7.015980 7.070928 33 H 3.044608 3.538539 3.906573 3.883837 3.429600 34 H 3.199760 3.616794 5.002692 5.884055 5.638997 35 H 2.742939 4.022165 4.969709 5.021677 4.065936 36 H 7.287389 8.326632 9.605388 10.008484 9.166978 37 H 8.326565 9.166298 10.530255 11.147878 10.474741 38 H 10.060618 10.676247 12.062370 12.863764 12.365110 39 H 8.192203 8.270693 9.572481 10.686756 10.632433 40 H 5.931122 6.198600 7.549447 8.541104 8.353954 41 H 2.150775 1.082290 2.146941 3.405936 3.873855 42 H 3.907472 3.405906 2.145268 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746393 3.990350 4.917424 4.969057 4.034891 45 H 3.457245 4.471193 5.688343 6.113754 5.417509 46 H 3.347491 3.694289 4.800437 5.516741 5.290097 47 H 4.007649 4.731055 5.656811 5.990289 5.435604 48 H 2.667878 3.178215 3.938819 4.281179 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972130 4.165174 0.000000 34 H 4.434433 4.965689 4.924721 0.000000 35 H 2.796614 7.125236 4.720580 3.515375 0.000000 36 H 7.805709 8.861275 8.518294 5.285995 5.201891 37 H 9.093213 8.517748 9.254887 5.684278 6.805403 38 H 11.009680 9.276715 10.904644 7.065809 8.938824 39 H 9.467860 7.465663 9.520395 5.037445 8.088553 40 H 7.143719 6.519435 7.581043 2.783321 5.628341 41 H 3.371838 5.125027 4.127363 3.185690 4.516304 42 H 3.388286 7.774438 4.645851 6.937062 6.028446 43 H 2.134542 7.864236 3.942684 6.556792 4.534067 44 H 2.799595 5.165055 2.694568 3.631030 2.580166 45 H 4.099100 4.604307 3.798736 2.525949 3.094543 46 H 4.288553 7.319537 6.176956 2.624363 3.062926 47 H 4.442134 8.545712 6.759405 3.894335 2.514840 48 H 3.111805 7.776611 5.647061 3.725733 2.483806 36 37 38 39 40 36 H 0.000000 37 H 2.304755 0.000000 38 H 4.709165 2.464212 0.000000 39 H 6.294353 4.960117 4.302251 0.000000 40 H 4.753625 4.298167 4.959716 2.479220 0.000000 41 H 8.257403 8.866742 10.172329 7.450316 5.536676 42 H 11.070695 12.230964 13.937812 11.671980 9.566228 43 H 9.655724 11.096953 13.091865 11.581514 9.261070 44 H 5.955849 7.009055 8.972985 8.261392 6.070447 45 H 4.829034 5.474447 7.277471 6.600975 4.538256 46 H 5.804413 6.861114 8.438383 6.353507 4.009327 47 H 5.388498 6.968943 8.867598 7.527543 5.133033 48 H 6.710699 8.105499 9.918295 8.070961 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528890 0.000000 44 H 4.484653 5.966364 4.506595 0.000000 45 H 4.552391 7.169172 6.066654 1.778079 0.000000 46 H 3.522775 6.479765 6.126893 4.755445 4.377545 47 H 4.896036 6.910791 6.020258 4.915514 4.848510 48 H 3.518282 5.183743 4.622183 4.442347 4.752083 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776150 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722503 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939828130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000000 -0.000012 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3576. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2433 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3576. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1107 589. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000003164 -0.000001659 2 9 -0.000000365 -0.000001524 0.000000006 3 9 0.000001677 0.000002818 0.000000400 4 8 0.000000731 0.000000138 0.000000450 5 7 -0.000001527 0.000001683 0.000000282 6 7 -0.000001242 -0.000000266 0.000000090 7 7 -0.000002001 0.000000285 0.000000547 8 7 -0.000000259 -0.000001040 -0.000000378 9 7 0.000000836 0.000001415 -0.000000238 10 6 -0.000003744 0.000004563 0.000003343 11 6 -0.000003169 0.000001876 0.000002502 12 6 -0.000002435 -0.000001932 0.000000154 13 6 -0.000000624 0.000001690 -0.000000811 14 6 0.000000780 -0.000001609 -0.000000475 15 6 0.000002423 -0.000000294 -0.000000368 16 6 0.000000767 -0.000001485 -0.000000941 17 6 0.000000034 -0.000002597 -0.000001072 18 6 0.000000753 -0.000001713 -0.000000383 19 6 0.000002063 0.000000349 0.000000852 20 6 0.000001102 -0.000001103 -0.000000518 21 6 0.000000325 -0.000001344 -0.000001461 22 6 0.000001155 -0.000001195 -0.000000758 23 6 0.000000245 0.000000515 -0.000000564 24 6 0.000001396 0.000000541 0.000000701 25 6 0.000000098 0.000000555 -0.000000074 26 6 -0.000000540 0.000000451 0.000000357 27 6 0.000001104 0.000001545 -0.000000077 28 6 -0.000000684 0.000001918 0.000002025 29 6 0.000000622 0.000001197 -0.000000211 30 6 -0.000000208 -0.000000012 0.000000081 31 6 -0.000000963 -0.000000364 0.000001073 32 1 -0.000002867 0.000002994 0.000001842 33 1 -0.000002504 0.000000652 0.000000906 34 1 0.000000516 0.000000571 0.000000247 35 1 -0.000000019 -0.000001439 -0.000000957 36 1 0.000000127 -0.000003242 -0.000001347 37 1 -0.000000342 -0.000002165 -0.000000938 38 1 0.000000217 -0.000001305 -0.000000597 39 1 0.000001679 0.000001551 0.000000236 40 1 0.000001411 0.000000590 -0.000000304 41 1 0.000000809 0.000002205 0.000000390 42 1 -0.000000006 0.000001521 0.000000687 43 1 -0.000000821 -0.000000459 -0.000000034 44 1 -0.000001994 -0.000000460 -0.000000521 45 1 -0.000001165 -0.000000372 0.000000376 46 1 0.000002098 -0.000000184 -0.000000820 47 1 0.000001992 -0.000001778 -0.000001319 48 1 0.000001977 -0.000000577 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004563 RMS 0.000001384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001685 RMS 0.000000344 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.01D-10 DEPred=-1.73D-10 R= 5.86D-01 Trust test= 5.86D-01 RLast= 1.37D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00274 0.00326 0.00441 0.00731 Eigenvalues --- 0.00984 0.01097 0.01149 0.01285 0.01638 Eigenvalues --- 0.01752 0.01797 0.01867 0.02088 0.02100 Eigenvalues --- 0.02150 0.02157 0.02183 0.02187 0.02199 Eigenvalues --- 0.02209 0.02212 0.02216 0.02222 0.02233 Eigenvalues --- 0.02243 0.02261 0.02267 0.02278 0.02395 Eigenvalues --- 0.02414 0.02493 0.02712 0.03556 0.04454 Eigenvalues --- 0.04808 0.04999 0.05129 0.05511 0.05573 Eigenvalues --- 0.05665 0.05891 0.06576 0.06864 0.06927 Eigenvalues --- 0.07643 0.08496 0.08612 0.09484 0.12798 Eigenvalues --- 0.15030 0.15601 0.15687 0.15970 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16027 0.16079 0.16187 0.16987 0.17403 Eigenvalues --- 0.18915 0.19910 0.20691 0.22008 0.22316 Eigenvalues --- 0.22672 0.22894 0.23243 0.23543 0.24036 Eigenvalues --- 0.24416 0.24596 0.24831 0.24848 0.24998 Eigenvalues --- 0.25051 0.25207 0.25551 0.25941 0.26571 Eigenvalues --- 0.28446 0.29335 0.29861 0.30593 0.31250 Eigenvalues --- 0.33129 0.33562 0.34424 0.34581 0.34608 Eigenvalues --- 0.34665 0.34794 0.34963 0.35312 0.35384 Eigenvalues --- 0.35484 0.35494 0.35547 0.35574 0.35600 Eigenvalues --- 0.35635 0.35794 0.36099 0.36298 0.36870 Eigenvalues --- 0.39285 0.39838 0.40568 0.41972 0.42523 Eigenvalues --- 0.43004 0.43496 0.45800 0.45886 0.46584 Eigenvalues --- 0.46835 0.46979 0.47318 0.47655 0.47679 Eigenvalues --- 0.48076 0.49500 0.50211 0.51263 0.52620 Eigenvalues --- 0.53477 0.53809 0.54499 0.56099 0.60189 Eigenvalues --- 0.64982 0.68505 1.30307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.25175124D-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= 1.25144054D-03 Quartic linear search produced a step of -0.30258. Iteration 1 RMS(Cart)= 0.00004062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65591 0.00000 0.00000 -0.00000 0.00000 2.65591 R6 1.84151 0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93272 -0.00000 -0.00000 0.00000 0.00000 1.93272 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00001 -0.00000 1.92737 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00001 0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 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0.00002 3.08470 D10 -0.00747 0.00000 -0.00000 0.00000 0.00000 -0.00747 D11 -3.14036 -0.00000 -0.00000 -0.00000 -0.00001 -3.14037 D12 -3.07917 0.00000 0.00001 -0.00003 -0.00002 -3.07919 D13 0.07113 -0.00000 0.00001 -0.00003 -0.00002 0.07110 D14 -1.57217 -0.00000 0.00001 -0.00002 -0.00001 -1.57218 D15 2.57282 0.00000 0.00001 -0.00002 -0.00001 2.57281 D16 0.52017 0.00000 0.00001 -0.00002 -0.00001 0.52016 D17 1.49264 -0.00000 -0.00000 0.00001 0.00001 1.49265 D18 -0.64555 0.00000 -0.00000 0.00001 0.00001 -0.64555 D19 -2.69821 0.00000 -0.00000 0.00001 0.00001 -2.69820 D20 -0.00317 -0.00000 -0.00001 -0.00000 -0.00001 -0.00318 D21 3.13163 0.00000 -0.00000 0.00000 0.00000 3.13163 D22 -0.00111 0.00000 0.00001 0.00000 0.00001 -0.00109 D23 -3.13579 0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00508 -0.00000 -0.00001 -0.00000 -0.00001 0.00507 D25 3.13754 -0.00000 -0.00000 0.00000 -0.00000 3.13753 D26 -0.00669 -0.00000 -0.00000 0.00000 -0.00000 -0.00669 D27 -3.12765 -0.00000 -0.00000 -0.00001 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0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.148577D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947403 6.664820 2 9 0 -2.011683 10.803045 2.889763 3 9 0 2.350272 9.529797 -0.057525 4 8 0 1.107041 8.410690 4.442011 5 7 0 1.134207 11.170561 5.057571 6 7 0 2.182581 10.901270 5.861197 7 7 0 2.702016 12.555258 4.412903 8 7 0 -0.483029 7.355931 6.490636 9 7 0 3.712632 4.225095 12.039496 10 6 0 3.095498 11.755754 5.439666 11 6 0 1.462511 12.152726 4.199072 12 6 0 -0.086753 10.392891 5.137870 13 6 0 -0.045004 9.172786 4.182604 14 6 0 -1.330216 8.307869 4.366038 15 6 0 -1.303474 7.079280 3.446895 16 6 0 -1.463204 7.860767 5.798672 17 6 0 -2.194693 7.255935 8.035762 18 6 0 -0.875982 7.013162 7.769641 19 6 0 2.938058 4.698387 11.320596 20 6 0 0.107491 6.424504 8.696825 21 6 0 -0.142946 6.372201 10.074310 22 6 0 0.779639 5.804028 10.938442 23 6 0 1.975766 5.285859 10.427734 24 6 0 2.242371 5.340222 9.055389 25 6 0 1.310157 5.907487 8.199305 26 6 0 0.060985 9.664507 2.744029 27 6 0 1.175203 9.353324 1.965702 28 6 0 1.265696 9.842712 0.671721 29 6 0 0.286427 10.641202 0.103401 30 6 0 -0.830067 10.957696 0.870897 31 6 0 -0.920388 10.467509 2.162838 32 1 0 4.075843 11.808487 5.891473 33 1 0 0.775039 12.536832 3.457776 34 1 0 0.974051 7.975497 5.303722 35 1 0 -2.195503 8.928115 4.118683 36 1 0 -2.751208 7.051423 8.938314 37 1 0 -1.057005 6.792854 10.479340 38 1 0 0.584469 5.766669 12.004087 39 1 0 3.171341 4.937392 8.667960 40 1 0 1.505775 5.947093 7.134034 41 1 0 1.965577 8.736576 2.373479 42 1 0 0.399763 11.002888 -0.911419 43 1 0 -1.629393 11.578478 0.483751 44 1 0 -0.934989 11.038150 4.903613 45 1 0 -0.171370 10.052833 6.171527 46 1 0 -0.415509 6.478909 3.655507 47 1 0 -2.191307 6.465043 3.611111 48 1 0 -1.283002 7.385912 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828129 0.000000 3 F 8.713506 5.416116 0.000000 4 O 4.660589 4.226023 4.800401 0.000000 5 N 5.455223 3.838109 5.507732 2.827815 0.000000 6 N 5.987369 5.141101 6.077855 3.061677 1.348117 7 N 7.641751 5.254443 5.409424 4.440973 2.188837 8 N 2.555513 5.213988 7.458666 2.799590 4.384122 9 N 9.343841 12.639415 13.279073 9.057046 10.180130 10 C 7.260196 5.787310 5.977404 4.017304 2.082092 11 C 6.584086 3.950437 5.078040 3.766725 1.345159 12 C 4.072472 2.987903 5.803115 2.416296 1.449814 13 C 4.022177 2.863042 4.882980 1.405450 2.479357 14 C 2.842615 2.978202 5.882772 2.440607 3.840131 15 C 3.723284 3.831238 5.624575 2.928052 5.027439 16 C 1.734138 4.173677 7.184936 2.957888 4.272061 17 C 1.716966 6.252743 9.556591 5.014973 5.939318 18 C 2.539540 6.282216 8.832139 4.118080 5.355385 19 C 8.188733 11.525872 12.375364 8.027998 9.185227 20 C 3.984525 7.575255 9.555707 4.800779 6.068226 21 C 4.696684 8.645362 10.901405 6.118880 7.058544 22 C 6.071703 9.877393 11.715781 7.007531 7.969319 23 C 6.755381 10.156776 11.317770 6.807946 8.011029 24 C 6.293532 9.271157 10.030422 5.656855 7.155657 25 C 4.977564 7.949361 9.076244 4.519352 6.131998 26 C 5.240781 2.369273 3.620454 2.355724 2.961837 27 C 6.417429 3.621024 2.346354 2.650530 3.586597 28 C 7.575729 4.072243 1.343882 4.036205 4.584337 29 C 7.801783 3.615427 2.349590 4.946931 5.053983 30 C 6.868842 2.344345 3.607688 4.795048 4.629462 31 C 5.548983 1.353488 4.062822 3.679076 3.618718 32 H 8.065479 6.861425 6.600045 4.739172 3.123390 33 H 6.732106 3.330837 4.886815 4.254879 2.134254 34 H 4.165823 4.768315 5.749156 0.974487 3.208531 35 H 2.834383 2.249310 6.202161 3.358432 4.122747 36 H 2.452842 7.155875 10.634498 6.078687 6.864686 37 H 4.417752 8.636824 11.407275 6.614366 7.304883 38 H 6.771132 10.732008 12.757808 8.028008 8.818069 39 H 7.120633 9.729193 9.894363 5.846690 7.485801 40 H 4.918509 7.346197 8.078828 3.670870 5.633327 41 H 6.582530 4.511700 2.585917 2.263208 3.717500 42 H 8.834243 4.505995 2.589134 5.989904 6.016341 43 H 7.291704 2.556626 4.508636 5.761143 5.359450 44 H 4.094822 2.295678 6.138482 3.359541 2.079137 45 H 3.531234 3.836606 6.740425 2.705955 2.048108 46 H 4.207418 4.672503 5.544733 2.582348 5.136049 47 H 3.481107 4.401235 6.593750 3.918550 5.940807 48 H 4.619242 3.528299 4.881605 3.307190 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480079 6.441622 0.000000 9 N 9.224086 11.339219 7.628601 0.000000 10 C 1.319563 1.359514 5.767914 10.032419 0.000000 11 C 2.201659 1.320655 5.660887 11.374648 2.088853 12 C 2.435473 3.602588 3.348154 10.005472 3.474938 13 C 3.281382 4.363517 2.969821 10.016497 4.256134 14 C 4.615298 5.856741 2.477464 10.048946 5.712051 15 C 5.708681 6.852989 3.164494 10.350868 6.722462 16 C 4.747664 6.427103 1.301697 8.885677 6.006793 17 C 6.097355 8.073766 2.308074 7.753216 7.414459 18 C 5.302297 7.401661 1.381215 6.860055 6.610114 19 C 8.297683 10.464337 6.488057 1.157924 9.187848 20 C 5.691066 7.916419 2.466483 5.385898 6.925279 21 C 6.608394 8.852996 3.731769 4.830890 7.807053 22 C 7.329976 9.584222 4.877060 3.508247 8.427501 23 C 7.240779 9.463075 5.082481 2.596093 8.245857 24 C 6.413400 8.591897 4.250747 3.508571 7.413523 25 C 5.582629 7.776051 2.869330 4.832121 6.708597 26 C 3.968311 4.256364 4.434246 11.372222 4.565966 27 C 4.311128 4.309563 5.216736 11.585275 4.639787 28 C 5.375117 4.839150 6.565204 12.914001 5.453550 29 C 6.067557 5.298159 7.223700 13.977685 6.132604 30 C 5.829436 5.251060 6.683907 13.809476 6.076233 31 C 4.847105 4.747979 5.348181 12.569048 5.340835 32 H 2.099619 2.152030 6.400591 9.769235 1.080734 33 H 3.229964 2.150779 6.133736 12.302859 3.150000 34 H 3.214261 4.975302 1.978815 8.181442 4.336975 35 H 5.108554 6.101511 3.321219 10.943662 6.142901 36 H 6.973683 8.972692 3.350894 7.706275 8.279809 37 H 6.978629 9.172634 4.068939 5.637101 8.201949 38 H 8.164141 10.401684 5.836390 3.487564 9.233960 39 H 6.665089 8.738287 4.893311 3.488211 7.544381 40 H 5.159657 7.245923 2.520739 5.647924 6.256088 41 H 4.110616 4.391347 4.985262 10.809142 4.449006 42 H 7.004077 6.004884 8.298797 14.987987 6.940467 43 H 6.626211 5.929034 7.431469 14.701861 6.849607 44 H 3.264192 3.971174 4.035053 10.905912 4.128818 45 H 2.521356 4.196575 2.733540 9.136797 3.756060 46 H 5.583227 6.871290 2.968448 9.613141 6.584488 47 H 6.623738 7.853547 3.464616 10.531455 7.699710 48 H 6.029655 6.830771 4.169486 11.308919 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550139 0.000000 14 C 4.755011 2.547399 1.559968 0.000000 15 C 5.827204 3.914055 2.551035 1.534591 0.000000 16 C 5.435020 2.956844 2.518801 1.506661 2.483363 17 C 7.216225 4.762529 4.810645 3.914174 4.677946 18 C 6.680766 4.355648 4.268645 3.669756 4.344335 19 C 10.414438 8.933250 8.936992 8.922578 9.254967 20 C 7.407995 5.334040 5.287201 4.936576 5.475519 21 C 8.397046 6.366910 6.524191 6.143354 6.765310 22 C 9.283932 7.446807 7.594071 7.342834 7.879651 23 C 9.285124 7.636650 7.628457 7.536990 7.918452 24 C 8.402512 6.804501 6.607924 6.600024 6.859486 25 C 7.418092 5.607369 5.350936 5.237112 5.548835 26 C 3.205099 2.506560 1.523983 2.531170 3.006521 27 C 3.592650 3.568736 2.536957 3.623770 3.675466 28 C 4.221031 4.698756 3.806973 4.768908 4.683886 29 C 4.521327 5.054384 4.348102 5.121333 5.137512 30 C 4.214352 4.367903 3.843128 4.414492 4.679956 31 C 3.558710 3.090523 2.553833 3.112249 3.643577 32 H 3.132447 4.460834 5.181557 6.618667 7.568250 33 H 1.081515 2.856901 3.537606 4.810527 5.839967 34 H 4.348343 2.645109 1.931030 2.509854 3.072154 35 H 4.877053 2.762451 2.165317 1.092983 2.159909 36 H 8.138743 5.719100 5.868603 4.950110 5.679119 37 H 8.632379 6.514059 6.807136 6.304156 7.042590 38 H 10.122793 8.306468 8.554149 8.274268 8.860745 39 H 8.657489 7.269057 6.957144 7.080301 7.202165 40 H 6.864820 5.126981 4.639067 4.612798 4.771658 41 H 3.905886 3.820641 2.739644 3.875091 3.819103 42 H 5.344968 6.099401 5.431037 6.173128 6.106605 43 H 4.867570 5.044420 4.688194 5.085130 5.397150 44 H 2.736178 1.091211 2.188953 2.810628 4.234438 45 H 3.312054 1.091443 2.178593 2.765432 4.188950 46 H 6.001219 4.198182 2.769851 2.164864 1.091992 47 H 6.785707 4.710428 3.502155 2.169654 1.092017 48 H 5.788058 4.239795 2.812080 2.173146 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608806 5.702137 0.000000 20 C 3.595723 2.535415 1.474248 4.227974 0.000000 21 C 4.715929 3.024290 2.501934 3.721218 1.401043 22 C 5.973086 4.402299 3.774174 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939345 3.765103 2.455014 2.421147 25 C 4.155703 3.758860 2.487233 3.722155 1.400442 26 C 3.861020 6.236324 5.758846 10.319758 6.777578 27 C 4.886775 7.252645 6.585546 10.596704 7.417952 28 C 6.136826 8.537846 7.935591 11.944012 8.799312 29 C 6.574811 8.974316 8.560672 12.968179 9.573896 30 C 5.854468 8.179275 7.946957 12.750448 9.092524 31 C 4.506556 6.813905 6.585645 11.490644 7.752123 32 H 6.802510 8.040108 7.144455 9.017952 7.252937 33 H 5.688155 7.593757 7.199235 11.311225 8.077983 34 H 2.489648 4.245321 3.229468 7.127380 3.830099 35 H 2.120816 4.259073 4.328704 9.803653 5.703616 36 H 3.488745 1.079877 2.209917 6.601499 2.936580 37 H 4.818100 2.734932 2.724661 4.588576 2.160809 38 H 6.861879 5.068457 4.649430 2.673531 3.405619 39 H 6.185301 5.879595 4.636445 2.673578 3.405806 40 H 3.776265 4.027361 2.685751 4.597608 2.150682 41 H 4.924990 7.180640 6.337442 9.864258 6.984473 42 H 7.639954 10.041061 9.638788 13.993279 10.647318 43 H 6.488250 8.719909 8.630987 13.624774 9.850624 44 H 3.343038 5.069750 4.941470 9.816861 6.063081 45 H 2.571577 3.923244 3.505716 8.053045 4.429409 46 H 2.756874 4.791231 4.174153 8.553961 5.068665 47 H 2.695108 4.494781 4.395894 9.426963 5.581272 48 H 3.437677 5.711768 5.399201 10.229368 6.521033 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417252 2.791957 2.407354 1.386972 0.000000 26 C 8.038277 9.086703 9.048661 7.955574 6.740599 27 C 8.739230 9.657331 9.422906 8.216294 7.123890 28 C 10.121137 11.043224 10.791149 9.566201 8.494263 29 C 10.854850 11.876011 11.752677 10.586038 9.433968 30 C 10.305422 11.423962 11.461918 10.391429 9.153728 31 C 8.942447 10.082132 10.175741 9.154200 7.887209 32 H 8.052796 8.508255 8.217826 7.430373 6.913531 33 H 9.089769 10.064345 10.129100 9.234583 8.168027 34 H 5.155265 6.041784 5.873082 4.756923 3.574079 35 H 6.798176 8.069728 8.394620 7.545779 6.169711 36 H 2.924869 4.245396 5.261166 5.279938 4.283620 37 H 1.084667 2.135840 3.386945 3.876037 3.403805 38 H 2.149381 1.084014 2.156796 3.409592 3.875928 39 H 3.875693 3.409749 2.155838 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327001 9.130437 8.762339 7.500651 6.509499 42 H 11.934154 12.945720 12.796273 11.610265 10.478417 43 H 11.013341 12.183935 12.307600 11.286247 10.016530 44 H 7.009602 8.170382 8.489833 7.732997 6.498151 45 H 5.364660 6.456023 6.741626 6.029221 4.846720 46 H 6.425473 7.411139 7.280427 6.125329 4.893929 47 H 6.780660 7.934308 8.075972 7.110759 5.798504 48 H 7.825726 8.926571 8.915987 7.805403 6.523571 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824477 2.432430 1.385475 0.000000 30 C 2.444368 2.791722 2.382243 1.391322 0.000000 31 C 1.394879 2.381548 2.718964 2.393293 1.384757 32 H 5.533728 5.463809 6.245559 7.015982 7.070925 33 H 3.044595 3.538522 3.906550 3.883811 3.429574 34 H 3.199761 3.616800 5.002698 5.884058 5.638997 35 H 2.742933 4.022162 4.969702 5.021666 4.065923 36 H 7.287373 8.326630 9.605383 10.008468 9.166950 37 H 8.326544 9.166285 10.530241 11.147857 10.474712 38 H 10.060609 10.676246 12.062368 12.863756 12.365096 39 H 8.192246 8.270749 9.572539 10.686807 10.632475 40 H 5.931166 6.198657 7.549502 8.541152 8.353992 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746391 3.990347 4.917419 4.969051 4.034883 45 H 3.457243 4.471189 5.688337 6.113748 5.417503 46 H 3.347518 3.694329 4.800480 5.516780 5.290127 47 H 4.007645 4.731060 5.656813 5.990284 5.435593 48 H 2.667871 3.178205 3.938815 4.281182 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972110 4.165174 0.000000 34 H 4.434430 4.965720 4.924723 0.000000 35 H 2.796602 7.125245 4.720567 3.515377 0.000000 36 H 7.805679 8.861238 8.518241 5.285994 5.201887 37 H 9.093183 8.517702 9.254839 5.684264 6.805401 38 H 11.009663 9.276708 10.904626 7.065804 8.938825 39 H 9.467896 7.465853 9.520492 5.037486 8.088561 40 H 7.143754 6.519598 7.581128 2.783379 5.628348 41 H 3.371838 5.125050 4.127351 3.185701 4.516305 42 H 3.388286 7.774438 4.645824 6.937065 6.028434 43 H 2.134543 7.864227 3.942659 6.556791 4.534053 44 H 2.799589 5.165049 2.694567 3.631028 2.580167 45 H 4.099095 4.604299 3.798735 2.525945 3.094556 46 H 4.288577 7.319576 6.176968 2.624360 3.062927 47 H 4.442123 8.545737 6.759389 3.894342 2.514830 48 H 3.111811 7.776612 5.647044 3.725711 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304765 0.000000 38 H 4.709172 2.464213 0.000000 39 H 6.294347 4.960116 4.302249 0.000000 40 H 4.753616 4.298165 4.959715 2.479221 0.000000 41 H 8.257413 8.866738 10.172336 7.450380 5.536743 42 H 11.070679 12.230943 13.937805 11.672035 9.566276 43 H 9.655690 11.096920 13.091847 11.581552 9.261104 44 H 5.955792 7.009006 8.972959 8.261447 6.070500 45 H 4.828989 5.474401 7.277448 6.601033 4.538318 46 H 5.804422 6.861106 8.438366 6.353460 4.009278 47 H 5.388546 6.968980 8.867622 7.527513 5.132999 48 H 6.710721 8.105503 9.918288 8.070921 5.680727 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484653 5.966357 4.506588 0.000000 45 H 4.552389 7.169165 6.066648 1.778081 0.000000 46 H 3.522815 6.479805 6.126921 4.755451 4.377544 47 H 4.896048 6.910785 6.020245 4.915507 4.848517 48 H 3.518266 5.183748 4.622198 4.442346 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776150 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359061 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937630314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2245 203. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000325 -0.000003026 -0.000001245 2 9 -0.000000903 -0.000001200 -0.000000243 3 9 0.000001341 0.000002857 0.000000630 4 8 0.000001018 0.000000700 0.000000538 5 7 -0.000002191 0.000001140 0.000000685 6 7 -0.000001729 0.000001277 0.000000811 7 7 -0.000002346 0.000001471 0.000001788 8 7 0.000000196 -0.000000958 -0.000000643 9 7 0.000000819 0.000001465 -0.000000273 10 6 -0.000002484 0.000002877 0.000001894 11 6 -0.000003510 0.000000961 0.000001977 12 6 -0.000001311 -0.000001355 -0.000000149 13 6 -0.000001068 0.000000981 -0.000000113 14 6 0.000001272 -0.000001065 -0.000000484 15 6 0.000001784 -0.000000618 -0.000000413 16 6 0.000000566 -0.000001870 -0.000000451 17 6 -0.000000149 -0.000002873 -0.000001080 18 6 0.000000544 -0.000001245 -0.000000755 19 6 0.000001902 0.000000454 0.000000692 20 6 0.000000799 -0.000001042 -0.000000545 21 6 0.000000339 -0.000001394 -0.000000936 22 6 0.000000485 -0.000001034 -0.000000846 23 6 0.000000717 0.000000248 -0.000000332 24 6 0.000001129 0.000000942 0.000000170 25 6 0.000000866 0.000000129 -0.000000243 26 6 -0.000000033 0.000000352 0.000000047 27 6 0.000000949 0.000001229 0.000000360 28 6 -0.000000413 0.000002023 0.000001254 29 6 0.000000606 0.000001307 0.000000001 30 6 -0.000000252 -0.000000039 0.000000306 31 6 -0.000000765 -0.000000137 0.000000123 32 1 -0.000002718 0.000002984 0.000001961 33 1 -0.000002449 0.000000960 0.000000826 34 1 0.000000463 0.000000410 0.000000049 35 1 -0.000000030 -0.000001683 -0.000000783 36 1 0.000000086 -0.000003321 -0.000001391 37 1 -0.000000375 -0.000002245 -0.000000850 38 1 0.000000066 -0.000001361 -0.000000516 39 1 0.000001869 0.000001623 0.000000169 40 1 0.000001561 0.000000684 -0.000000276 41 1 0.000000792 0.000002149 0.000000537 42 1 0.000000043 0.000001484 0.000000720 43 1 -0.000000890 -0.000000471 0.000000036 44 1 -0.000001999 -0.000000714 -0.000000292 45 1 -0.000001412 -0.000000472 0.000000316 46 1 0.000002265 -0.000000108 -0.000000817 47 1 0.000002208 -0.000001766 -0.000001315 48 1 0.000002019 -0.000000712 -0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003510 RMS 0.000001293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000883 RMS 0.000000180 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -6.50D-11 DEPred=-1.15D-10 R= 5.66D-01 Trust test= 5.66D-01 RLast= 1.36D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00230 0.00349 0.00418 0.00753 Eigenvalues --- 0.00879 0.01023 0.01228 0.01520 0.01637 Eigenvalues --- 0.01759 0.01824 0.01866 0.02080 0.02101 Eigenvalues --- 0.02150 0.02159 0.02185 0.02195 0.02203 Eigenvalues --- 0.02207 0.02213 0.02222 0.02233 0.02242 Eigenvalues --- 0.02251 0.02267 0.02278 0.02296 0.02399 Eigenvalues --- 0.02415 0.02492 0.02747 0.03559 0.04448 Eigenvalues --- 0.04830 0.05092 0.05281 0.05403 0.05591 Eigenvalues --- 0.05664 0.05979 0.06651 0.06922 0.07030 Eigenvalues --- 0.07884 0.08470 0.08652 0.09446 0.12774 Eigenvalues --- 0.15152 0.15669 0.15815 0.15971 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16009 Eigenvalues --- 0.16027 0.16070 0.16228 0.17023 0.17591 Eigenvalues --- 0.18802 0.20019 0.20950 0.22006 0.22285 Eigenvalues --- 0.22652 0.22909 0.23433 0.23513 0.24074 Eigenvalues --- 0.24374 0.24632 0.24807 0.24844 0.24998 Eigenvalues --- 0.25032 0.25215 0.25712 0.25941 0.26634 Eigenvalues --- 0.28328 0.29261 0.29877 0.30534 0.31017 Eigenvalues --- 0.33136 0.33638 0.34303 0.34586 0.34613 Eigenvalues --- 0.34674 0.34791 0.34984 0.35327 0.35399 Eigenvalues --- 0.35494 0.35497 0.35546 0.35588 0.35605 Eigenvalues --- 0.35634 0.35817 0.36075 0.36219 0.37110 Eigenvalues --- 0.39376 0.39826 0.40304 0.42005 0.42536 Eigenvalues --- 0.42993 0.43709 0.45807 0.46084 0.46467 Eigenvalues --- 0.46920 0.47052 0.47346 0.47464 0.47655 Eigenvalues --- 0.48090 0.49233 0.49821 0.50940 0.52684 Eigenvalues --- 0.53168 0.53778 0.54250 0.56132 0.60220 Eigenvalues --- 0.65320 0.69530 1.30553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.16892759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50907655D-03 Quartic linear search produced a step of -0.28564. Iteration 1 RMS(Cart)= 0.00003605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65591 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 -0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 -0.00000 0.00000 0.00000 2.10947 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 -0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 -0.00000 0.00000 0.00000 2.08637 A55 2.10276 0.00000 -0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 0.00000 -0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00000 -0.00000 0.00000 2.08368 A65 2.09475 0.00000 -0.00000 0.00000 -0.00000 2.09475 A66 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 0.00000 -0.00000 0.00000 0.00000 2.04667 A69 2.08793 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 -0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 -0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 -0.00000 -0.00000 0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 -0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D2 3.12096 -0.00000 -0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23657 0.00000 0.00000 -0.00001 -0.00001 1.23656 D6 -0.88327 0.00000 0.00000 -0.00001 -0.00001 -0.88328 D7 -2.98144 0.00000 0.00000 -0.00001 -0.00001 -2.98145 D8 0.00622 0.00000 -0.00000 0.00000 0.00000 0.00623 D9 3.08470 -0.00000 -0.00001 0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 -0.00000 0.00000 0.00000 -0.00747 D11 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07919 0.00000 0.00000 0.00000 0.00001 -3.07918 D13 0.07110 -0.00000 0.00001 -0.00000 0.00000 0.07110 D14 -1.57218 0.00000 0.00000 0.00000 0.00001 -1.57217 D15 2.57281 0.00000 0.00000 0.00001 0.00001 2.57282 D16 0.52016 0.00000 0.00000 0.00001 0.00001 0.52017 D17 1.49265 -0.00000 -0.00000 0.00000 0.00000 1.49265 D18 -0.64555 0.00000 -0.00000 0.00001 0.00001 -0.64554 D19 -2.69820 0.00000 -0.00000 0.00001 0.00000 -2.69819 D20 -0.00318 -0.00000 0.00000 -0.00001 -0.00001 -0.00319 D21 3.13163 0.00000 -0.00000 0.00000 0.00000 3.13164 D22 -0.00109 0.00000 -0.00000 0.00001 0.00001 -0.00109 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00507 -0.00000 0.00000 -0.00001 -0.00001 0.00507 D25 3.13753 0.00000 0.00000 -0.00000 -0.00000 3.13753 D26 -0.00669 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12766 0.00000 0.00000 0.00001 0.00001 -3.12766 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D30 0.94786 -0.00000 -0.00000 -0.00001 -0.00001 0.94784 D31 3.07489 -0.00000 -0.00000 -0.00001 -0.00001 3.07488 D32 -1.09268 -0.00000 -0.00000 -0.00001 -0.00001 -1.09270 D33 3.06852 -0.00000 -0.00000 -0.00002 -0.00002 3.06850 D34 -1.08763 -0.00000 -0.00000 -0.00002 -0.00002 -1.08765 D35 1.02798 -0.00000 -0.00000 -0.00002 -0.00002 1.02796 D36 -1.10952 0.00000 -0.00000 -0.00001 -0.00001 -1.10953 D37 1.01751 -0.00000 -0.00000 -0.00001 -0.00002 1.01750 D38 3.13313 0.00000 -0.00000 -0.00001 -0.00002 3.13311 D39 -1.00976 0.00000 -0.00000 -0.00001 -0.00001 -1.00977 D40 1.11330 -0.00000 -0.00000 -0.00001 -0.00001 1.11330 D41 -3.10512 0.00000 -0.00000 -0.00000 -0.00001 -3.10513 D42 -3.12545 0.00000 -0.00000 -0.00001 -0.00001 -3.12546 D43 -1.00238 -0.00000 -0.00000 -0.00001 -0.00001 -1.00239 D44 1.06238 0.00000 -0.00000 -0.00001 -0.00001 1.06237 D45 1.05334 0.00000 -0.00000 -0.00000 -0.00001 1.05334 D46 -3.10677 -0.00000 -0.00000 -0.00000 -0.00001 -3.10678 D47 -1.04201 0.00000 -0.00000 -0.00000 -0.00001 -1.04202 D48 -0.02092 0.00000 0.00000 -0.00000 0.00000 -0.02092 D49 -3.13087 0.00000 0.00000 0.00000 0.00000 -3.13087 D50 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 D51 -1.06189 -0.00000 0.00000 0.00000 0.00000 -1.06189 D52 -2.12303 0.00000 0.00000 -0.00000 0.00000 -2.12303 D53 1.05020 0.00000 0.00000 0.00000 0.00000 1.05020 D54 1.01285 0.00000 -0.00001 -0.00001 -0.00001 1.01284 D55 3.10673 0.00000 -0.00001 -0.00001 -0.00001 3.10672 D56 -1.08296 0.00000 -0.00001 -0.00001 -0.00001 -1.08297 D57 -1.11988 -0.00000 -0.00001 -0.00001 -0.00002 -1.11989 D58 0.97400 -0.00000 -0.00001 -0.00001 -0.00002 0.97399 D59 3.06750 -0.00000 -0.00001 -0.00001 -0.00002 3.06748 D60 3.09460 0.00000 -0.00001 -0.00001 -0.00001 3.09459 D61 -1.09470 0.00000 -0.00001 -0.00001 -0.00001 -1.09471 D62 0.99880 0.00000 -0.00001 -0.00001 -0.00001 0.99878 D63 2.35106 0.00000 0.00001 0.00004 0.00005 2.35111 D64 -0.81288 0.00000 0.00001 0.00003 0.00004 -0.81284 D65 -1.79299 0.00000 0.00001 0.00004 0.00005 -1.79294 D66 1.32626 0.00000 0.00001 0.00003 0.00004 1.32630 D67 0.28805 0.00000 0.00001 0.00004 0.00005 0.28810 D68 -2.87588 -0.00000 0.00001 0.00003 0.00004 -2.87585 D69 -0.01256 -0.00000 -0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14014 -0.00000 -0.00000 -0.00000 -0.00000 -3.14015 D71 3.10499 -0.00000 -0.00000 0.00000 -0.00000 3.10499 D72 -0.02260 0.00000 -0.00000 0.00000 0.00000 -0.02260 D73 2.86145 0.00000 0.00000 -0.00002 -0.00001 2.86144 D74 -0.28131 0.00000 0.00001 -0.00002 -0.00001 -0.28132 D75 -0.29481 0.00000 0.00000 -0.00002 -0.00001 -0.29482 D76 2.84561 0.00000 0.00001 -0.00002 -0.00001 2.84560 D77 3.12907 0.00000 0.00000 -0.00000 -0.00000 3.12907 D78 -0.03085 0.00000 0.00000 -0.00000 -0.00000 -0.03086 D79 -0.01135 -0.00000 -0.00000 -0.00000 -0.00000 -0.01136 D80 3.11190 -0.00000 -0.00000 -0.00000 -0.00000 3.11190 D81 -3.13250 -0.00000 -0.00000 -0.00000 -0.00000 -3.13250 D82 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D84 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13931 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01586 -0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D91 0.00631 -0.00000 -0.00000 -0.00000 -0.00000 0.00630 D92 -3.13146 0.00000 -0.00000 0.00000 0.00000 -3.13146 D93 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D94 0.00302 -0.00000 -0.00000 0.00000 0.00000 0.00302 D95 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D96 3.14079 -0.00000 -0.00000 -0.00000 -0.00000 3.14079 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 -0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 -0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.479521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947334 6.664796 2 9 0 -2.011678 10.803065 2.889775 3 9 0 2.350252 9.529790 -0.057536 4 8 0 1.107031 8.410679 4.442003 5 7 0 1.134226 11.170540 5.057580 6 7 0 2.182593 10.901226 5.861208 7 7 0 2.702064 12.555208 4.412921 8 7 0 -0.483031 7.355943 6.490638 9 7 0 3.712657 4.225172 12.039514 10 6 0 3.095526 11.755696 5.439684 11 6 0 1.462550 12.152702 4.199087 12 6 0 -0.086747 10.392888 5.137868 13 6 0 -0.045009 9.172785 4.182602 14 6 0 -1.330226 8.307877 4.366038 15 6 0 -1.303501 7.079296 3.446884 16 6 0 -1.463212 7.860761 5.798668 17 6 0 -2.194713 7.255869 8.035738 18 6 0 -0.875990 7.013144 7.769632 19 6 0 2.938077 4.698448 11.320610 20 6 0 0.107489 6.424506 8.696821 21 6 0 -0.142959 6.372188 10.074304 22 6 0 0.779632 5.804033 10.938441 23 6 0 1.975777 5.285900 10.427742 24 6 0 2.242395 5.340279 9.055400 25 6 0 1.310173 5.907524 8.199311 26 6 0 0.060978 9.664510 2.744028 27 6 0 1.175190 9.353320 1.965695 28 6 0 1.265682 9.842712 0.671715 29 6 0 0.286418 10.641213 0.103402 30 6 0 -0.830069 10.957713 0.870904 31 6 0 -0.920390 10.467522 2.162844 32 1 0 4.075871 11.808409 5.891493 33 1 0 0.775089 12.536824 3.457789 34 1 0 0.974042 7.975492 5.303717 35 1 0 -2.195510 8.928134 4.118694 36 1 0 -2.751233 7.051327 8.938280 37 1 0 -1.057033 6.792815 10.479328 38 1 0 0.584453 5.766662 12.004084 39 1 0 3.171380 4.937477 8.667978 40 1 0 1.505801 5.947143 7.134042 41 1 0 1.965561 8.736563 2.373465 42 1 0 0.399753 11.002901 -0.911417 43 1 0 -1.629392 11.578504 0.483764 44 1 0 -0.934970 11.038162 4.903602 45 1 0 -0.171379 10.052832 6.171525 46 1 0 -0.415533 6.478924 3.655476 47 1 0 -2.191332 6.465059 3.611110 48 1 0 -1.283048 7.385937 2.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828159 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660599 4.226023 4.800403 0.000000 5 N 5.455272 3.838115 5.507740 2.827809 0.000000 6 N 5.987407 5.141104 6.077868 3.061666 1.348118 7 N 7.641802 5.254459 5.409428 4.440956 2.188837 8 N 2.555513 5.213983 7.458665 2.799584 4.384098 9 N 9.343841 12.639399 13.279072 9.057037 10.180071 10 C 7.260238 5.787320 5.977418 4.017289 2.082093 11 C 6.584142 3.950453 5.078043 3.766715 1.345159 12 C 4.072524 2.987896 5.803114 2.416296 1.449815 13 C 4.022198 2.863040 4.882981 1.405450 2.479356 14 C 2.842613 2.978202 5.882771 2.440607 3.840129 15 C 3.723251 3.831232 5.624571 2.928056 5.027437 16 C 1.734138 4.173683 7.184935 2.957887 4.272064 17 C 1.716966 6.252762 9.556596 5.014981 5.939352 18 C 2.539539 6.282220 8.832141 4.118081 5.355384 19 C 8.188733 11.525858 12.375363 8.027990 9.185172 20 C 3.984525 7.575251 9.555708 4.800776 6.068204 21 C 4.696683 8.645359 10.901410 6.118883 7.058533 22 C 6.071702 9.877386 11.715786 7.007532 7.969295 23 C 6.755381 10.156764 11.317769 6.807939 8.010982 24 C 6.293532 9.271143 10.030416 5.656840 7.155595 25 C 4.977563 7.949351 9.076238 4.519337 6.131946 26 C 5.240797 2.369273 3.620454 2.355725 2.961843 27 C 6.417438 3.621024 2.346354 2.650532 3.586603 28 C 7.575736 4.072242 1.343883 4.036206 4.584345 29 C 7.801796 3.615427 2.349590 4.946933 5.053993 30 C 6.868860 2.344345 3.607688 4.795048 4.629471 31 C 5.549004 1.353487 4.062822 3.679077 3.618726 32 H 8.065515 6.861434 6.600062 4.739156 3.123390 33 H 6.732170 3.330859 4.886809 4.254871 2.134255 34 H 4.165831 4.768313 5.749160 0.974487 3.208516 35 H 2.834386 2.249312 6.202164 3.358432 4.122746 36 H 2.452842 7.155899 10.634503 6.078696 6.864731 37 H 4.417751 8.636826 11.407284 6.614374 7.304891 38 H 6.771131 10.732002 12.757816 8.028012 8.818053 39 H 7.120632 9.729174 9.894351 5.846668 7.485722 40 H 4.918509 7.346185 8.078815 3.670844 5.633261 41 H 6.582535 4.511700 2.585916 2.263211 3.717504 42 H 8.834254 4.505995 2.589134 5.989906 6.016351 43 H 7.291724 2.556626 4.508636 5.761144 5.359460 44 H 4.094899 2.295663 6.138467 3.359540 2.079136 45 H 3.531282 3.836591 6.740431 2.705965 2.048108 46 H 4.207394 4.672491 5.544710 2.582345 5.136040 47 H 3.481050 4.401238 6.593750 3.918549 5.940805 48 H 4.619208 3.528287 4.881612 3.307206 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480041 6.441591 0.000000 9 N 9.224005 11.339124 7.628601 0.000000 10 C 1.319563 1.359513 5.767876 10.032317 0.000000 11 C 2.201659 1.320655 5.660865 11.374578 2.088853 12 C 2.435474 3.602588 3.348143 10.005444 3.474939 13 C 3.281377 4.363512 2.969816 10.016486 4.256130 14 C 4.615288 5.856737 2.477467 10.048950 5.712044 15 C 5.708674 6.852984 3.164512 10.350901 6.722455 16 C 4.747656 6.427103 1.301697 8.885678 6.006786 17 C 6.097378 8.073798 2.308074 7.753216 7.414483 18 C 5.302282 7.401652 1.381215 6.860055 6.610098 19 C 8.297607 10.464251 6.488058 1.157923 9.187754 20 C 5.691027 7.916384 2.466483 5.385898 6.925236 21 C 6.608370 8.852974 3.731768 4.830890 7.807025 22 C 7.329937 9.584181 4.877059 3.508247 8.427454 23 C 7.240711 9.463002 5.082481 2.596094 8.245775 24 C 6.413312 8.591805 4.250748 3.508571 7.413420 25 C 5.582553 7.775976 2.869332 4.832122 6.708512 26 C 3.968316 4.256369 4.434243 11.372213 4.565973 27 C 4.311136 4.309564 5.216734 11.585269 4.639796 28 C 5.375129 4.839158 6.565202 12.913996 5.453565 29 C 6.067570 5.298176 7.223699 13.977677 6.132623 30 C 5.829447 5.251079 6.683905 13.809465 6.076251 31 C 4.847112 4.747994 5.348178 12.569036 5.340848 32 H 2.099619 2.152030 6.400548 9.769113 1.080734 33 H 3.229964 2.150778 6.133723 12.302799 3.150000 34 H 3.214236 4.975277 1.978809 8.181435 4.336948 35 H 5.108545 6.101513 3.321217 10.943659 6.142897 36 H 6.973718 8.972738 3.350893 7.706275 8.279846 37 H 6.978628 9.172637 4.068936 5.637102 8.201947 38 H 8.164112 10.401653 5.836388 3.487564 9.233924 39 H 6.664980 8.738169 4.893313 3.488211 7.544252 40 H 5.159563 7.245831 2.520742 5.647925 6.255985 41 H 4.110622 4.391339 4.985261 10.809140 4.449009 42 H 7.004092 6.004903 8.298796 14.987981 6.940489 43 H 6.626223 5.929058 7.431466 14.701848 6.849627 44 H 3.264194 3.971173 4.035055 10.905893 4.128818 45 H 2.521359 4.196576 2.733527 9.136775 3.756062 46 H 5.583213 6.871271 2.968478 9.613191 6.584471 47 H 6.623726 7.853543 3.464628 10.531485 7.699701 48 H 6.029659 6.830777 4.169505 11.308958 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339598 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827203 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956853 2.518805 1.506662 2.483361 17 C 7.216262 4.762568 4.810660 3.914175 4.677929 18 C 6.680765 4.355658 4.268649 3.669758 4.344340 19 C 10.414374 8.933225 8.936982 8.922582 9.254998 20 C 7.407972 5.334036 5.287199 4.936578 5.475535 21 C 8.397034 6.366913 6.524193 6.143354 6.765320 22 C 9.283904 7.446802 7.594069 7.342835 7.879668 23 C 9.285070 7.636629 7.628449 7.536993 7.918479 24 C 8.402443 6.804470 6.607910 6.600029 6.859520 25 C 7.418036 5.607344 5.350925 5.237116 5.548865 26 C 3.205106 2.506558 1.523982 2.531169 3.006516 27 C 3.592653 3.568736 2.536958 3.623769 3.675461 28 C 4.221038 4.698753 3.806972 4.768907 4.683880 29 C 4.521340 5.054381 4.348102 5.121333 5.137506 30 C 4.214368 4.367898 3.843127 4.414492 4.679950 31 C 3.558724 3.090518 2.553832 3.112249 3.643571 32 H 3.132447 4.460834 5.181552 6.618657 7.568241 33 H 1.081515 2.856901 3.537608 4.810535 5.839971 34 H 4.348326 2.645106 1.931029 2.509855 3.072165 35 H 4.877060 2.762445 2.165316 1.092984 2.159909 36 H 8.138793 5.719148 5.868621 4.950110 5.679097 37 H 8.632388 6.514075 6.807144 6.304154 7.042590 38 H 10.122774 8.306467 8.554150 8.274269 8.860759 39 H 8.657399 7.269015 6.957125 7.080307 7.202206 40 H 6.864750 5.126946 4.639049 4.612804 4.771696 41 H 3.905883 3.820643 2.739646 3.875091 3.819101 42 H 5.344982 6.099398 5.431037 6.173128 6.106598 43 H 4.867590 5.044415 4.688193 5.085130 5.397143 44 H 2.736174 1.091211 2.188951 2.810633 4.234438 45 H 3.312053 1.091443 2.178594 2.765426 4.188948 46 H 6.001206 4.198179 2.769845 2.164864 1.091992 47 H 6.785710 4.710426 3.502155 2.169654 1.092017 48 H 5.788066 4.239795 2.812085 2.173146 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024291 2.501934 3.721219 1.401042 22 C 5.973085 4.402299 3.774173 2.455047 2.421079 23 C 6.315448 5.195714 4.263977 1.438170 2.789805 24 C 5.539914 4.939344 3.765103 2.455014 2.421146 25 C 4.155704 3.758858 2.487233 3.722156 1.400442 26 C 3.861022 6.236336 5.758850 10.319749 6.777576 27 C 4.886776 7.252653 6.585548 10.596699 7.417951 28 C 6.136826 8.537852 7.935593 11.944008 8.799311 29 C 6.574814 8.974326 8.560675 12.968172 9.573896 30 C 5.854472 8.179288 7.946960 12.750438 9.092522 31 C 4.506560 6.813920 6.585649 11.490634 7.752121 32 H 6.802498 8.040126 7.144432 9.017840 7.252885 33 H 5.688169 7.593801 7.199242 11.311172 8.077969 34 H 2.489647 4.245327 3.229469 7.127373 3.830095 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601499 2.936579 37 H 4.818097 2.734934 2.724660 4.588577 2.160808 38 H 6.861878 5.068458 4.649429 2.673530 3.405619 39 H 6.185302 5.879593 4.636445 2.673578 3.405806 40 H 3.776267 4.027359 2.685752 4.597609 2.150682 41 H 4.924990 7.180646 6.337445 9.864257 6.984474 42 H 7.639956 10.041070 9.638791 13.993273 10.647318 43 H 6.488254 8.719924 8.630990 13.624763 9.850622 44 H 3.343062 5.069809 4.941496 9.816846 6.063090 45 H 2.571582 3.923286 3.505728 8.053026 4.429407 46 H 2.756878 4.791224 4.174170 8.554009 5.068696 47 H 2.695098 4.494744 4.395887 9.426990 5.581279 48 H 3.437675 5.711751 5.399207 10.229405 6.521051 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038279 9.086702 9.048654 7.955562 6.740589 27 C 8.739233 9.657333 9.422902 8.216285 7.123882 28 C 10.121140 11.043226 10.791146 9.566193 8.494256 29 C 10.854852 11.876011 11.752672 10.586029 9.433961 30 C 10.305422 11.423960 11.461910 10.391418 9.153720 31 C 8.942447 10.082128 10.175733 9.154188 7.887200 32 H 8.052759 8.508197 8.217729 7.430252 6.913433 33 H 9.089764 10.064326 10.129057 9.234527 8.167983 34 H 5.155267 6.041783 5.873075 4.756910 3.574065 35 H 6.798170 8.069723 8.394617 7.545778 6.169711 36 H 2.924871 4.245397 5.261165 5.279936 4.283618 37 H 1.084667 2.135841 3.386945 3.876036 3.403804 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327007 9.130442 8.762338 7.500643 6.509491 42 H 11.934157 12.945721 12.796268 11.610257 10.478411 43 H 11.013340 12.183931 12.307591 11.286236 10.016522 44 H 7.009618 8.170389 8.489823 7.732978 6.498139 45 H 5.364665 6.456021 6.741610 6.029195 4.846699 46 H 6.425500 7.411173 7.280471 6.125379 4.893975 47 H 6.780659 7.934315 8.075994 7.110791 5.798532 48 H 7.825738 8.926591 8.916019 7.805443 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533734 5.463818 6.245575 7.016003 7.070944 33 H 3.044601 3.538520 3.906549 3.883819 3.429591 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742935 4.022164 4.969705 5.021670 4.065926 36 H 7.287388 8.326639 9.605391 10.008480 9.166967 37 H 8.326551 9.166294 10.530249 11.147863 10.474716 38 H 10.060611 10.676251 12.062373 12.863759 12.365095 39 H 8.192229 8.270733 9.572525 10.686794 10.632459 40 H 5.931151 6.198641 7.549489 8.541140 8.353981 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969032 4.034864 45 H 3.457242 4.471194 5.688340 6.113746 5.417496 46 H 3.347500 3.694308 4.800457 5.516758 5.290107 47 H 4.007645 4.731059 5.656813 5.990286 5.435597 48 H 2.667872 3.178212 3.938818 4.281180 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376788 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434430 4.965690 4.924711 0.000000 35 H 2.796605 7.125239 4.720582 3.515376 0.000000 36 H 7.805698 8.861270 8.518298 5.286001 5.201889 37 H 9.093187 8.517695 9.254853 5.684271 6.805393 38 H 11.009661 9.276663 10.904613 7.065807 8.938819 39 H 9.467880 7.465700 9.520417 5.037468 8.088562 40 H 7.143741 6.519481 7.581073 2.783353 5.628351 41 H 3.371838 5.125053 4.127343 3.185705 4.516308 42 H 3.388287 7.774463 4.645832 6.937068 6.028438 43 H 2.134543 7.864249 3.942680 6.556791 4.534056 44 H 2.799571 5.165050 2.694562 3.631029 2.580167 45 H 4.099087 4.604303 3.798734 2.525950 3.094539 46 H 4.288560 7.319556 6.176958 2.624373 3.062927 47 H 4.442126 8.545723 6.759400 3.894345 2.514835 48 H 3.111804 7.776618 5.647052 3.725732 2.483806 36 37 38 39 40 36 H 0.000000 37 H 2.304771 0.000000 38 H 4.709174 2.464214 0.000000 39 H 6.294344 4.960115 4.302248 0.000000 40 H 4.753613 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866749 10.172344 7.450365 5.536726 42 H 11.070691 12.230949 13.937808 11.672022 9.566266 43 H 9.655708 11.096923 13.091844 11.581537 9.261093 44 H 5.955862 7.009036 8.972971 8.261416 6.070478 45 H 4.829039 5.474418 7.277450 6.600998 4.538288 46 H 5.804409 6.861123 8.438397 6.353517 4.009331 47 H 5.388501 6.968965 8.867624 7.527556 5.133038 48 H 6.710698 8.105504 9.918304 8.070970 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484645 5.966337 4.506568 0.000000 45 H 4.552399 7.169163 6.066638 1.778082 0.000000 46 H 3.522797 6.479782 6.126902 4.755449 4.377550 47 H 4.896046 6.910788 6.020249 4.915512 4.848511 48 H 3.518280 5.183745 4.622186 4.442339 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776150 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939230106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000041 -0.000016 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2945 2737. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000233 -0.000002746 -0.000001152 2 9 -0.000001088 -0.000001218 -0.000000427 3 9 0.000001058 0.000002935 0.000000843 4 8 0.000000583 0.000000897 0.000000342 5 7 -0.000002114 0.000000962 0.000000589 6 7 -0.000002066 0.000001677 0.000001178 7 7 -0.000003227 0.000002455 0.000002089 8 7 0.000000535 -0.000001085 -0.000000657 9 7 0.000001101 0.000001244 -0.000000023 10 6 -0.000002108 0.000001909 0.000001570 11 6 -0.000002893 0.000000729 0.000001226 12 6 -0.000001281 -0.000000583 0.000000236 13 6 -0.000000404 0.000000376 0.000000108 14 6 0.000000866 -0.000001096 -0.000000496 15 6 0.000001703 -0.000000907 -0.000000805 16 6 0.000000203 -0.000001713 -0.000000681 17 6 0.000000100 -0.000002660 -0.000001107 18 6 0.000000424 -0.000001445 -0.000000652 19 6 0.000001283 0.000000821 0.000000156 20 6 0.000000649 -0.000000913 -0.000000610 21 6 0.000000306 -0.000001478 -0.000000656 22 6 0.000000268 -0.000000822 -0.000000692 23 6 0.000001055 0.000000081 -0.000000175 24 6 0.000001122 0.000000836 -0.000000070 25 6 0.000001267 0.000000095 -0.000000246 26 6 0.000000229 0.000000373 -0.000000098 27 6 0.000000524 0.000001388 0.000000624 28 6 0.000000390 0.000001811 0.000000826 29 6 0.000000209 0.000001310 0.000000254 30 6 -0.000000458 0.000000046 0.000000305 31 6 -0.000000496 -0.000000250 -0.000000011 32 1 -0.000002707 0.000003017 0.000002055 33 1 -0.000002394 0.000000835 0.000001056 34 1 0.000000563 0.000000543 0.000000006 35 1 0.000000043 -0.000001835 -0.000000696 36 1 0.000000062 -0.000003307 -0.000001359 37 1 -0.000000314 -0.000002230 -0.000000829 38 1 0.000000032 -0.000001305 -0.000000522 39 1 0.000001871 0.000001541 0.000000110 40 1 0.000001562 0.000000581 -0.000000235 41 1 0.000000823 0.000002104 0.000000611 42 1 0.000000121 0.000001505 0.000000611 43 1 -0.000000883 -0.000000456 0.000000030 44 1 -0.000001862 -0.000000949 0.000000104 45 1 -0.000001470 -0.000000532 0.000000243 46 1 0.000002263 -0.000000150 -0.000000730 47 1 0.000002297 -0.000001685 -0.000001381 48 1 0.000002019 -0.000000706 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001259 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 0.000000116 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -4.59D-11 DEPred=-3.48D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.34D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00148 0.00268 0.00343 0.00521 0.00738 Eigenvalues --- 0.00846 0.01033 0.01174 0.01287 0.01629 Eigenvalues --- 0.01721 0.01802 0.01878 0.02099 0.02104 Eigenvalues --- 0.02151 0.02157 0.02184 0.02193 0.02200 Eigenvalues --- 0.02209 0.02212 0.02223 0.02230 0.02234 Eigenvalues --- 0.02243 0.02264 0.02269 0.02283 0.02385 Eigenvalues --- 0.02424 0.02493 0.02739 0.03536 0.04435 Eigenvalues --- 0.04764 0.04988 0.05110 0.05492 0.05584 Eigenvalues --- 0.05662 0.05922 0.06795 0.06927 0.07180 Eigenvalues --- 0.07731 0.08545 0.08645 0.09430 0.12731 Eigenvalues --- 0.15035 0.15469 0.15815 0.15969 0.15982 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16019 0.16028 0.16289 0.17075 0.17617 Eigenvalues --- 0.18936 0.19901 0.20839 0.21973 0.22007 Eigenvalues --- 0.22647 0.22913 0.23137 0.23505 0.23966 Eigenvalues --- 0.24495 0.24622 0.24867 0.24900 0.24995 Eigenvalues --- 0.25024 0.25251 0.25716 0.26002 0.26452 Eigenvalues --- 0.27844 0.29275 0.30113 0.30605 0.31143 Eigenvalues --- 0.33099 0.33820 0.34346 0.34572 0.34615 Eigenvalues --- 0.34685 0.34794 0.34931 0.35373 0.35451 Eigenvalues --- 0.35493 0.35499 0.35543 0.35581 0.35596 Eigenvalues --- 0.35741 0.35813 0.36102 0.36326 0.37055 Eigenvalues --- 0.39024 0.39484 0.39891 0.41986 0.42522 Eigenvalues --- 0.43006 0.43618 0.45737 0.45821 0.46355 Eigenvalues --- 0.46729 0.46959 0.47353 0.47415 0.47669 Eigenvalues --- 0.48039 0.49707 0.49929 0.51013 0.52587 Eigenvalues --- 0.52964 0.53881 0.54170 0.56089 0.60177 Eigenvalues --- 0.65219 0.68315 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.92049303D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43419 0.56581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 -0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 -0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 -0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 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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 0.000020 0.000004 NO Predicted change in Energy=-2.579755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947377 6.664813 2 9 0 -2.011679 10.803058 2.889768 3 9 0 2.350258 9.529788 -0.057534 4 8 0 1.107038 8.410690 4.442009 5 7 0 1.134218 11.170555 5.057571 6 7 0 2.182590 10.901253 5.861197 7 7 0 2.702043 12.555233 4.412903 8 7 0 -0.483030 7.355939 6.490641 9 7 0 3.712641 4.225123 12.039503 10 6 0 3.095515 11.755727 5.439668 11 6 0 1.462532 12.152716 4.199073 12 6 0 -0.086749 10.392894 5.137865 13 6 0 -0.045006 9.172789 4.182603 14 6 0 -1.330219 8.307876 4.366042 15 6 0 -1.303485 7.079288 3.446899 16 6 0 -1.463206 7.860770 5.798675 17 6 0 -2.194703 7.255906 8.035754 18 6 0 -0.875987 7.013155 7.769640 19 6 0 2.938065 4.698410 11.320602 20 6 0 0.107488 6.424504 8.696825 21 6 0 -0.142962 6.372174 10.074307 22 6 0 0.779625 5.804007 10.938440 23 6 0 1.975769 5.285874 10.427739 24 6 0 2.242389 5.340266 9.055398 25 6 0 1.310171 5.907522 8.199312 26 6 0 0.060981 9.664508 2.744027 27 6 0 1.175195 9.353320 1.965697 28 6 0 1.265686 9.842708 0.671715 29 6 0 0.286421 10.641204 0.103398 30 6 0 -0.830069 10.957702 0.870898 31 6 0 -0.920389 10.467515 2.162839 32 1 0 4.075862 11.808450 5.891473 33 1 0 0.775067 12.536830 3.457775 34 1 0 0.974046 7.975495 5.303719 35 1 0 -2.195505 8.928126 4.118691 36 1 0 -2.751221 7.051380 8.938301 37 1 0 -1.057036 6.792800 10.479333 38 1 0 0.584444 5.766626 12.004082 39 1 0 3.171374 4.937465 8.667973 40 1 0 1.505802 5.947151 7.134044 41 1 0 1.965568 8.736568 2.373470 42 1 0 0.399755 11.002889 -0.911422 43 1 0 -1.629394 11.578488 0.483755 44 1 0 -0.934978 11.038161 4.903600 45 1 0 -0.171374 10.052841 6.171524 46 1 0 -0.415519 6.478917 3.655505 47 1 0 -2.191318 6.465051 3.611122 48 1 0 -1.283021 7.385918 2.398726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828146 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660596 4.226024 4.800403 0.000000 5 N 5.455247 3.838111 5.507737 2.827810 0.000000 6 N 5.987388 5.141102 6.077862 3.061668 1.348118 7 N 7.641776 5.254449 5.409425 4.440960 2.188837 8 N 2.555512 5.213990 7.458669 2.799591 4.384116 9 N 9.343841 12.639412 13.279077 9.057044 10.180111 10 C 7.260217 5.787314 5.977411 4.017293 2.082093 11 C 6.584114 3.950444 5.078043 3.766717 1.345158 12 C 4.072499 2.987898 5.803114 2.416295 1.449815 13 C 4.022188 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882772 2.440607 3.840129 15 C 3.723266 3.831240 5.624575 2.928054 5.027438 16 C 1.734138 4.173683 7.184937 2.957890 4.272063 17 C 1.716966 6.252757 9.556596 5.014980 5.939341 18 C 2.539539 6.282223 8.832143 4.118084 5.355391 19 C 8.188734 11.525870 12.375368 8.027996 9.185210 20 C 3.984525 7.575258 9.555711 4.800781 6.068224 21 C 4.696682 8.645371 10.901416 6.118891 7.058561 22 C 6.071702 9.877400 11.715792 7.007540 7.969328 23 C 6.755381 10.156775 11.317773 6.807946 8.011016 24 C 6.293532 9.271148 10.030417 5.656843 7.155622 25 C 4.977563 7.949354 9.076238 4.519340 6.131966 26 C 5.240790 2.369273 3.620454 2.355725 2.961841 27 C 6.417434 3.621024 2.346354 2.650532 3.586602 28 C 7.575733 4.072242 1.343883 4.036207 4.584342 29 C 7.801791 3.615427 2.349589 4.946934 5.053989 30 C 6.868852 2.344345 3.607688 4.795049 4.629467 31 C 5.548994 1.353487 4.062822 3.679078 3.618722 32 H 8.065498 6.861429 6.600053 4.739160 3.123391 33 H 6.732140 3.330849 4.886812 4.254875 2.134255 34 H 4.165827 4.768315 5.749158 0.974487 3.208527 35 H 2.834385 2.249314 6.202162 3.358433 4.122747 36 H 2.452842 7.155891 10.634503 6.078695 6.864715 37 H 4.417750 8.636841 11.407293 6.614383 7.304918 38 H 6.771130 10.732019 12.757824 8.028021 8.818090 39 H 7.120632 9.729177 9.894349 5.846670 7.485748 40 H 4.918510 7.346182 8.078811 3.670843 5.633273 41 H 6.582533 4.511701 2.585917 2.263211 3.717504 42 H 8.834249 4.505995 2.589134 5.989906 6.016347 43 H 7.291714 2.556625 4.508636 5.761145 5.359455 44 H 4.094863 2.295666 6.138470 3.359539 2.079136 45 H 3.531258 3.836597 6.740429 2.705960 2.048108 46 H 4.207403 4.672503 5.544727 2.582347 5.136044 47 H 3.481076 4.401242 6.593752 3.918550 5.940806 48 H 4.619225 3.528301 4.881609 3.307196 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480065 6.441611 0.000000 9 N 9.224058 11.339183 7.628600 0.000000 10 C 1.319563 1.359513 5.767900 10.032382 0.000000 11 C 2.201658 1.320655 5.660881 11.374624 2.088853 12 C 2.435474 3.602588 3.348154 10.005467 3.474939 13 C 3.281379 4.363513 2.969823 10.016496 4.256131 14 C 4.615291 5.856737 2.477465 10.048946 5.712046 15 C 5.708675 6.852985 3.164498 10.350876 6.722456 16 C 4.747660 6.427103 1.301697 8.885677 6.006790 17 C 6.097372 8.073788 2.308074 7.753217 7.414477 18 C 5.302297 7.401663 1.381215 6.860055 6.610113 19 C 8.297657 10.464306 6.488057 1.157923 9.187813 20 C 5.691056 7.916410 2.466482 5.385898 6.925267 21 C 6.608407 8.853009 3.731769 4.830890 7.807065 22 C 7.329981 9.584226 4.877060 3.508247 8.427504 23 C 7.240756 9.463049 5.082480 2.596094 8.245828 24 C 6.413351 8.591844 4.250744 3.508571 7.413466 25 C 5.582584 7.776005 2.869327 4.832122 6.708546 26 C 3.968314 4.256366 4.434248 11.372222 4.565970 27 C 4.311133 4.309563 5.216739 11.585276 4.639792 28 C 5.375123 4.839153 6.565206 12.914003 5.453557 29 C 6.067564 5.298167 7.223703 13.977686 6.132613 30 C 5.829441 5.251069 6.683909 13.809475 6.076242 31 C 4.847109 4.747986 5.348183 12.569047 5.340841 32 H 2.099620 2.152030 6.400575 9.769189 1.080735 33 H 3.229965 2.150778 6.133736 12.302841 3.150000 34 H 3.214252 4.975291 1.978814 8.181442 4.336965 35 H 5.108549 6.101512 3.321218 10.943661 6.142899 36 H 6.973707 8.972721 3.350893 7.706277 8.279834 37 H 6.978663 9.172670 4.068940 5.637102 8.201985 38 H 8.164160 10.401703 5.836390 3.487564 9.233978 39 H 6.665017 8.738209 4.893308 3.488211 7.544297 40 H 5.159584 7.245851 2.520735 5.647925 6.256010 41 H 4.110620 4.391342 4.985265 10.809145 4.449008 42 H 7.004084 6.004893 8.298801 14.987989 6.940478 43 H 6.626217 5.929046 7.431470 14.701859 6.849617 44 H 3.264194 3.971173 4.035061 10.905914 4.128819 45 H 2.521359 4.196575 2.733541 9.136797 3.756062 46 H 5.583216 6.871278 2.968455 9.613154 6.584476 47 H 6.623730 7.853544 3.464615 10.531459 7.699704 48 H 6.029655 6.830773 4.169491 11.308928 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550137 0.000000 14 C 4.755011 2.547396 1.559967 0.000000 15 C 5.827203 3.914052 2.551035 1.534591 0.000000 16 C 5.435024 2.956850 2.518805 1.506661 2.483360 17 C 7.216249 4.762555 4.810656 3.914175 4.677932 18 C 6.680772 4.355660 4.268651 3.669756 4.344332 19 C 10.414416 8.933247 8.936992 8.922579 9.254973 20 C 7.407991 5.334046 5.287204 4.936576 5.475519 21 C 8.397062 6.366930 6.524202 6.143355 6.765305 22 C 9.283940 7.446822 7.594080 7.342835 7.879649 23 C 9.285107 7.636648 7.628457 7.536990 7.918457 24 C 8.402473 6.804484 6.607915 6.600022 6.859495 25 C 7.418057 5.607353 5.350927 5.237110 5.548843 26 C 3.205103 2.506558 1.523983 2.531170 3.006520 27 C 3.592653 3.568735 2.536958 3.623770 3.675464 28 C 4.221035 4.698753 3.806972 4.768908 4.683885 29 C 4.521334 5.054382 4.348103 5.121335 5.137514 30 C 4.214360 4.367899 3.843128 4.414494 4.679958 31 C 3.558717 3.090519 2.553833 3.112251 3.643578 32 H 3.132448 4.460835 5.181554 6.618660 7.568243 33 H 1.081515 2.856903 3.537608 4.810533 5.839972 34 H 4.348337 2.645111 1.931031 2.509851 3.072152 35 H 4.877057 2.762448 2.165316 1.092984 2.159909 36 H 8.138774 5.719130 5.868615 4.950110 5.679103 37 H 8.632415 6.514093 6.807155 6.304158 7.042580 38 H 10.122814 8.306491 8.554162 8.274270 8.860741 39 H 8.657428 7.269026 6.957127 7.080298 7.202179 40 H 6.864763 5.126946 4.639046 4.612794 4.771673 41 H 3.905885 3.820642 2.739646 3.875091 3.819102 42 H 5.344975 6.099398 5.431038 6.173130 6.106607 43 H 4.867580 5.044416 4.688193 5.085132 5.397152 44 H 2.736174 1.091211 2.188950 2.810630 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188947 46 H 6.001212 4.198179 2.769849 2.164863 1.091992 47 H 6.785709 4.710426 3.502155 2.169655 1.092018 48 H 5.788063 4.239795 2.812082 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455015 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400441 26 C 3.861023 6.236334 5.758852 10.319758 6.777581 27 C 4.886777 7.252652 6.585551 10.596705 7.417955 28 C 6.136828 8.537852 7.935595 11.944014 8.799315 29 C 6.574815 8.974324 8.560677 12.968180 9.573900 30 C 5.854472 8.179284 7.946962 12.750447 9.092527 31 C 4.506560 6.813916 6.585651 11.490644 7.752126 32 H 6.802505 8.040124 7.144450 9.017910 7.252921 33 H 5.688166 7.593787 7.199247 11.311209 8.077985 34 H 2.489647 4.245327 3.229472 7.127380 3.830100 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209918 6.601501 2.936580 37 H 4.818100 2.734928 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673531 3.405619 39 H 6.185298 5.879596 4.636444 2.673578 3.405806 40 H 3.776262 4.027363 2.685752 4.597609 2.150682 41 H 4.924992 7.180646 6.337447 9.864262 6.984478 42 H 7.639957 10.041069 9.638793 13.993281 10.647321 43 H 6.488253 8.719919 8.630992 13.624773 9.850627 44 H 3.343053 5.069788 4.941492 9.816865 6.063095 45 H 2.571580 3.923272 3.505730 8.053046 4.429418 46 H 2.756873 4.791221 4.174153 8.553973 5.068670 47 H 2.695101 4.494756 4.395883 9.426966 5.581266 48 H 3.437675 5.711756 5.399199 10.229377 6.521035 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038287 9.086712 9.048662 7.955565 6.740590 27 C 8.739241 9.657340 9.422908 8.216287 7.123882 28 C 10.121147 11.043234 10.791151 9.566194 8.494256 29 C 10.854861 11.876021 11.752679 10.586031 9.433961 30 C 10.305432 11.423970 11.461918 10.391421 9.153720 31 C 8.942457 10.082140 10.175741 9.154192 7.887201 32 H 8.052805 8.508255 8.217791 7.430306 6.913474 33 H 9.089788 10.064357 10.129089 9.234552 8.168001 34 H 5.155275 6.041792 5.873082 4.756913 3.574067 35 H 6.798175 8.069728 8.394618 7.545775 6.169707 36 H 2.924867 4.245394 5.261167 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130449 8.762342 7.500644 6.509492 42 H 11.934165 12.945730 12.796275 11.610258 10.478411 43 H 11.013350 12.183942 12.307600 11.286239 10.016522 44 H 7.009631 8.170406 8.489839 7.732987 6.498143 45 H 5.364683 6.456042 6.741629 6.029207 4.846707 46 H 6.425473 7.411142 7.280437 6.125345 4.893943 47 H 6.780645 7.934297 8.075973 7.110769 5.798513 48 H 7.825724 8.926571 8.915994 7.805414 6.523580 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533731 5.463813 6.245567 7.015992 7.070934 33 H 3.044600 3.538523 3.906550 3.883815 3.429583 34 H 3.199762 3.616802 5.002699 5.884060 5.638997 35 H 2.742934 4.022163 4.969703 5.021670 4.065926 36 H 7.287384 8.326637 9.605389 10.008477 9.166961 37 H 8.326562 9.166304 10.530259 11.147875 10.474729 38 H 10.060623 10.676261 12.062383 12.863771 12.365109 39 H 8.192230 8.270733 9.572524 10.686793 10.632459 40 H 5.931147 6.198637 7.549484 8.541136 8.353976 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471192 5.688338 6.113747 5.417498 46 H 3.347512 3.694322 4.800473 5.516776 5.290124 47 H 4.007646 4.731060 5.656815 5.990289 5.435599 48 H 2.667873 3.178208 3.938818 4.281187 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972120 4.165173 0.000000 34 H 4.434431 4.965708 4.924721 0.000000 35 H 2.796604 7.125242 4.720578 3.515374 0.000000 36 H 7.805692 8.861261 8.518277 5.286000 5.201889 37 H 9.093200 8.517737 9.254878 5.684280 6.805403 38 H 11.009676 9.276725 10.904649 7.065816 8.938825 39 H 9.467881 7.465755 9.520442 5.037468 8.088556 40 H 7.143737 6.519511 7.581082 2.783350 5.628343 41 H 3.371838 5.125051 4.127348 3.185704 4.516306 42 H 3.388287 7.774450 4.645828 6.937067 6.028437 43 H 2.134542 7.864238 3.942670 6.556791 4.534056 44 H 2.799575 5.165051 2.694564 3.631031 2.580167 45 H 4.099090 4.604303 3.798735 2.525953 3.094546 46 H 4.288574 7.319562 6.176966 2.624357 3.062927 47 H 4.442128 8.545728 6.759398 3.894336 2.514833 48 H 3.111814 7.776612 5.647053 3.725713 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709168 2.464214 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866757 10.172352 7.450364 5.536723 42 H 11.070688 12.230960 13.937820 11.672021 9.566261 43 H 9.655701 11.096936 13.091859 11.581537 9.261088 44 H 5.955836 7.009050 8.972991 8.261424 6.070475 45 H 4.829020 5.474439 7.277475 6.601007 4.538287 46 H 5.804409 6.861101 8.438367 6.353481 4.009299 47 H 5.388517 6.968956 8.867606 7.527531 5.133020 48 H 6.710706 8.105497 9.918286 8.070937 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966342 4.506573 0.000000 45 H 4.552396 7.169163 6.066642 1.778083 0.000000 46 H 3.522808 6.479801 6.126918 4.755449 4.377544 47 H 4.896047 6.910791 6.020251 4.915509 4.848512 48 H 3.518270 5.183753 4.622200 4.442343 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935463875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000042 0.000008 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2446 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3614 726. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000087 -0.000002953 -0.000001220 2 9 -0.000001030 -0.000001315 -0.000000307 3 9 0.000000963 0.000002906 0.000000951 4 8 0.000000432 0.000000759 0.000000232 5 7 -0.000001896 0.000000553 0.000000983 6 7 -0.000002297 0.000001532 0.000001033 7 7 -0.000002850 0.000002350 0.000001939 8 7 0.000000671 -0.000000703 -0.000000558 9 7 0.000001355 0.000001232 0.000000202 10 6 -0.000002500 0.000002145 0.000001462 11 6 -0.000002514 0.000001160 0.000001224 12 6 -0.000001390 -0.000000085 0.000000430 13 6 -0.000000137 -0.000000066 0.000000187 14 6 0.000000477 -0.000001041 -0.000000631 15 6 0.000001811 -0.000000918 -0.000000902 16 6 0.000000549 -0.000001655 -0.000000697 17 6 0.000000111 -0.000002637 -0.000001158 18 6 0.000000421 -0.000001556 -0.000000928 19 6 0.000000955 0.000000843 -0.000000119 20 6 0.000000584 -0.000000914 -0.000000565 21 6 0.000000170 -0.000001532 -0.000000454 22 6 0.000000250 -0.000000796 -0.000000447 23 6 0.000001133 0.000000130 -0.000000231 24 6 0.000001362 0.000000720 -0.000000097 25 6 0.000001407 0.000000124 -0.000000319 26 6 0.000000021 0.000000408 0.000000187 27 6 0.000000478 0.000001459 0.000000458 28 6 0.000000699 0.000001812 0.000000535 29 6 -0.000000036 0.000001231 0.000000543 30 6 -0.000000393 0.000000141 0.000000109 31 6 -0.000000467 -0.000000263 0.000000005 32 1 -0.000002834 0.000002943 0.000002014 33 1 -0.000002630 0.000000819 0.000001006 34 1 0.000000529 0.000000633 0.000000011 35 1 0.000000122 -0.000001806 -0.000000746 36 1 0.000000028 -0.000003326 -0.000001368 37 1 -0.000000265 -0.000002295 -0.000000858 38 1 0.000000012 -0.000001302 -0.000000539 39 1 0.000001857 0.000001583 0.000000104 40 1 0.000001536 0.000000551 -0.000000171 41 1 0.000000879 0.000002000 0.000000635 42 1 0.000000148 0.000001516 0.000000588 43 1 -0.000000813 -0.000000448 0.000000060 44 1 -0.000001818 -0.000000954 0.000000182 45 1 -0.000001574 -0.000000554 0.000000153 46 1 0.000002276 -0.000000196 -0.000000740 47 1 0.000002338 -0.000001617 -0.000001329 48 1 0.000001956 -0.000000618 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001257 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 0.000000062 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 19 22 DE= -2.64D-11 DEPred=-2.58D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 8.77D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00157 0.00219 0.00323 0.00381 0.00706 Eigenvalues --- 0.00856 0.01035 0.01244 0.01373 0.01639 Eigenvalues --- 0.01779 0.01837 0.01883 0.02082 0.02100 Eigenvalues --- 0.02150 0.02157 0.02188 0.02189 0.02203 Eigenvalues --- 0.02207 0.02212 0.02222 0.02228 0.02234 Eigenvalues --- 0.02248 0.02267 0.02275 0.02281 0.02374 Eigenvalues --- 0.02430 0.02491 0.02736 0.03563 0.04436 Eigenvalues --- 0.04812 0.05016 0.05107 0.05460 0.05571 Eigenvalues --- 0.05665 0.05921 0.06716 0.06873 0.07219 Eigenvalues --- 0.08257 0.08470 0.08692 0.09427 0.12770 Eigenvalues --- 0.15229 0.15356 0.15858 0.15972 0.15979 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16021 0.16031 0.16247 0.17109 0.17655 Eigenvalues --- 0.18648 0.19613 0.20878 0.22008 0.22021 Eigenvalues --- 0.22574 0.22915 0.23086 0.23539 0.23960 Eigenvalues --- 0.24505 0.24637 0.24847 0.24865 0.25013 Eigenvalues --- 0.25035 0.25242 0.25669 0.25937 0.26319 Eigenvalues --- 0.27810 0.29329 0.30030 0.30543 0.31170 Eigenvalues --- 0.33185 0.33839 0.34208 0.34582 0.34609 Eigenvalues --- 0.34697 0.34780 0.34950 0.35388 0.35434 Eigenvalues --- 0.35492 0.35499 0.35544 0.35579 0.35606 Eigenvalues --- 0.35693 0.35809 0.36099 0.36247 0.37158 Eigenvalues --- 0.38854 0.39378 0.40003 0.41997 0.42535 Eigenvalues --- 0.42950 0.43829 0.45797 0.45935 0.46430 Eigenvalues --- 0.46822 0.46959 0.47425 0.47493 0.47678 Eigenvalues --- 0.48045 0.49531 0.49948 0.51625 0.52553 Eigenvalues --- 0.52814 0.53917 0.54206 0.56093 0.60135 Eigenvalues --- 0.65364 0.68339 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.93017629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73696 0.26304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 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0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.371504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947363 6.664807 2 9 0 -2.011678 10.803062 2.889770 3 9 0 2.350258 9.529787 -0.057533 4 8 0 1.107036 8.410685 4.442007 5 7 0 1.134219 11.170549 5.057575 6 7 0 2.182593 10.901241 5.861196 7 7 0 2.702044 12.555231 4.412912 8 7 0 -0.483032 7.355938 6.490638 9 7 0 3.712648 4.225144 12.039507 10 6 0 3.095519 11.755717 5.439670 11 6 0 1.462533 12.152715 4.199083 12 6 0 -0.086748 10.392890 5.137869 13 6 0 -0.045007 9.172786 4.182603 14 6 0 -1.330222 8.307875 4.366040 15 6 0 -1.303490 7.079289 3.446892 16 6 0 -1.463210 7.860764 5.798672 17 6 0 -2.194707 7.255893 8.035748 18 6 0 -0.875989 7.013149 7.769636 19 6 0 2.938070 4.698426 11.320604 20 6 0 0.107488 6.424503 8.696823 21 6 0 -0.142958 6.372185 10.074306 22 6 0 0.779630 5.804023 10.938440 23 6 0 1.975772 5.285885 10.427739 24 6 0 2.242388 5.340264 9.055397 25 6 0 1.310169 5.907516 8.199309 26 6 0 0.060980 9.664509 2.744028 27 6 0 1.175194 9.353319 1.965698 28 6 0 1.265686 9.842709 0.671717 29 6 0 0.286423 10.641209 0.103402 30 6 0 -0.830066 10.957708 0.870901 31 6 0 -0.920388 10.467519 2.162841 32 1 0 4.075866 11.808436 5.891473 33 1 0 0.775065 12.536835 3.457789 34 1 0 0.974045 7.975491 5.303717 35 1 0 -2.195508 8.928127 4.118691 36 1 0 -2.751225 7.051363 8.938294 37 1 0 -1.057030 6.792817 10.479331 38 1 0 0.584453 5.766652 12.004083 39 1 0 3.171370 4.937458 8.667973 40 1 0 1.505795 5.947136 7.134040 41 1 0 1.965565 8.736564 2.373470 42 1 0 0.399759 11.002896 -0.911418 43 1 0 -1.629389 11.578497 0.483759 44 1 0 -0.934976 11.038158 4.903606 45 1 0 -0.171374 10.052834 6.171527 46 1 0 -0.415523 6.478918 3.655493 47 1 0 -2.191322 6.465051 3.611115 48 1 0 -1.283029 7.385924 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828151 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660597 4.226025 4.800401 0.000000 5 N 5.455255 3.838111 5.507738 2.827811 0.000000 6 N 5.987396 5.141102 6.077857 3.061665 1.348118 7 N 7.641783 5.254449 5.409431 4.440964 2.188837 8 N 2.555513 5.213989 7.458666 2.799589 4.384111 9 N 9.343840 12.639406 13.279070 9.057040 10.180094 10 C 7.260225 5.787314 5.977408 4.017292 2.082093 11 C 6.584120 3.950444 5.078049 3.766721 1.345158 12 C 4.072505 2.987900 5.803115 2.416295 1.449815 13 C 4.022190 2.863042 4.882980 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723263 3.831240 5.624572 2.928054 5.027438 16 C 1.734138 4.173685 7.184936 2.957890 4.272065 17 C 1.716966 6.252759 9.556594 5.014980 5.939343 18 C 2.539539 6.282223 8.832140 4.118083 5.355388 19 C 8.188733 11.525865 12.375362 8.027992 9.185194 20 C 3.984525 7.575256 9.555707 4.800778 6.068216 21 C 4.696682 8.645365 10.901409 6.118885 7.058545 22 C 6.071702 9.877393 11.715785 7.007533 7.969310 23 C 6.755380 10.156770 11.317768 6.807941 8.011001 24 C 6.293532 9.271148 10.030415 5.656843 7.155615 25 C 4.977563 7.949355 9.076237 4.519340 6.131963 26 C 5.240792 2.369274 3.620454 2.355725 2.961841 27 C 6.417434 3.621024 2.346354 2.650531 3.586602 28 C 7.575734 4.072242 1.343883 4.036205 4.584342 29 C 7.801793 3.615427 2.349590 4.946932 5.053988 30 C 6.868855 2.344345 3.607688 4.795048 4.629466 31 C 5.548998 1.353488 4.062822 3.679077 3.618722 32 H 8.065506 6.861428 6.600048 4.739159 3.123391 33 H 6.732145 3.330849 4.886824 4.254880 2.134255 34 H 4.165829 4.768316 5.749156 0.974487 3.208525 35 H 2.834385 2.249316 6.202163 3.358433 4.122747 36 H 2.452842 7.155895 10.634502 6.078695 6.864718 37 H 4.417750 8.636832 11.407283 6.614375 7.304899 38 H 6.771130 10.732010 12.757815 8.028013 8.818068 39 H 7.120632 9.729179 9.894350 5.846671 7.485744 40 H 4.918510 7.346188 8.078814 3.670848 5.633278 41 H 6.582532 4.511701 2.585917 2.263209 3.717504 42 H 8.834252 4.505995 2.589134 5.989905 6.016346 43 H 7.291718 2.556625 4.508636 5.761144 5.359454 44 H 4.094870 2.295668 6.138472 3.359539 2.079136 45 H 3.531265 3.836599 6.740429 2.705961 2.048108 46 H 4.207402 4.672500 5.544718 2.582346 5.136042 47 H 3.481071 4.401244 6.593749 3.918550 5.940806 48 H 4.619222 3.528299 4.881609 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480059 6.441607 0.000000 9 N 9.224037 11.339163 7.628600 0.000000 10 C 1.319563 1.359513 5.767895 10.032359 0.000000 11 C 2.201658 1.320655 5.660877 11.374606 2.088853 12 C 2.435474 3.602588 3.348149 10.005454 3.474939 13 C 3.281377 4.363515 2.969820 10.016490 4.256131 14 C 4.615291 5.856739 2.477465 10.048946 5.712046 15 C 5.708674 6.852987 3.164502 10.350884 6.722456 16 C 4.747661 6.427106 1.301697 8.885677 6.006792 17 C 6.097376 8.073790 2.308074 7.753216 7.414481 18 C 5.302294 7.401660 1.381215 6.860055 6.610110 19 C 8.297638 10.464287 6.488057 1.157923 9.187793 20 C 5.691047 7.916402 2.466482 5.385898 6.925259 21 C 6.608390 8.852992 3.731768 4.830890 7.807048 22 C 7.329962 9.584205 4.877058 3.508247 8.427483 23 C 7.240740 9.463034 5.082480 2.596094 8.245811 24 C 6.413342 8.591838 4.250746 3.508571 7.413457 25 C 5.582579 7.776004 2.869330 4.832121 6.708542 26 C 3.968310 4.256368 4.434246 11.372215 4.565967 27 C 4.311128 4.309567 5.216735 11.585270 4.639790 28 C 5.375119 4.839157 6.565203 12.913996 5.453554 29 C 6.067559 5.298168 7.223701 13.977679 6.132610 30 C 5.829438 5.251069 6.683908 13.809468 6.076239 31 C 4.847106 4.747986 5.348181 12.569041 5.340839 32 H 2.099620 2.152030 6.400570 9.769164 1.080735 33 H 3.229964 2.150778 6.133733 12.302824 3.150000 34 H 3.214247 4.975292 1.978813 8.181437 4.336962 35 H 5.108549 6.101513 3.321218 10.943659 6.142899 36 H 6.973712 8.972725 3.350894 7.706275 8.279839 37 H 6.978644 9.172649 4.068937 5.637101 8.201965 38 H 8.164136 10.401677 5.836389 3.487564 9.233952 39 H 6.665011 8.738207 4.893310 3.488211 7.544292 40 H 5.159588 7.245859 2.520739 5.647924 6.256015 41 H 4.110615 4.391348 4.985261 10.809138 4.449006 42 H 7.004080 6.004894 8.298799 14.987982 6.940474 43 H 6.626214 5.929044 7.431469 14.701852 6.849614 44 H 3.264195 3.971172 4.035056 10.905900 4.128819 45 H 2.521361 4.196575 2.733535 9.136782 3.756063 46 H 5.583213 6.871279 2.968462 9.613167 6.584474 47 H 6.623728 7.853546 3.464619 10.531468 7.699704 48 H 6.029655 6.830777 4.169495 11.308939 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956851 2.518805 1.506661 2.483360 17 C 7.216251 4.762556 4.810656 3.914175 4.677933 18 C 6.680769 4.355657 4.268649 3.669756 4.344335 19 C 10.414400 8.933234 8.936985 8.922579 9.254982 20 C 7.407984 5.334039 5.287201 4.936576 5.475525 21 C 8.397046 6.366917 6.524195 6.143353 6.765311 22 C 9.283921 7.446807 7.594072 7.342833 7.879657 23 C 9.285093 7.636637 7.628452 7.536990 7.918465 24 C 8.402467 6.804478 6.607913 6.600024 6.859503 25 C 7.418056 5.607350 5.350927 5.237112 5.548850 26 C 3.205106 2.506559 1.523983 2.531170 3.006519 27 C 3.592658 3.568736 2.536957 3.623769 3.675462 28 C 4.221041 4.698754 3.806972 4.768907 4.683883 29 C 4.521337 5.054382 4.348103 5.121335 5.137512 30 C 4.214361 4.367900 3.843128 4.414495 4.679956 31 C 3.558718 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181552 6.618660 7.568242 33 H 1.081515 2.856902 3.537612 4.810535 5.839975 34 H 4.348338 2.645109 1.931030 2.509853 3.072156 35 H 4.877058 2.762448 2.165317 1.092984 2.159909 36 H 8.138777 5.719132 5.868616 4.950110 5.679103 37 H 8.632394 6.514076 6.807145 6.304155 7.042585 38 H 10.122790 8.306473 8.554152 8.274268 8.860749 39 H 8.657427 7.269024 6.957128 7.080302 7.202187 40 H 6.864770 5.126951 4.639051 4.612799 4.771679 41 H 3.905892 3.820642 2.739645 3.875089 3.819099 42 H 5.344978 6.099399 5.431038 6.173129 6.106604 43 H 4.867580 5.044417 4.688193 5.085132 5.397151 44 H 2.736172 1.091211 2.188950 2.810630 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001213 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710427 3.502156 2.169655 1.092017 48 H 5.788067 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024290 2.501933 3.721219 1.401042 22 C 5.973084 4.402298 3.774173 2.455047 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939345 3.765102 2.455014 2.421146 25 C 4.155703 3.758860 2.487233 3.722156 1.400442 26 C 3.861023 6.236334 5.758850 10.319752 6.777578 27 C 4.886776 7.252651 6.585548 10.596699 7.417951 28 C 6.136827 8.537851 7.935593 11.944008 8.799311 29 C 6.574815 8.974324 8.560676 12.968174 9.573897 30 C 5.854473 8.179285 7.946961 12.750441 9.092524 31 C 4.506561 6.813917 6.585650 11.490638 7.752123 32 H 6.802506 8.040128 7.144448 9.017888 7.252913 33 H 5.688167 7.593787 7.199243 11.311194 8.077978 34 H 2.489649 4.245327 3.229471 7.127376 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818098 2.734931 2.724660 4.588577 2.160808 38 H 6.861877 5.068457 4.649429 2.673530 3.405619 39 H 6.185300 5.879595 4.636445 2.673578 3.405806 40 H 3.776265 4.027362 2.685752 4.597609 2.150682 41 H 4.924990 7.180644 6.337444 9.864255 6.984473 42 H 7.639957 10.041069 9.638792 13.993275 10.647318 43 H 6.488255 8.719921 8.630991 13.624767 9.850624 44 H 3.343054 5.069790 4.941488 9.816851 6.063088 45 H 2.571581 3.923274 3.505726 8.053032 4.429409 46 H 2.756875 4.791224 4.174159 8.553986 5.068679 47 H 2.695100 4.494755 4.395885 9.426975 5.581271 48 H 3.437675 5.711756 5.399202 10.229387 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038280 9.086704 9.048657 7.955564 6.740591 27 C 8.739234 9.657333 9.422902 8.216285 7.123882 28 C 10.121141 11.043226 10.791146 9.566193 8.494255 29 C 10.854854 11.876013 11.752674 10.586030 9.433961 30 C 10.305425 11.423963 11.461913 10.391420 9.153721 31 C 8.942451 10.082132 10.175736 9.154191 7.887202 32 H 8.052788 8.508233 8.217773 7.430296 6.913469 33 H 9.089772 10.064339 10.129076 9.234548 8.168000 34 H 5.155269 6.041786 5.873078 4.756912 3.574067 35 H 6.798172 8.069725 8.394617 7.545776 6.169709 36 H 2.924869 4.245395 5.261166 5.279938 4.283620 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327006 9.130441 8.762336 7.500642 6.509490 42 H 11.934159 12.945722 12.796270 11.610257 10.478411 43 H 11.013344 12.183935 12.307595 11.286238 10.016523 44 H 7.009617 8.170390 8.489827 7.732982 6.498140 45 H 5.364668 6.456026 6.741616 6.029201 4.846703 46 H 6.425484 7.411154 7.280449 6.125356 4.893953 47 H 6.780653 7.934306 8.075981 7.110776 5.798518 48 H 7.825730 8.926579 8.916003 7.805424 6.523589 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463810 6.245562 7.015987 7.070930 33 H 3.044606 3.538532 3.906561 3.883823 3.429588 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021671 4.065927 36 H 7.287384 8.326636 9.605389 10.008478 9.166963 37 H 8.326552 9.166294 10.530249 11.147865 10.474720 38 H 10.060613 10.676251 12.062373 12.863761 12.365099 39 H 8.192231 8.270734 9.572524 10.686794 10.632461 40 H 5.931152 6.198641 7.549488 8.541140 8.353981 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990339 4.917408 4.969039 4.034871 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347508 3.694315 4.800466 5.516769 5.290119 47 H 4.007647 4.731058 5.656814 5.990289 5.435600 48 H 2.667874 3.178209 3.938818 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965704 4.924723 0.000000 35 H 2.796606 7.125242 4.720579 3.515376 0.000000 36 H 7.805694 8.861267 8.518278 5.286000 5.201889 37 H 9.093190 8.517717 9.254857 5.684273 6.805397 38 H 11.009666 9.276698 10.904626 7.065809 8.938821 39 H 9.467882 7.465749 9.520442 5.037470 8.088559 40 H 7.143742 6.519516 7.581090 2.783356 5.628347 41 H 3.371838 5.125048 4.127359 3.185701 4.516306 42 H 3.388287 7.774445 4.645836 6.937066 6.028438 43 H 2.134542 7.864234 3.942672 6.556791 4.534057 44 H 2.799577 5.165051 2.694561 3.631030 2.580168 45 H 4.099091 4.604304 3.798734 2.525951 3.094547 46 H 4.288570 7.319559 6.176968 2.624362 3.062927 47 H 4.442130 8.545727 6.759402 3.894339 2.514834 48 H 3.111812 7.776613 5.647058 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304764 0.000000 38 H 4.709171 2.464214 0.000000 39 H 6.294347 4.960115 4.302248 0.000000 40 H 4.753617 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866748 10.172343 7.450365 5.536725 42 H 11.070689 12.230951 13.937810 11.672022 9.566265 43 H 9.655704 11.096927 13.091849 11.581539 9.261093 44 H 5.955839 7.009032 8.972972 8.261421 6.070479 45 H 4.829023 5.474420 7.277455 6.601004 4.538291 46 H 5.804411 6.861110 8.438379 6.353492 4.009308 47 H 5.388515 6.968963 8.867615 7.527537 5.133022 48 H 6.710705 8.105500 9.918293 8.070948 5.680750 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966344 4.506575 0.000000 45 H 4.552396 7.169164 6.066643 1.778082 0.000000 46 H 3.522801 6.479794 6.126913 4.755448 4.377546 47 H 4.896044 6.910791 6.020253 4.915510 4.848513 48 H 3.518272 5.183751 4.622197 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937067315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000019 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2098 288. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000044 -0.000002960 -0.000001240 2 9 -0.000000957 -0.000001321 -0.000000252 3 9 0.000001086 0.000002905 0.000000874 4 8 0.000000482 0.000000737 0.000000268 5 7 -0.000001860 0.000000720 0.000000785 6 7 -0.000002099 0.000001429 0.000001219 7 7 -0.000002804 0.000002039 0.000001630 8 7 0.000000522 -0.000000985 -0.000000532 9 7 0.000001228 0.000001249 0.000000105 10 6 -0.000002695 0.000002328 0.000001721 11 6 -0.000002699 0.000001279 0.000001354 12 6 -0.000001430 -0.000000408 0.000000272 13 6 -0.000000217 0.000000118 0.000000043 14 6 0.000000573 -0.000001157 -0.000000645 15 6 0.000001878 -0.000000819 -0.000000851 16 6 0.000000568 -0.000001485 -0.000000711 17 6 0.000000165 -0.000002635 -0.000001125 18 6 0.000000485 -0.000001479 -0.000000767 19 6 0.000001318 0.000000680 0.000000170 20 6 0.000000647 -0.000000938 -0.000000585 21 6 0.000000199 -0.000001458 -0.000000703 22 6 0.000000256 -0.000000903 -0.000000472 23 6 0.000000919 0.000000215 -0.000000270 24 6 0.000001399 0.000000779 -0.000000132 25 6 0.000001128 0.000000223 -0.000000266 26 6 -0.000000046 0.000000405 0.000000168 27 6 0.000000581 0.000001485 0.000000423 28 6 0.000000437 0.000001873 0.000000710 29 6 0.000000095 0.000001193 0.000000431 30 6 -0.000000395 0.000000092 0.000000139 31 6 -0.000000518 -0.000000269 0.000000073 32 1 -0.000002818 0.000002950 0.000002009 33 1 -0.000002572 0.000000819 0.000001029 34 1 0.000000481 0.000000596 0.000000072 35 1 0.000000107 -0.000001740 -0.000000774 36 1 0.000000032 -0.000003316 -0.000001383 37 1 -0.000000296 -0.000002323 -0.000000868 38 1 0.000000035 -0.000001348 -0.000000535 39 1 0.000001864 0.000001593 0.000000142 40 1 0.000001548 0.000000602 -0.000000186 41 1 0.000000863 0.000002054 0.000000594 42 1 0.000000123 0.000001512 0.000000605 43 1 -0.000000816 -0.000000461 0.000000042 44 1 -0.000001873 -0.000000877 0.000000084 45 1 -0.000001489 -0.000000545 0.000000196 46 1 0.000002273 -0.000000199 -0.000000728 47 1 0.000002283 -0.000001630 -0.000001321 48 1 0.000001965 -0.000000619 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001256 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 0.000000057 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= 3.05D-11 DEPred=-5.37D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 3.58D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00145 0.00197 0.00314 0.00370 0.00700 Eigenvalues --- 0.00940 0.01023 0.01215 0.01485 0.01650 Eigenvalues --- 0.01737 0.01803 0.01884 0.02094 0.02100 Eigenvalues --- 0.02150 0.02158 0.02188 0.02189 0.02202 Eigenvalues --- 0.02207 0.02213 0.02222 0.02233 0.02242 Eigenvalues --- 0.02251 0.02268 0.02280 0.02290 0.02364 Eigenvalues --- 0.02456 0.02494 0.02735 0.03567 0.04455 Eigenvalues --- 0.04841 0.05047 0.05184 0.05453 0.05558 Eigenvalues --- 0.05666 0.05934 0.06708 0.06906 0.07181 Eigenvalues --- 0.08184 0.08478 0.08675 0.09428 0.12732 Eigenvalues --- 0.15308 0.15599 0.15858 0.15961 0.15977 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16016 0.16032 0.16288 0.17232 0.17739 Eigenvalues --- 0.18576 0.19542 0.21177 0.22003 0.22199 Eigenvalues --- 0.22663 0.22902 0.23118 0.23543 0.23966 Eigenvalues --- 0.24480 0.24631 0.24861 0.24931 0.24998 Eigenvalues --- 0.25029 0.25230 0.25512 0.25946 0.26808 Eigenvalues --- 0.27776 0.29307 0.30148 0.30434 0.31077 Eigenvalues --- 0.33177 0.33718 0.34141 0.34553 0.34611 Eigenvalues --- 0.34710 0.34756 0.34946 0.35388 0.35439 Eigenvalues --- 0.35487 0.35502 0.35543 0.35567 0.35609 Eigenvalues --- 0.35699 0.35793 0.36092 0.36208 0.36980 Eigenvalues --- 0.38825 0.39352 0.39997 0.42017 0.42540 Eigenvalues --- 0.43002 0.43749 0.45804 0.46003 0.46346 Eigenvalues --- 0.46727 0.46955 0.47442 0.47467 0.47672 Eigenvalues --- 0.48052 0.49573 0.50003 0.51498 0.52445 Eigenvalues --- 0.53000 0.53881 0.54169 0.56119 0.60161 Eigenvalues --- 0.65190 0.67973 1.29889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-8.72624670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45220584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73976 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13741 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00001 0.00001 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.274972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947372 6.664811 2 9 0 -2.011677 10.803064 2.889785 3 9 0 2.350231 9.529785 -0.057558 4 8 0 1.107032 8.410673 4.441994 5 7 0 1.134249 11.170533 5.057554 6 7 0 2.182605 10.901236 5.861200 7 7 0 2.702084 12.555208 4.412906 8 7 0 -0.483030 7.355948 6.490648 9 7 0 3.712643 4.225143 12.039519 10 6 0 3.095535 11.755715 5.439689 11 6 0 1.462576 12.152692 4.199059 12 6 0 -0.086733 10.392892 5.137853 13 6 0 -0.045006 9.172785 4.182595 14 6 0 -1.330223 8.307880 4.366044 15 6 0 -1.303502 7.079293 3.446902 16 6 0 -1.463204 7.860775 5.798679 17 6 0 -2.194707 7.255903 8.035753 18 6 0 -0.875988 7.013158 7.769645 19 6 0 2.938068 4.698426 11.320615 20 6 0 0.107487 6.424509 8.696831 21 6 0 -0.142996 6.372111 10.074304 22 6 0 0.779591 5.803946 10.938438 23 6 0 1.975771 5.285885 10.427748 24 6 0 2.242423 5.340344 9.055418 25 6 0 1.310203 5.907597 8.199330 26 6 0 0.060973 9.664503 2.744020 27 6 0 1.175181 9.353313 1.965680 28 6 0 1.265664 9.842706 0.671701 29 6 0 0.286397 10.641207 0.103393 30 6 0 -0.830085 10.957708 0.870903 31 6 0 -0.920397 10.467517 2.162844 32 1 0 4.075874 11.808442 5.891510 33 1 0 0.775126 12.536793 3.457740 34 1 0 0.974045 7.975492 5.303711 35 1 0 -2.195508 8.928135 4.118698 36 1 0 -2.751228 7.051378 8.938299 37 1 0 -1.057100 6.792679 10.479323 38 1 0 0.584383 5.766512 12.004073 39 1 0 3.171434 4.937598 8.668000 40 1 0 1.505861 5.947276 7.134068 41 1 0 1.965556 8.736557 2.373444 42 1 0 0.399724 11.002895 -0.911427 43 1 0 -1.629409 11.578499 0.483767 44 1 0 -0.934949 11.038174 4.903580 45 1 0 -0.171361 10.052849 6.171514 46 1 0 -0.415546 6.478908 3.655508 47 1 0 -2.191345 6.465068 3.611120 48 1 0 -1.283032 7.385926 2.398729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828138 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660597 4.226019 4.800409 0.000000 5 N 5.455266 3.838112 5.507725 2.827805 0.000000 6 N 5.987396 5.141104 6.077884 3.061683 1.348117 7 N 7.641794 5.254470 5.409439 4.440969 2.188836 8 N 2.555511 5.213979 7.458681 2.799593 4.384108 9 N 9.343844 12.639404 13.279107 9.057056 10.180098 10 C 7.260227 5.787328 5.977454 4.017317 2.082092 11 C 6.584136 3.950460 5.078027 3.766714 1.345157 12 C 4.072517 2.987885 5.803106 2.416296 1.449817 13 C 4.022193 2.863034 4.882981 1.405452 2.479354 14 C 2.842610 2.978198 5.882776 2.440604 3.840129 15 C 3.723253 3.831235 5.624582 2.928047 5.027433 16 C 1.734137 4.173673 7.184942 2.957887 4.272063 17 C 1.716966 6.252747 9.556605 5.014986 5.939356 18 C 2.539539 6.282214 8.832157 4.118091 5.355395 19 C 8.188737 11.525862 12.375396 8.028008 9.185199 20 C 3.984525 7.575248 9.555730 4.800789 6.068222 21 C 4.696681 8.645381 10.901454 6.118923 7.058611 22 C 6.071701 9.877407 11.715832 7.007569 7.969368 23 C 6.755383 10.156766 11.317798 6.807955 8.011006 24 C 6.293536 9.271122 10.030422 5.656829 7.155562 25 C 4.977566 7.949324 9.076238 4.519319 6.131901 26 C 5.240790 2.369271 3.620454 2.355726 2.961839 27 C 6.417436 3.621024 2.346354 2.650536 3.586593 28 C 7.575731 4.072241 1.343884 4.036210 4.584332 29 C 7.801787 3.615428 2.349590 4.946937 5.053983 30 C 6.868846 2.344346 3.607687 4.795049 4.629465 31 C 5.548989 1.353487 4.062823 3.679076 3.618721 32 H 8.065504 6.861444 6.600116 4.739193 3.123390 33 H 6.732167 3.330865 4.886755 4.254854 2.134254 34 H 4.165829 4.768306 5.749167 0.974487 3.208512 35 H 2.834381 2.249306 6.202163 3.358431 4.122751 36 H 2.452840 7.155879 10.634511 6.078701 6.864732 37 H 4.417746 8.636869 11.407345 6.614432 7.305012 38 H 6.771129 10.732038 12.757876 8.028062 8.818159 39 H 7.120636 9.729137 9.894338 5.846635 7.485648 40 H 4.918515 7.346134 8.078788 3.670784 5.633153 41 H 6.582540 4.511700 2.585915 2.263220 3.717493 42 H 8.834244 4.505996 2.589135 5.989909 6.016341 43 H 7.291707 2.556629 4.508635 5.761145 5.359456 44 H 4.094899 2.295646 6.138447 3.359540 2.079136 45 H 3.531278 3.836578 6.740427 2.705969 2.048107 46 H 4.207385 4.672504 5.544748 2.582348 5.136043 47 H 3.481061 4.401228 6.593755 3.918549 5.940803 48 H 4.619215 3.528299 4.881606 3.307181 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480053 6.441604 0.000000 9 N 9.224037 11.339155 7.628603 0.000000 10 C 1.319563 1.359513 5.767892 10.032352 0.000000 11 C 2.201658 1.320656 5.660876 11.374606 2.088853 12 C 2.435475 3.602591 3.348154 10.005468 3.474941 13 C 3.281389 4.363523 2.969826 10.016504 4.256149 14 C 4.615295 5.856748 2.477468 10.048953 5.712058 15 C 5.708680 6.852995 3.164506 10.350892 6.722473 16 C 4.747656 6.427106 1.301697 8.885680 6.006790 17 C 6.097376 8.073799 2.308073 7.753221 7.414480 18 C 5.302292 7.401663 1.381215 6.860058 6.610108 19 C 8.297638 10.464281 6.488060 1.157923 9.187787 20 C 5.691046 7.916402 2.466482 5.385901 6.925255 21 C 6.608452 8.853056 3.731776 4.830890 7.807107 22 C 7.330017 9.584262 4.877065 3.508247 8.427537 23 C 7.240739 9.463029 5.082482 2.596094 8.245805 24 C 6.413277 8.591767 4.250741 3.508573 7.413385 25 C 5.582506 7.775929 2.869321 4.832124 6.708466 26 C 3.968330 4.256387 4.434251 11.372231 4.566001 27 C 4.311154 4.309580 5.216748 11.585295 4.639830 28 C 5.375144 4.839172 6.565214 12.914024 5.453598 29 C 6.067583 5.298193 7.223708 13.977702 6.132653 30 C 5.829456 5.251096 6.683910 13.809482 6.076274 31 C 4.847120 4.748010 5.348181 12.569050 5.340868 32 H 2.099621 2.152028 6.400568 9.769154 1.080734 33 H 3.229964 2.150779 6.133729 12.302823 3.150000 34 H 3.214248 4.975284 1.978818 8.181451 4.336968 35 H 5.108553 6.101526 3.321220 10.943665 6.142911 36 H 6.973711 8.972733 3.350893 7.706283 8.279837 37 H 6.978753 9.172766 4.068951 5.637100 8.202074 38 H 8.164226 10.401772 5.836398 3.487562 9.234044 39 H 6.664900 8.738083 4.893300 3.488214 7.544168 40 H 5.159447 7.245719 2.520720 5.647927 6.255872 41 H 4.110643 4.391352 4.985280 10.809171 4.449047 42 H 7.004104 6.004920 8.298806 14.988007 6.940519 43 H 6.626230 5.929075 7.431469 14.701863 6.849647 44 H 3.264189 3.971166 4.035072 10.905922 4.128810 45 H 2.521351 4.196569 2.733543 9.136801 3.756052 46 H 5.583230 6.871295 2.968463 9.613171 6.584503 47 H 6.623736 7.853554 3.464633 10.531489 7.699721 48 H 6.029656 6.830779 4.169496 11.308941 6.893064 11 12 13 14 15 11 C 0.000000 12 C 2.525587 0.000000 13 C 3.339599 1.550136 0.000000 14 C 4.755018 2.547397 1.559967 0.000000 15 C 5.827205 3.914049 2.551032 1.534589 0.000000 16 C 5.435027 2.956853 2.518806 1.506661 2.483359 17 C 7.216266 4.762572 4.810664 3.914174 4.677926 18 C 6.680777 4.355670 4.268659 3.669759 4.344335 19 C 10.414400 8.933248 8.937000 8.922585 9.254988 20 C 7.407989 5.334052 5.287211 4.936579 5.475526 21 C 8.397111 6.366977 6.524233 6.143365 6.765304 22 C 9.283979 7.446861 7.594107 7.342844 7.879651 23 C 9.285094 7.636651 7.628464 7.536996 7.918469 24 C 8.402408 6.804449 6.607900 6.600022 6.859517 25 C 7.417992 5.607312 5.350907 5.237107 5.548865 26 C 3.205108 2.506552 1.523980 2.531169 3.006518 27 C 3.592646 3.568729 2.536958 3.623773 3.675467 28 C 4.221027 4.698743 3.806970 4.768909 4.683888 29 C 4.521334 5.054371 4.348100 5.121335 5.137515 30 C 4.214369 4.367888 3.843124 4.414492 4.679957 31 C 3.558728 3.090508 2.553827 3.112247 3.643575 32 H 3.132447 4.460838 5.181576 6.618675 7.568266 33 H 1.081515 2.856902 3.537595 4.810532 5.839959 34 H 4.348324 2.645106 1.931030 2.509851 3.072155 35 H 4.877069 2.762448 2.165316 1.092984 2.159908 36 H 8.138793 5.719147 5.868622 4.950108 5.679096 37 H 8.632510 6.514174 6.807204 6.304174 7.042571 38 H 10.122883 8.306550 8.554201 8.274283 8.860738 39 H 8.657322 7.268964 6.957094 7.080293 7.202207 40 H 6.864644 5.126864 4.638997 4.612784 4.771706 41 H 3.905872 3.820640 2.739650 3.875097 3.819107 42 H 5.344975 6.099387 5.431035 6.173129 6.106608 43 H 4.867593 5.044405 4.688189 5.085129 5.397151 44 H 2.736170 1.091211 2.188948 2.810639 4.234440 45 H 3.312049 1.091443 2.178595 2.765429 4.188948 46 H 6.001218 4.198182 2.769854 2.164864 1.091991 47 H 6.785711 4.710425 3.502154 2.169653 1.092018 48 H 5.788058 4.239785 2.812072 2.173144 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224407 1.367025 0.000000 19 C 7.737147 6.608811 5.702140 0.000000 20 C 3.595722 2.535416 1.474247 4.227978 0.000000 21 C 4.715935 3.024283 2.501933 3.721219 1.401042 22 C 5.973090 4.402295 3.774173 2.455047 2.421079 23 C 6.315449 5.195718 4.263978 1.438171 2.789807 24 C 5.539910 4.939352 3.765104 2.455016 2.421146 25 C 4.155698 3.758867 2.487233 3.722158 1.400440 26 C 3.861022 6.236337 5.758857 10.319767 6.777587 27 C 4.886780 7.252659 6.585562 10.596724 7.417968 28 C 6.136829 8.537856 7.935604 11.944033 8.799327 29 C 6.574814 8.974325 8.560683 12.968195 9.573908 30 C 5.854469 8.179281 7.946963 12.750454 9.092529 31 C 4.506555 6.813912 6.585650 11.490646 7.752125 32 H 6.802505 8.040123 7.144444 9.017878 7.252906 33 H 5.688168 7.593808 7.199253 11.311195 8.077984 34 H 2.489646 4.245333 3.229479 7.127390 3.830109 35 H 2.120816 4.259071 4.328705 9.803656 5.703616 36 H 3.488745 1.079877 2.209918 6.601508 2.936584 37 H 4.818110 2.734915 2.724660 4.588577 2.160808 38 H 6.861886 5.068450 4.649429 2.673529 3.405619 39 H 6.185293 5.879604 4.636444 2.673580 3.405805 40 H 3.776254 4.027374 2.685752 4.597610 2.150680 41 H 4.925000 7.180660 6.337465 9.864287 6.984498 42 H 7.639956 10.041068 9.638799 13.993298 10.647330 43 H 6.488249 8.719914 8.630990 13.624776 9.850626 44 H 3.343070 5.069820 4.941514 9.816874 6.063112 45 H 2.571585 3.923293 3.505744 8.053052 4.429428 46 H 2.756869 4.791209 4.174153 8.553988 5.068674 47 H 2.695106 4.494753 4.395895 9.426994 5.581284 48 H 3.437674 5.711751 5.399201 10.229389 6.521039 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400013 0.000000 24 C 2.791577 2.429109 1.399057 0.000000 25 C 2.417249 2.791954 2.407354 1.386974 0.000000 26 C 8.038315 9.086738 9.048670 7.955553 6.740573 27 C 8.739275 9.657374 9.422924 8.216282 7.123874 28 C 10.121180 11.043266 10.791169 9.566192 8.494249 29 C 10.854889 11.876048 11.752692 10.586025 9.433951 30 C 10.305453 11.423991 11.461923 10.391408 9.153704 31 C 8.942477 10.082158 10.175743 9.154174 7.887180 32 H 8.052845 8.508286 8.217763 7.430218 6.913388 33 H 9.089838 10.064397 10.129078 9.234491 8.167939 34 H 5.155304 6.041818 5.873090 4.756899 3.574045 35 H 6.798184 8.069735 8.394621 7.545772 6.169702 36 H 2.924856 4.245389 5.261173 5.279953 4.283636 37 H 1.084667 2.135840 3.386944 3.876034 3.403802 38 H 2.149382 1.084014 2.156794 3.409587 3.875925 39 H 3.875689 3.409745 2.155836 1.084139 2.150519 40 H 3.397675 3.875724 3.392135 2.145338 1.083807 41 H 8.327055 9.130490 8.762366 7.500646 6.509489 42 H 11.934194 12.945758 12.796289 11.610254 10.478403 43 H 11.013368 12.183960 12.307602 11.286224 10.016504 44 H 7.009687 8.170453 8.489850 7.732963 6.498115 45 H 5.364737 6.456086 6.741635 6.029175 4.846667 46 H 6.425467 7.411140 7.280449 6.125370 4.893968 47 H 6.780642 7.934301 8.075998 7.110814 5.798558 48 H 7.825723 8.926573 8.916003 7.805430 6.523595 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403651 1.386389 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382241 1.391322 0.000000 31 C 1.394878 2.381548 2.718963 2.393294 1.384758 32 H 5.533769 5.463864 6.245623 7.016043 7.070974 33 H 3.044579 3.538479 3.906500 3.883780 3.429568 34 H 3.199762 3.616807 5.002704 5.884064 5.638997 35 H 2.742933 4.022164 4.969701 5.021667 4.065921 36 H 7.287386 8.326644 9.605393 10.008476 9.166956 37 H 8.326607 9.166354 10.530306 11.147918 10.474767 38 H 10.060660 10.676306 12.062427 12.863811 12.365141 39 H 8.192200 8.270711 9.572505 10.686772 10.632432 40 H 5.931105 6.198602 7.549454 8.541105 8.353939 41 H 2.150778 1.082290 2.146938 3.405935 3.873854 42 H 3.907472 3.405907 2.145270 1.083292 2.165911 43 H 3.410207 3.874693 3.380790 2.166452 1.083593 44 H 2.746367 3.990321 4.917381 4.969010 4.034842 45 H 3.457240 4.471192 5.688334 6.113738 5.417487 46 H 3.347521 3.694338 4.800490 5.516790 5.290134 47 H 4.007640 4.731060 5.656813 5.990283 5.435589 48 H 2.667862 3.178200 3.938812 4.281183 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376813 0.000000 33 H 2.972113 4.165173 0.000000 34 H 4.434428 4.965718 4.924698 0.000000 35 H 2.796599 7.125255 4.720586 3.515374 0.000000 36 H 7.805686 8.861258 8.518302 5.286008 5.201884 37 H 9.093237 8.517824 9.254973 5.684326 6.805417 38 H 11.009705 9.276791 10.904719 7.065853 8.938837 39 H 9.467848 7.465615 9.520340 5.037436 8.088548 40 H 7.143695 6.519369 7.580969 2.783288 5.628331 41 H 3.371839 5.125105 4.127301 3.185715 4.516311 42 H 3.388287 7.774505 4.645793 6.937071 6.028433 43 H 2.134544 7.864274 3.942668 6.556790 4.534050 44 H 2.799552 5.165042 2.694562 3.631031 2.580177 45 H 4.099078 4.604293 3.798735 2.525955 3.094544 46 H 4.288581 7.319596 6.176956 2.624367 3.062927 47 H 4.442118 8.545750 6.759387 3.894347 2.514826 48 H 3.111809 7.776634 5.647030 3.725709 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304724 0.000000 38 H 4.709156 2.464213 0.000000 39 H 6.294367 4.960113 4.302245 0.000000 40 H 4.753640 4.298163 4.959712 2.479220 0.000000 41 H 8.257433 8.866814 10.172405 7.450347 5.536692 42 H 11.070686 12.231003 13.937860 11.672002 9.566233 43 H 9.655693 11.096970 13.091887 11.581508 9.261052 44 H 5.955869 7.009141 8.973059 8.261372 6.070409 45 H 4.829041 5.474528 7.277539 6.600948 4.538205 46 H 5.804396 6.861086 8.438359 6.353514 4.009341 47 H 5.388512 6.968935 8.867598 7.527590 5.133089 48 H 6.710700 8.105491 9.918285 8.070956 5.680763 41 42 43 44 45 41 H 0.000000 42 H 4.287014 0.000000 43 H 4.956943 2.528886 0.000000 44 H 4.484635 5.966314 4.506548 0.000000 45 H 4.552403 7.169154 6.066628 1.778086 0.000000 46 H 3.522828 6.479816 6.126927 4.755457 4.377552 47 H 4.896053 6.910784 6.020239 4.915514 4.848517 48 H 3.518262 5.183750 4.622199 4.442337 4.752073 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359061 0.0722500 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932145353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000058 -0.000008 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2884 1494. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000323 -0.000002797 -0.000000939 2 9 -0.000001607 -0.000001064 -0.000000580 3 9 0.000000472 0.000002970 0.000001325 4 8 0.000000627 0.000001414 0.000000305 5 7 -0.000003733 0.000000520 0.000001641 6 7 -0.000002166 0.000002476 0.000002367 7 7 -0.000003792 0.000003441 0.000003001 8 7 0.000001317 -0.000000690 -0.000000910 9 7 0.000001578 0.000001070 0.000000408 10 6 -0.000001489 0.000000852 -0.000000249 11 6 -0.000001806 0.000000200 -0.000000093 12 6 0.000000279 0.000000911 0.000000073 13 6 -0.000000362 -0.000001623 0.000001226 14 6 0.000000975 0.000000081 -0.000000564 15 6 0.000000872 -0.000001684 -0.000001314 16 6 -0.000000176 -0.000001896 -0.000000330 17 6 0.000000067 -0.000002657 -0.000001095 18 6 0.000000247 -0.000001311 -0.000001351 19 6 0.000000400 0.000001180 -0.000000781 20 6 -0.000000036 -0.000000693 -0.000000269 21 6 0.000000066 -0.000001571 0.000000086 22 6 -0.000000518 -0.000000395 -0.000000303 23 6 0.000001683 -0.000000193 0.000000483 24 6 0.000000984 0.000001017 -0.000001344 25 6 0.000002817 -0.000000480 -0.000000507 26 6 0.000000843 0.000000395 -0.000000436 27 6 0.000000030 0.000001257 0.000001122 28 6 0.000001418 0.000001930 -0.000000711 29 6 -0.000000244 0.000001217 0.000000957 30 6 -0.000000602 0.000000159 0.000000363 31 6 -0.000000207 -0.000000046 -0.000001174 32 1 -0.000002813 0.000002820 0.000002248 33 1 -0.000002573 0.000001241 0.000001314 34 1 0.000000524 0.000000582 -0.000000174 35 1 0.000000234 -0.000002094 -0.000000527 36 1 -0.000000004 -0.000003423 -0.000001332 37 1 -0.000000154 -0.000002280 -0.000000740 38 1 -0.000000121 -0.000001225 -0.000000428 39 1 0.000002073 0.000001473 0.000000021 40 1 0.000001636 0.000000464 -0.000000088 41 1 0.000000840 0.000001946 0.000000849 42 1 0.000000284 0.000001493 0.000000537 43 1 -0.000000911 -0.000000434 0.000000173 44 1 -0.000001852 -0.000001403 0.000000755 45 1 -0.000001951 -0.000000729 0.000000025 46 1 0.000002494 -0.000000155 -0.000000665 47 1 0.000002687 -0.000001495 -0.000001371 48 1 0.000001996 -0.000000770 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003792 RMS 0.000001395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001715 RMS 0.000000360 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 7.59D-11 DEPred=-4.27D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.80D-04 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00164 0.00259 0.00342 0.00356 0.00696 Eigenvalues --- 0.00913 0.01005 0.01242 0.01363 0.01637 Eigenvalues --- 0.01763 0.01807 0.01893 0.02096 0.02103 Eigenvalues --- 0.02151 0.02160 0.02184 0.02195 0.02202 Eigenvalues --- 0.02208 0.02212 0.02220 0.02234 0.02245 Eigenvalues --- 0.02262 0.02265 0.02272 0.02282 0.02328 Eigenvalues --- 0.02486 0.02487 0.02737 0.03530 0.04449 Eigenvalues --- 0.04739 0.05005 0.05119 0.05486 0.05546 Eigenvalues --- 0.05661 0.05907 0.06666 0.06947 0.07217 Eigenvalues --- 0.07991 0.08472 0.08628 0.09427 0.12652 Eigenvalues --- 0.14694 0.15487 0.15929 0.15975 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16015 Eigenvalues --- 0.16019 0.16045 0.16334 0.17410 0.17644 Eigenvalues --- 0.18965 0.19420 0.20855 0.21945 0.22015 Eigenvalues --- 0.22621 0.22896 0.23103 0.23536 0.23995 Eigenvalues --- 0.24518 0.24625 0.24873 0.24946 0.24990 Eigenvalues --- 0.25069 0.25208 0.25417 0.25944 0.26934 Eigenvalues --- 0.27939 0.29354 0.30155 0.30541 0.31198 Eigenvalues --- 0.33162 0.33979 0.34335 0.34523 0.34621 Eigenvalues --- 0.34719 0.34765 0.34946 0.35378 0.35447 Eigenvalues --- 0.35488 0.35509 0.35531 0.35560 0.35625 Eigenvalues --- 0.35686 0.35800 0.36113 0.36334 0.37053 Eigenvalues --- 0.38547 0.39355 0.39961 0.42007 0.42549 Eigenvalues --- 0.43050 0.43836 0.45807 0.45924 0.46482 Eigenvalues --- 0.46744 0.46962 0.47437 0.47514 0.47744 Eigenvalues --- 0.48055 0.49863 0.50027 0.51752 0.52331 Eigenvalues --- 0.52961 0.53952 0.54163 0.56032 0.60150 Eigenvalues --- 0.64994 0.67593 1.29618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.32140090D-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= 1.64180305D-03 Quartic linear search produced a step of -0.70193. Iteration 1 RMS(Cart)= 0.00001607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73976 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00001 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06356 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06362 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64383 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 0.00000 2.25562 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95441 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94483 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90239 0.00000 0.00000 0.00000 0.00001 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00001 1.91822 A20 1.90423 -0.00000 -0.00000 -0.00000 -0.00001 1.90422 A21 1.91254 -0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93154 0.00000 0.00000 0.00000 0.00001 1.93155 A23 1.86730 -0.00000 -0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A59 2.10162 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.10286 0.00000 0.00000 -0.00000 0.00000 2.10286 A63 2.10472 -0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A67 2.12954 0.00000 0.00000 0.00000 0.00001 2.12955 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 -0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 -0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 0.00000 0.00000 -0.00000 0.00000 2.12324 A78 2.07885 -0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 -0.00000 0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 -0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 0.00000 0.00001 0.00000 0.00001 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 0.00000 -3.11258 D5 1.23656 -0.00000 0.00001 -0.00000 0.00000 1.23656 D6 -0.88328 0.00000 0.00001 -0.00000 0.00000 -0.88328 D7 -2.98145 0.00000 0.00001 -0.00000 0.00000 -2.98145 D8 0.00623 -0.00000 -0.00000 -0.00000 -0.00001 0.00622 D9 3.08473 -0.00000 -0.00002 -0.00001 -0.00003 3.08469 D10 -0.00746 -0.00000 -0.00001 -0.00000 -0.00001 -0.00747 D11 -3.14039 0.00000 0.00001 0.00001 0.00002 -3.14037 D12 -3.07920 -0.00000 0.00002 0.00001 0.00002 -3.07918 D13 0.07106 0.00000 0.00003 0.00002 0.00005 0.07111 D14 -1.57220 0.00000 0.00002 -0.00001 0.00001 -1.57219 D15 2.57280 0.00000 0.00002 -0.00002 -0.00000 2.57280 D16 0.52015 0.00000 0.00002 -0.00002 0.00000 0.52015 D17 1.49266 0.00000 -0.00000 -0.00002 -0.00003 1.49263 D18 -0.64553 -0.00000 -0.00001 -0.00003 -0.00004 -0.64556 D19 -2.69818 -0.00000 -0.00001 -0.00003 -0.00003 -2.69822 D20 -0.00320 0.00000 0.00001 0.00001 0.00002 -0.00318 D21 3.13164 -0.00000 -0.00000 -0.00000 -0.00000 3.13164 D22 -0.00107 -0.00000 -0.00001 -0.00001 -0.00002 -0.00109 D23 -3.13579 -0.00000 -0.00000 0.00000 -0.00000 -3.13579 D24 0.00506 0.00000 0.00001 0.00001 0.00002 0.00507 D25 3.13754 0.00000 -0.00000 -0.00000 -0.00001 3.13754 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00669 D27 -3.12765 -0.00000 -0.00001 0.00000 -0.00001 -3.12766 D28 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0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11089 -0.00000 -0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13741 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 -0.00000 -0.00000 -0.00001 -3.13056 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.239620D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947396 6.664824 2 9 0 -2.011684 10.803059 2.889759 3 9 0 2.350251 9.529767 -0.057536 4 8 0 1.107029 8.410688 4.442007 5 7 0 1.134228 11.170546 5.057571 6 7 0 2.182585 10.901246 5.861216 7 7 0 2.702078 12.555199 4.412904 8 7 0 -0.483035 7.355948 6.490643 9 7 0 3.712652 4.225132 12.039496 10 6 0 3.095526 11.755701 5.439684 11 6 0 1.462566 12.152691 4.199062 12 6 0 -0.086747 10.392900 5.137863 13 6 0 -0.045012 9.172791 4.182602 14 6 0 -1.330230 8.307884 4.366045 15 6 0 -1.303507 7.079295 3.446901 16 6 0 -1.463211 7.860780 5.798680 17 6 0 -2.194701 7.255924 8.035763 18 6 0 -0.875987 7.013166 7.769644 19 6 0 2.938075 4.698417 11.320595 20 6 0 0.107490 6.424513 8.696826 21 6 0 -0.142993 6.372106 10.074300 22 6 0 0.779597 5.803940 10.938430 23 6 0 1.975777 5.285882 10.427735 24 6 0 2.242429 5.340348 9.055403 25 6 0 1.310208 5.907605 8.199320 26 6 0 0.060974 9.664506 2.744024 27 6 0 1.175187 9.353311 1.965695 28 6 0 1.265680 9.842694 0.671711 29 6 0 0.286416 10.641190 0.103392 30 6 0 -0.830073 10.957695 0.870890 31 6 0 -0.920394 10.467513 2.162833 32 1 0 4.075867 11.808420 5.891504 33 1 0 0.775113 12.536801 3.457750 34 1 0 0.974041 7.975503 5.303722 35 1 0 -2.195515 8.928138 4.118699 36 1 0 -2.751219 7.051407 8.938312 37 1 0 -1.057096 6.792669 10.479324 38 1 0 0.584389 5.766500 12.004065 39 1 0 3.171440 4.937604 8.667983 40 1 0 1.505865 5.947289 7.134059 41 1 0 1.965558 8.736558 2.373471 42 1 0 0.399752 11.002872 -0.911430 43 1 0 -1.629395 11.578482 0.483744 44 1 0 -0.934971 11.038174 4.903598 45 1 0 -0.171377 10.052847 6.171521 46 1 0 -0.415544 6.478918 3.655502 47 1 0 -2.191343 6.465065 3.611127 48 1 0 -1.283047 7.385928 2.398728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828150 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660594 4.226025 4.800399 0.000000 5 N 5.455244 3.838127 5.507739 2.827804 0.000000 6 N 5.987371 5.141118 6.077886 3.061675 1.348117 7 N 7.641774 5.254476 5.409422 4.440945 2.188838 8 N 2.555513 5.213992 7.458663 2.799587 4.384107 9 N 9.343843 12.639416 13.279062 9.057041 10.180095 10 C 7.260204 5.787335 5.977428 4.017287 2.082092 11 C 6.584118 3.950468 5.078025 3.766698 1.345159 12 C 4.072498 2.987906 5.803114 2.416295 1.449815 13 C 4.022187 2.863043 4.882980 1.405450 2.479356 14 C 2.842613 2.978205 5.882773 2.440608 3.840130 15 C 3.723267 3.831232 5.624575 2.928059 5.027439 16 C 1.734138 4.173685 7.184935 2.957887 4.272059 17 C 1.716966 6.252761 9.556592 5.014976 5.939332 18 C 2.539540 6.282228 8.832138 4.118081 5.355383 19 C 8.188736 11.525874 12.375353 8.027993 9.185195 20 C 3.984526 7.575263 9.555702 4.800777 6.068213 21 C 4.696681 8.645402 10.901431 6.118913 7.058604 22 C 6.071701 9.877426 11.715802 7.007558 7.969362 23 C 6.755384 10.156779 11.317760 6.807942 8.011001 24 C 6.293538 9.271130 10.030380 5.656814 7.155556 25 C 4.977570 7.949332 9.076201 4.519304 6.131893 26 C 5.240791 2.369273 3.620454 2.355724 2.961846 27 C 6.417434 3.621024 2.346354 2.650529 3.586602 28 C 7.575734 4.072242 1.343882 4.036204 4.584346 29 C 7.801793 3.615427 2.349590 4.946931 5.053997 30 C 6.868856 2.344345 3.607688 4.795048 4.629479 31 C 5.548998 1.353488 4.062822 3.679077 3.618734 32 H 8.065478 6.861450 6.600082 4.739158 3.123390 33 H 6.732152 3.330873 4.886773 4.254849 2.134255 34 H 4.165826 4.768317 5.749155 0.974487 3.208513 35 H 2.834382 2.249315 6.202168 3.358433 4.122749 36 H 2.452839 7.155893 10.634498 6.078691 6.864704 37 H 4.417746 8.636895 11.407328 6.614425 7.305007 38 H 6.771127 10.732060 12.757848 8.028052 8.818153 39 H 7.120640 9.729142 9.894291 5.846621 7.485645 40 H 4.918521 7.346138 8.078749 3.670770 5.633146 41 H 6.582531 4.511700 2.585917 2.263207 3.717499 42 H 8.834253 4.505995 2.589135 5.989903 6.016355 43 H 7.291720 2.556626 4.508636 5.761144 5.359469 44 H 4.094868 2.295679 6.138471 3.359540 2.079138 45 H 3.531251 3.836601 6.740428 2.705961 2.048107 46 H 4.207404 4.672497 5.544723 2.582354 5.136046 47 H 3.481079 4.401233 6.593753 3.918555 5.940807 48 H 4.619225 3.528287 4.881612 3.307201 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258992 0.000000 8 N 4.480049 6.441595 0.000000 9 N 9.224031 11.339144 7.628602 0.000000 10 C 1.319563 1.359513 5.767880 10.032339 0.000000 11 C 2.201659 1.320655 5.660870 11.374599 2.088853 12 C 2.435472 3.602589 3.348154 10.005466 3.474938 13 C 3.281386 4.363511 2.969821 10.016494 4.256133 14 C 4.615293 5.856738 2.477466 10.048949 5.712046 15 C 5.708683 6.852984 3.164503 10.350884 6.722459 16 C 4.747649 6.427097 1.301697 8.885679 6.006778 17 C 6.097348 8.073776 2.308073 7.753220 7.414454 18 C 5.302276 7.401648 1.381215 6.860056 6.610089 19 C 8.297631 10.464269 6.488058 1.157924 9.187773 20 C 5.691032 7.916388 2.466483 5.385899 6.925237 21 C 6.608441 8.853048 3.731778 4.830889 7.807097 22 C 7.330007 9.584254 4.877066 3.508247 8.427526 23 C 7.240730 9.463016 5.082481 2.596093 8.245790 24 C 6.413267 8.591749 4.250740 3.508572 7.413363 25 C 5.582492 7.775908 2.869320 4.832122 6.708441 26 C 3.968330 4.256371 4.434246 11.372218 4.565982 27 C 4.311153 4.309560 5.216734 11.585267 4.639804 28 C 5.375147 4.839157 6.565202 12.913993 5.453577 29 C 6.067588 5.298182 7.223700 13.977678 6.132638 30 C 5.829464 5.251092 6.683909 13.809472 6.076267 31 C 4.847128 4.748005 5.348183 12.569046 5.340862 32 H 2.099619 2.152030 6.400551 9.769135 1.080734 33 H 3.229964 2.150779 6.133728 12.302819 3.150000 34 H 3.214242 4.975267 1.978813 8.181438 4.336944 35 H 5.108549 6.101519 3.321218 10.943661 6.142901 36 H 6.973679 8.972708 3.350894 7.706283 8.279807 37 H 6.978743 9.172764 4.068956 5.637099 8.202069 38 H 8.164217 10.401768 5.836400 3.487564 9.234037 39 H 6.664893 8.738063 4.893299 3.488213 7.544145 40 H 5.159435 7.245694 2.520719 5.647924 6.255844 41 H 4.110638 4.391328 4.985258 10.809133 4.449013 42 H 7.004110 6.004910 8.298798 14.987980 6.940504 43 H 6.626239 5.929074 7.431472 14.701858 6.849645 44 H 3.264189 3.971179 4.035064 10.905914 4.128818 45 H 2.521350 4.196575 2.733538 9.136798 3.756056 46 H 5.583228 6.871274 2.968461 9.613163 6.584479 47 H 6.623734 7.853544 3.464622 10.531470 7.699704 48 H 6.029667 6.830774 4.169495 11.308936 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525586 0.000000 13 C 3.339592 1.550139 0.000000 14 C 4.755012 2.547399 1.559968 0.000000 15 C 5.827200 3.914055 2.551037 1.534591 0.000000 16 C 5.435021 2.956850 2.518803 1.506661 2.483362 17 C 7.216246 4.762553 4.810654 3.914174 4.677935 18 C 6.680765 4.355660 4.268650 3.669757 4.344336 19 C 10.414393 8.933245 8.936990 8.922580 9.254980 20 C 7.407979 5.334046 5.287203 4.936577 5.475525 21 C 8.397107 6.366974 6.524227 6.143365 6.765303 22 C 9.283975 7.446858 7.594100 7.342843 7.879649 23 C 9.285086 7.636647 7.628455 7.536992 7.918464 24 C 8.402396 6.804444 6.607889 6.600018 6.859511 25 C 7.417977 5.607306 5.350896 5.237103 5.548861 26 C 3.205099 2.506560 1.523983 2.531171 3.006519 27 C 3.592637 3.568735 2.536957 3.623771 3.675465 28 C 4.221025 4.698755 3.806972 4.768909 4.683885 29 C 4.521335 5.054384 4.348102 5.121335 5.137510 30 C 4.214373 4.367904 3.843129 4.414495 4.679953 31 C 3.558730 3.090524 2.553834 3.112251 3.643573 32 H 3.132447 4.460833 5.181557 6.618660 7.568247 33 H 1.081515 2.856903 3.537596 4.810531 5.839962 34 H 4.348314 2.645107 1.931030 2.509856 3.072165 35 H 4.877065 2.762448 2.165317 1.092983 2.159909 36 H 8.138770 5.719126 5.868612 4.950108 5.679106 37 H 8.632510 6.514173 6.807202 6.304177 7.042573 38 H 10.122881 8.306548 8.554195 8.274282 8.860736 39 H 8.657308 7.268960 6.957084 7.080288 7.202200 40 H 6.864627 5.126857 4.638985 4.612780 4.771702 41 H 3.905861 3.820640 2.739644 3.875091 3.819105 42 H 5.344977 6.099400 5.431038 6.173131 6.106603 43 H 4.867599 5.044421 4.688194 5.085133 5.397146 44 H 2.736184 1.091211 2.188953 2.810636 4.234443 45 H 3.312056 1.091443 2.178592 2.765425 4.188947 46 H 6.001205 4.198184 2.769851 2.164864 1.091992 47 H 6.785707 4.710428 3.502156 2.169655 1.092017 48 H 5.788058 4.239796 2.812083 2.173146 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737145 6.608809 5.702138 0.000000 20 C 3.595722 2.535417 1.474248 4.227976 0.000000 21 C 4.715936 3.024281 2.501934 3.721218 1.401043 22 C 5.973091 4.402294 3.774174 2.455047 2.421079 23 C 6.315448 5.195718 4.263978 1.438170 2.789806 24 C 5.539909 4.939355 3.765104 2.455014 2.421147 25 C 4.155698 3.758871 2.487235 3.722156 1.400442 26 C 3.861022 6.236332 5.758851 10.319754 6.777579 27 C 4.886775 7.252648 6.585547 10.596697 7.417949 28 C 6.136827 8.537849 7.935592 11.944004 8.799309 29 C 6.574814 8.974323 8.560676 12.968173 9.573897 30 C 5.854474 8.179286 7.946964 12.750445 9.092527 31 C 4.506561 6.813917 6.585653 11.490643 7.752127 32 H 6.802489 8.040093 7.144420 9.017857 7.252883 33 H 5.688165 7.593791 7.199244 11.311190 8.077977 34 H 2.489648 4.245323 3.229469 7.127376 3.830097 35 H 2.120815 4.259071 4.328703 9.803652 5.703615 36 H 3.488744 1.079877 2.209919 6.601507 2.936585 37 H 4.818113 2.734912 2.724662 4.588575 2.160809 38 H 6.861886 5.068447 4.649429 2.673531 3.405619 39 H 6.185293 5.879608 4.636446 2.673579 3.405806 40 H 3.776255 4.027380 2.685755 4.597607 2.150683 41 H 4.924988 7.180640 6.337440 9.864249 6.984468 42 H 7.639957 10.041068 9.638792 13.993272 10.647318 43 H 6.488256 8.719923 8.630995 13.624772 9.850629 44 H 3.343058 5.069791 4.941497 9.816865 6.063099 45 H 2.571575 3.923266 3.505729 8.053048 4.429418 46 H 2.756875 4.791223 4.174158 8.553981 5.068676 47 H 2.695104 4.494760 4.395889 9.426976 5.581274 48 H 3.437676 5.711757 5.399203 10.229384 6.521039 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400015 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038311 9.086731 9.048659 7.955538 6.740560 27 C 8.739259 9.657355 9.422900 8.216254 7.123848 28 C 10.121167 11.043248 10.791143 9.566161 8.494222 29 C 10.854883 11.876038 11.752673 10.586001 9.433930 30 C 10.305458 11.423992 11.461917 10.391396 9.153693 31 C 8.942484 10.082162 10.175741 9.154168 7.887175 32 H 8.052830 8.508269 8.217741 7.430189 6.913357 33 H 9.089836 10.064394 10.129073 9.234483 8.167929 34 H 5.155295 6.041807 5.873078 4.756886 3.574031 35 H 6.798185 8.069736 8.394619 7.545768 6.169698 36 H 2.924852 4.245386 5.261174 5.279958 4.283641 37 H 1.084667 2.135838 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156797 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392134 2.145336 1.083807 41 H 8.327028 9.130459 8.762331 7.500608 6.509453 42 H 11.934187 12.945747 12.796268 11.610228 10.478379 43 H 11.013378 12.183967 12.307600 11.286216 10.016498 44 H 7.009677 8.170443 8.489840 7.732953 6.498103 45 H 5.364731 6.456081 6.741630 6.029169 4.846658 46 H 6.425470 7.411140 7.280445 6.125365 4.893966 47 H 6.780633 7.934289 8.075983 7.110799 5.798546 48 H 7.825724 8.926572 8.916001 7.805427 6.523594 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432430 1.385475 0.000000 30 C 2.444368 2.791722 2.382243 1.391322 0.000000 31 C 1.394879 2.381548 2.718964 2.393293 1.384757 32 H 5.533747 5.463833 6.245595 7.016024 7.070964 33 H 3.044582 3.538488 3.906517 3.883797 3.429583 34 H 3.199762 3.616799 5.002697 5.884059 5.638998 35 H 2.742938 4.022167 4.969709 5.021675 4.065931 36 H 7.287381 8.326633 9.605387 10.008476 9.166962 37 H 8.326607 9.166344 10.530300 11.147919 10.474778 38 H 10.060655 10.676288 12.062411 12.863803 12.365145 39 H 8.192184 8.270680 9.572470 10.686743 10.632415 40 H 5.931089 6.198574 7.549424 8.541080 8.353925 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746385 3.990339 4.917408 4.969040 4.034875 45 H 3.457243 4.471192 5.688339 6.113747 5.417501 46 H 3.347511 3.694321 4.800470 5.516769 5.290117 47 H 4.007646 4.731061 5.656815 5.990286 5.435594 48 H 2.667871 3.178211 3.938819 4.281181 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376805 0.000000 33 H 2.972122 4.165173 0.000000 34 H 4.434431 4.965689 4.924696 0.000000 35 H 2.796609 7.125243 4.720586 3.515377 0.000000 36 H 7.805692 8.861225 8.518282 5.285997 5.201884 37 H 9.093250 8.517814 9.254974 5.684318 6.805422 38 H 11.009712 9.276779 10.904718 7.065842 8.938838 39 H 9.467839 7.465583 9.520331 5.037424 8.088544 40 H 7.143686 6.519333 7.580957 2.783276 5.628327 41 H 3.371838 5.125065 4.127307 3.185699 4.516309 42 H 3.388286 7.774485 4.645811 6.937065 6.028443 43 H 2.134543 7.864270 3.942682 6.556792 4.534062 44 H 2.799583 5.165048 2.694578 3.631030 2.580172 45 H 4.099092 4.604294 3.798740 2.525948 3.094540 46 H 4.288569 7.319567 6.176950 2.624374 3.062927 47 H 4.442123 8.545729 6.759392 3.894349 2.514831 48 H 3.111804 7.776623 5.647038 3.725725 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304716 0.000000 38 H 4.709151 2.464210 0.000000 39 H 6.294373 4.960115 4.302249 0.000000 40 H 4.753648 4.298166 4.959714 2.479219 0.000000 41 H 8.257413 8.866792 10.172375 7.450308 5.536654 42 H 11.070687 12.231005 13.937851 11.671969 9.566206 43 H 9.655704 11.096988 13.091897 11.581495 9.261041 44 H 5.955836 7.009133 8.973050 8.261365 6.070398 45 H 4.829012 5.474525 7.277536 6.600943 4.538196 46 H 5.804413 6.861091 8.438360 6.353508 4.009339 47 H 5.388521 6.968929 8.867587 7.527574 5.133078 48 H 6.710707 8.105494 9.918284 8.070954 5.680763 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484646 5.966346 4.506581 0.000000 45 H 4.552394 7.169165 6.066645 1.778081 0.000000 46 H 3.522810 6.479794 6.126911 4.755456 4.377548 47 H 4.896050 6.910788 6.020245 4.915514 4.848511 48 H 3.518277 5.183748 4.622189 4.442345 4.752076 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776150 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939338577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000048 -0.000009 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. B after Tr= -0.000010 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1009. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3147 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1009. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3024 2459. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000448 -0.000003002 -0.000001400 2 9 -0.000000820 -0.000001305 -0.000000189 3 9 0.000001262 0.000002901 0.000000660 4 8 0.000000680 0.000000559 0.000000454 5 7 -0.000002433 0.000001154 0.000000768 6 7 -0.000001540 0.000001159 0.000000392 7 7 -0.000002717 0.000001432 0.000001825 8 7 0.000000323 -0.000000820 -0.000000439 9 7 0.000000821 0.000001415 -0.000000303 10 6 -0.000002281 0.000002920 0.000002298 11 6 -0.000003437 0.000000904 0.000001672 12 6 -0.000001343 -0.000001092 -0.000000052 13 6 -0.000000720 0.000000787 0.000000036 14 6 0.000001357 -0.000000997 -0.000000449 15 6 0.000001854 -0.000000586 -0.000000481 16 6 0.000000219 -0.000001865 -0.000000629 17 6 -0.000000121 -0.000002855 -0.000000977 18 6 0.000000566 -0.000001377 -0.000000880 19 6 0.000001783 0.000000609 0.000000649 20 6 0.000000740 -0.000001043 -0.000000367 21 6 0.000000349 -0.000001329 -0.000000961 22 6 0.000000722 -0.000001096 -0.000000862 23 6 0.000000645 0.000000256 -0.000000263 24 6 0.000001030 0.000000897 0.000000138 25 6 0.000001010 0.000000007 -0.000000222 26 6 -0.000000044 0.000000381 0.000000006 27 6 0.000000927 0.000001264 0.000000331 28 6 -0.000000205 0.000001925 0.000001217 29 6 0.000000540 0.000001294 -0.000000037 30 6 -0.000000240 -0.000000036 0.000000360 31 6 -0.000000790 -0.000000154 0.000000235 32 1 -0.000002683 0.000003017 0.000001990 33 1 -0.000002433 0.000000901 0.000000920 34 1 0.000000372 0.000000513 -0.000000076 35 1 -0.000000023 -0.000001573 -0.000000898 36 1 0.000000152 -0.000003378 -0.000001344 37 1 -0.000000384 -0.000002148 -0.000000857 38 1 0.000000092 -0.000001320 -0.000000505 39 1 0.000001856 0.000001569 0.000000171 40 1 0.000001508 0.000000644 -0.000000296 41 1 0.000000753 0.000002173 0.000000533 42 1 0.000000070 0.000001481 0.000000695 43 1 -0.000000896 -0.000000461 0.000000048 44 1 -0.000002070 -0.000000760 -0.000000274 45 1 -0.000001441 -0.000000431 0.000000368 46 1 0.000002297 -0.000000100 -0.000000780 47 1 0.000002224 -0.000001736 -0.000001308 48 1 0.000002020 -0.000000697 -0.000000917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003437 RMS 0.000001288 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 0.000000170 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 24 25 DE= -6.09D-11 DEPred=-1.24D-10 R= 4.92D-01 Trust test= 4.92D-01 RLast= 1.17D-04 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00239 0.00274 0.00359 0.00712 Eigenvalues --- 0.00903 0.00995 0.01263 0.01348 0.01644 Eigenvalues --- 0.01768 0.01811 0.01885 0.02093 0.02101 Eigenvalues --- 0.02151 0.02159 0.02193 0.02195 0.02204 Eigenvalues --- 0.02210 0.02211 0.02222 0.02234 0.02244 Eigenvalues --- 0.02255 0.02264 0.02267 0.02280 0.02370 Eigenvalues --- 0.02446 0.02489 0.02747 0.03591 0.04442 Eigenvalues --- 0.04807 0.04971 0.05097 0.05493 0.05558 Eigenvalues --- 0.05662 0.05936 0.06700 0.06925 0.07451 Eigenvalues --- 0.08012 0.08486 0.08655 0.09425 0.12719 Eigenvalues --- 0.15274 0.15570 0.15921 0.15977 0.15984 Eigenvalues --- 0.16000 0.16002 0.16004 0.16012 0.16014 Eigenvalues --- 0.16018 0.16046 0.16288 0.17335 0.17759 Eigenvalues --- 0.18920 0.19903 0.20688 0.22013 0.22125 Eigenvalues --- 0.22651 0.22904 0.23205 0.23538 0.24009 Eigenvalues --- 0.24523 0.24641 0.24856 0.24939 0.25048 Eigenvalues --- 0.25071 0.25168 0.25617 0.25945 0.26849 Eigenvalues --- 0.28208 0.29351 0.30198 0.30480 0.31052 Eigenvalues --- 0.33190 0.33967 0.34329 0.34559 0.34624 Eigenvalues --- 0.34711 0.34848 0.34953 0.35406 0.35449 Eigenvalues --- 0.35492 0.35504 0.35543 0.35583 0.35633 Eigenvalues --- 0.35667 0.35803 0.36106 0.36324 0.37491 Eigenvalues --- 0.38805 0.39352 0.39985 0.42016 0.42549 Eigenvalues --- 0.43026 0.43887 0.45810 0.46154 0.46485 Eigenvalues --- 0.46794 0.46978 0.47495 0.47605 0.47745 Eigenvalues --- 0.48069 0.49855 0.50148 0.51362 0.52348 Eigenvalues --- 0.52994 0.53756 0.54130 0.56097 0.60291 Eigenvalues --- 0.64805 0.68232 1.30028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.88083022D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.12049001D-03 Quartic linear search produced a step of -0.33318. Iteration 1 RMS(Cart)= 0.00006224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -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 0.000374 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.574241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963082 7.947280 6.664774 2 9 0 -2.011673 10.803080 2.889787 3 9 0 2.350245 9.529799 -0.057541 4 8 0 1.107027 8.410660 4.441988 5 7 0 1.134240 11.170519 5.057584 6 7 0 2.182616 10.901187 5.861195 7 7 0 2.702075 12.555195 4.412933 8 7 0 -0.483032 7.355948 6.490636 9 7 0 3.712669 4.225234 12.039537 10 6 0 3.095547 11.755660 5.439675 11 6 0 1.462558 12.152696 4.199105 12 6 0 -0.086736 10.392872 5.137874 13 6 0 -0.045010 9.172776 4.182598 14 6 0 -1.330232 8.307876 4.366034 15 6 0 -1.303523 7.079300 3.446872 16 6 0 -1.463217 7.860748 5.798661 17 6 0 -2.194727 7.255819 8.035718 18 6 0 -0.875996 7.013128 7.769624 19 6 0 2.938087 4.698495 11.320626 20 6 0 0.107487 6.424506 8.696819 21 6 0 -0.142962 6.372200 10.074302 22 6 0 0.779633 5.804060 10.938445 23 6 0 1.975783 5.285931 10.427752 24 6 0 2.242401 5.340300 9.055410 25 6 0 1.310176 5.907530 8.199314 26 6 0 0.060976 9.664511 2.744027 27 6 0 1.175185 9.353321 1.965691 28 6 0 1.265677 9.842723 0.671715 29 6 0 0.286418 10.641234 0.103409 30 6 0 -0.830067 10.957735 0.870915 31 6 0 -0.920388 10.467535 2.162851 32 1 0 4.075898 11.808362 5.891473 33 1 0 0.775088 12.536834 3.457823 34 1 0 0.974045 7.975479 5.303706 35 1 0 -2.195513 8.928140 4.118699 36 1 0 -2.751251 7.051255 8.938253 37 1 0 -1.057039 6.792825 10.479321 38 1 0 0.584454 5.766698 12.004088 39 1 0 3.171390 4.937502 8.667992 40 1 0 1.505804 5.947141 7.134045 41 1 0 1.965553 8.736557 2.373455 42 1 0 0.399753 11.002929 -0.911408 43 1 0 -1.629386 11.578533 0.483781 44 1 0 -0.934956 11.038152 4.903617 45 1 0 -0.171364 10.052809 6.171529 46 1 0 -0.415564 6.478913 3.655462 47 1 0 -2.191364 6.465075 3.611091 48 1 0 -1.283062 7.385947 2.398703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828178 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660611 4.226025 4.800398 0.000000 5 N 5.455308 3.838115 5.507734 2.827811 0.000000 6 N 5.987447 5.141104 6.077848 3.061660 1.348118 7 N 7.641837 5.254455 5.409431 4.440967 2.188837 8 N 2.555513 5.213980 7.458667 2.799584 4.384080 9 N 9.343840 12.639386 13.279078 9.057037 10.180026 10 C 7.260277 5.787317 5.977401 4.017290 2.082093 11 C 6.584173 3.950450 5.078052 3.766726 1.345158 12 C 4.072556 2.987901 5.803112 2.416297 1.449815 13 C 4.022211 2.863043 4.882980 1.405451 2.479357 14 C 2.842611 2.978206 5.882773 2.440607 3.840129 15 C 3.723227 3.831234 5.624577 2.928059 5.027440 16 C 1.734138 4.173688 7.184937 2.957891 4.272067 17 C 1.716966 6.252774 9.556600 5.014991 5.939375 18 C 2.539539 6.282222 8.832144 4.118087 5.355381 19 C 8.188733 11.525846 12.375368 8.027989 9.185131 20 C 3.984525 7.575247 9.555712 4.800779 6.068186 21 C 4.696683 8.645348 10.901411 6.118885 7.058510 22 C 6.071702 9.877373 11.715787 7.007532 7.969263 23 C 6.755380 10.156754 11.317774 6.807939 8.010946 24 C 6.293531 9.271139 10.030424 5.656841 7.155563 25 C 4.977562 7.949350 9.076245 4.519340 6.131922 26 C 5.240808 2.369273 3.620454 2.355724 2.961841 27 C 6.417444 3.621024 2.346354 2.650528 3.586599 28 C 7.575742 4.072241 1.343883 4.036203 4.584340 29 C 7.801804 3.615427 2.349590 4.946931 5.053988 30 C 6.868872 2.344345 3.607688 4.795047 4.629468 31 C 5.549018 1.353487 4.062823 3.679077 3.618724 32 H 8.065557 6.861431 6.600038 4.739154 3.123390 33 H 6.732196 3.330857 4.886836 4.254888 2.134255 34 H 4.165846 4.768317 5.749157 0.974487 3.208507 35 H 2.834387 2.249316 6.202168 3.358433 4.122744 36 H 2.452843 7.155914 10.634508 6.078708 6.864763 37 H 4.417752 8.636811 11.407281 6.614375 7.304871 38 H 6.771132 10.731986 12.757815 8.028012 8.818019 39 H 7.120631 9.729173 9.894362 5.846668 7.485688 40 H 4.918507 7.346190 8.078826 3.670847 5.633242 41 H 6.582540 4.511701 2.585916 2.263207 3.717500 42 H 8.834262 4.505995 2.589135 5.989903 6.016346 43 H 7.291737 2.556625 4.508636 5.761144 5.359457 44 H 4.094932 2.295668 6.138465 3.359540 2.079135 45 H 3.531322 3.836597 6.740427 2.705965 2.048109 46 H 4.207364 4.672498 5.544727 2.582355 5.136050 47 H 3.481015 4.401234 6.593755 3.918555 5.940807 48 H 4.619191 3.528290 4.881614 3.307201 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480023 6.441578 0.000000 9 N 9.223954 11.339076 7.628602 0.000000 10 C 1.319563 1.359513 5.767861 10.032265 0.000000 11 C 2.201658 1.320655 5.660850 11.374534 2.088853 12 C 2.435474 3.602589 3.348123 10.005408 3.474939 13 C 3.281373 4.363518 2.969810 10.016477 4.256129 14 C 4.615287 5.856741 2.477469 10.048953 5.712044 15 C 5.708672 6.852993 3.164529 10.350931 6.722457 16 C 4.747660 6.427109 1.301697 8.885678 6.006791 17 C 6.097409 8.073823 2.308074 7.753215 7.414514 18 C 5.302284 7.401653 1.381215 6.860055 6.610101 19 C 8.297560 10.464208 6.488059 1.157923 9.187707 20 C 5.691010 7.916370 2.466483 5.385898 6.925222 21 C 6.608352 8.852952 3.731764 4.830890 7.807007 22 C 7.329907 9.584149 4.877057 3.508246 8.427424 23 C 7.240671 9.462967 5.082481 2.596094 8.245737 24 C 6.413271 8.591775 4.250751 3.508572 7.413383 25 C 5.582523 7.775957 2.869336 4.832122 6.708486 26 C 3.968307 4.256372 4.434241 11.372207 4.565966 27 C 4.311121 4.309569 5.216734 11.585270 4.639784 28 C 5.375112 4.839159 6.565202 12.913997 5.453549 29 C 6.067556 5.298174 7.223699 13.977675 6.132609 30 C 5.829438 5.251075 6.683904 13.809458 6.076240 31 C 4.847106 4.747992 5.348175 12.569027 5.340840 32 H 2.099619 2.152030 6.400535 9.769057 1.080735 33 H 3.229964 2.150778 6.133711 12.302759 3.150000 34 H 3.214220 4.975275 1.978812 8.181431 4.336938 35 H 5.108544 6.101513 3.321215 10.943656 6.142895 36 H 6.973759 8.972772 3.350893 7.706272 8.279887 37 H 6.978617 9.172617 4.068930 5.637101 8.201935 38 H 8.164082 10.401618 5.836385 3.487563 9.233893 39 H 6.664933 8.738137 4.893317 3.488212 7.544207 40 H 5.159534 7.245819 2.520750 5.647926 6.255962 41 H 4.110605 4.391348 4.985262 10.809144 4.448998 42 H 7.004077 6.004900 8.298797 14.987979 6.940473 43 H 6.626216 5.929052 7.431465 14.701838 6.849617 44 H 3.264196 3.971169 4.035034 10.905853 4.128818 45 H 2.521363 4.196575 2.733501 9.136731 3.756064 46 H 5.583217 6.871291 2.968494 9.613225 6.584481 47 H 6.623727 7.853551 3.464655 10.531533 7.699704 48 H 6.029651 6.830780 4.169516 11.308984 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547396 1.559966 0.000000 15 C 5.827212 3.914054 2.551036 1.534591 0.000000 16 C 5.435030 2.956855 2.518807 1.506662 2.483360 17 C 7.216282 4.762586 4.810669 3.914174 4.677918 18 C 6.680763 4.355652 4.268650 3.669759 4.344346 19 C 10.414334 8.933191 8.936973 8.922585 9.255025 20 C 7.407955 5.334017 5.287195 4.936580 5.475550 21 C 8.397009 6.366890 6.524185 6.143352 6.765333 22 C 9.283871 7.446772 7.594060 7.342834 7.879686 23 C 9.285036 7.636598 7.628441 7.536996 7.918504 24 C 8.402415 6.804443 6.607905 6.600035 6.859548 25 C 7.418017 5.607322 5.350922 5.237122 5.548890 26 C 3.205113 2.506557 1.523982 2.531170 3.006520 27 C 3.592663 3.568733 2.536957 3.623771 3.675467 28 C 4.221045 4.698751 3.806971 4.768909 4.683886 29 C 4.521344 5.054381 4.348103 5.121336 5.137511 30 C 4.214369 4.367900 3.843128 4.414495 4.679954 31 C 3.558726 3.090520 2.553833 3.112252 3.643574 32 H 3.132447 4.460835 5.181550 6.618656 7.568241 33 H 1.081515 2.856901 3.537619 4.810541 5.839985 34 H 4.348325 2.645098 1.931030 2.509862 3.072179 35 H 4.877059 2.762444 2.165316 1.092984 2.159909 36 H 8.138821 5.719172 5.868632 4.950109 5.679082 37 H 8.632363 6.514052 6.807135 6.304149 7.042596 38 H 10.122736 8.306436 8.554139 8.274266 8.860775 39 H 8.657371 7.268987 6.957121 7.080315 7.202238 40 H 6.864739 5.126929 4.639050 4.612814 4.771724 41 H 3.905895 3.820639 2.739644 3.875092 3.819107 42 H 5.344985 6.099397 5.431038 6.173131 6.106604 43 H 4.867588 5.044417 4.688194 5.085133 5.397146 44 H 2.736168 1.091211 2.188950 2.810631 4.234437 45 H 3.312050 1.091443 2.178594 2.765426 4.188949 46 H 6.001225 4.198184 2.769852 2.164864 1.091992 47 H 6.785716 4.710427 3.502157 2.169655 1.092018 48 H 5.788071 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608805 5.702137 0.000000 20 C 3.595722 2.535414 1.474247 4.227975 0.000000 21 C 4.715925 3.024293 2.501933 3.721219 1.401042 22 C 5.973083 4.402300 3.774173 2.455047 2.421078 23 C 6.315448 5.195713 4.263976 1.438170 2.789805 24 C 5.539916 4.939341 3.765103 2.455015 2.421146 25 C 4.155707 3.758855 2.487233 3.722156 1.400441 26 C 3.861025 6.236344 5.758851 10.319744 6.777575 27 C 4.886778 7.252658 6.585551 10.596699 7.417953 28 C 6.136829 8.537858 7.935596 11.944008 8.799313 29 C 6.574817 8.974332 8.560678 12.968170 9.573897 30 C 5.854476 8.179296 7.946962 12.750432 9.092521 31 C 4.506563 6.813928 6.585651 11.490625 7.752119 32 H 6.802505 8.040161 7.144437 9.017789 7.252873 33 H 5.688173 7.593816 7.199238 11.311135 8.077953 34 H 2.489656 4.245341 3.229477 7.127370 3.830099 35 H 2.120815 4.259072 4.328701 9.803647 5.703611 36 H 3.488746 1.079877 2.209916 6.601496 2.936578 37 H 4.818092 2.734939 2.724659 4.588577 2.160808 38 H 6.861875 5.068461 4.649429 2.673530 3.405618 39 H 6.185305 5.879590 4.636445 2.673578 3.405806 40 H 3.776271 4.027355 2.685751 4.597609 2.150682 41 H 4.924992 7.180651 6.337448 9.864260 6.984477 42 H 7.639959 10.041076 9.638794 13.993272 10.647319 43 H 6.488258 8.719932 8.630992 13.624754 9.850620 44 H 3.343062 5.069825 4.941487 9.816808 6.063069 45 H 2.571585 3.923309 3.505720 8.052984 4.429383 46 H 2.756873 4.791206 4.174172 8.554040 5.068711 47 H 2.695100 4.494732 4.395902 9.427035 5.581308 48 H 3.437675 5.711743 5.399212 10.229428 6.521063 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038273 9.086695 9.048650 7.955562 6.740590 27 C 8.739231 9.657330 9.422902 8.216288 7.123886 28 C 10.121138 11.043224 10.791147 9.566198 8.494261 29 C 10.854848 11.876006 11.752671 10.586032 9.433966 30 C 10.305415 11.423951 11.461905 10.391418 9.153722 31 C 8.942439 10.082119 10.175726 9.154186 7.887201 32 H 8.052745 8.508169 8.217689 7.430211 6.913405 33 H 9.089737 10.064292 10.129026 9.234505 8.167969 34 H 5.155269 6.041783 5.873073 4.756908 3.574065 35 H 6.798162 8.069716 8.394614 7.545779 6.169713 36 H 2.924876 4.245399 5.261162 5.279930 4.283612 37 H 1.084667 2.135841 3.386945 3.876036 3.403804 38 H 2.149382 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327008 9.130444 8.762341 7.500648 6.509497 42 H 11.934153 12.945716 12.796268 11.610261 10.478416 43 H 11.013331 12.183920 12.307584 11.286235 10.016524 44 H 7.009590 8.170355 8.489789 7.732949 6.498117 45 H 5.364637 6.455986 6.741572 6.029160 4.846670 46 H 6.425513 7.411192 7.280499 6.125411 4.894002 47 H 6.780684 7.934348 8.076036 7.110836 5.798571 48 H 7.825748 8.926605 8.916040 7.805466 6.523626 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533725 5.463802 6.245555 7.015984 7.070931 33 H 3.044618 3.538544 3.906573 3.883838 3.429602 34 H 3.199762 3.616801 5.002698 5.884060 5.638998 35 H 2.742937 4.022167 4.969708 5.021675 4.065931 36 H 7.287397 8.326646 9.605397 10.008489 9.166977 37 H 8.326542 9.166289 10.530243 11.147855 10.474705 38 H 10.060602 10.676247 12.062368 12.863751 12.365083 39 H 8.192231 8.270739 9.572533 10.686800 10.632463 40 H 5.931157 6.198649 7.549499 8.541150 8.353989 41 H 2.150776 1.082290 2.146939 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990333 4.917401 4.969033 4.034867 45 H 3.457242 4.471191 5.688337 6.113746 5.417498 46 H 3.347512 3.694324 4.800472 5.516772 5.290119 47 H 4.007646 4.731063 5.656816 5.990287 5.435594 48 H 2.667872 3.178213 3.938820 4.281183 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972136 4.165173 0.000000 34 H 4.434432 4.965678 4.924716 0.000000 35 H 2.796608 7.125237 4.720582 3.515381 0.000000 36 H 7.805709 8.861316 8.518319 5.286015 5.201888 37 H 9.093175 8.517688 9.254823 5.684273 6.805380 38 H 11.009648 9.276635 10.904574 7.065806 8.938808 39 H 9.467880 7.465649 9.520397 5.037465 8.088566 40 H 7.143748 6.519454 7.581069 2.783355 5.628358 41 H 3.371839 5.125037 4.127369 3.185702 4.516310 42 H 3.388287 7.774442 4.645850 6.937067 6.028443 43 H 2.134543 7.864237 3.942685 6.556792 4.534061 44 H 2.799573 5.165051 2.694553 3.631023 2.580164 45 H 4.099089 4.604306 3.798730 2.525941 3.094539 46 H 4.288570 7.319564 6.176983 2.624392 3.062927 47 H 4.442124 8.545727 6.759408 3.894365 2.514831 48 H 3.111806 7.776609 5.647066 3.725738 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304784 0.000000 38 H 4.709179 2.464215 0.000000 39 H 6.294336 4.960115 4.302248 0.000000 40 H 4.753605 4.298164 4.959714 2.479221 0.000000 41 H 8.257425 8.866748 10.172345 7.450373 5.536734 42 H 11.070698 12.230941 13.937800 11.672029 9.566277 43 H 9.655720 11.096909 13.091829 11.581539 9.261102 44 H 5.955885 7.009007 8.972933 8.261388 6.070462 45 H 4.829069 5.474394 7.277414 6.600962 4.538264 46 H 5.804386 6.861128 8.438415 6.353554 4.009362 47 H 5.388482 6.968981 8.867655 7.527606 5.133080 48 H 6.710686 8.105508 9.918317 8.070998 5.680793 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484642 5.966339 4.506572 0.000000 45 H 4.552395 7.169163 6.066641 1.778082 0.000000 46 H 3.522814 6.479796 6.126912 4.755452 4.377552 47 H 4.896053 6.910789 6.020244 4.915508 4.848514 48 H 3.518279 5.183749 4.622190 4.442338 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937255555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000143 -0.000009 -0.000008 Rot= 1.000000 -0.000000 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2414 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3499 3421. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 -0.000002986 -0.000001132 2 9 -0.000001037 -0.000001313 -0.000000203 3 9 0.000000847 0.000002987 0.000000983 4 8 0.000000308 0.000000705 0.000000547 5 7 -0.000002231 0.000000566 0.000000903 6 7 -0.000001998 0.000001517 0.000000876 7 7 -0.000003079 0.000001755 0.000001739 8 7 0.000000613 -0.000001107 -0.000000803 9 7 0.000001172 0.000001225 -0.000000035 10 6 -0.000002300 0.000002442 0.000001954 11 6 -0.000002687 0.000001370 0.000001262 12 6 -0.000001258 -0.000000172 0.000000283 13 6 -0.000000051 -0.000000000 0.000000268 14 6 0.000000781 -0.000001175 -0.000000537 15 6 0.000001802 -0.000000695 -0.000000779 16 6 0.000000384 -0.000001538 -0.000000597 17 6 0.000000059 -0.000002547 -0.000000873 18 6 0.000000438 -0.000001440 -0.000000879 19 6 0.000001243 0.000000862 0.000000292 20 6 0.000000581 -0.000000921 -0.000000699 21 6 0.000000248 -0.000001456 -0.000000475 22 6 0.000000040 -0.000000800 -0.000000577 23 6 0.000001179 0.000000026 -0.000000311 24 6 0.000001183 0.000000906 -0.000000186 25 6 0.000001352 0.000000076 -0.000000326 26 6 0.000000029 0.000000461 0.000000011 27 6 0.000000582 0.000001357 0.000000477 28 6 0.000000697 0.000001754 0.000000440 29 6 0.000000109 0.000001317 0.000000390 30 6 -0.000000358 0.000000071 0.000000267 31 6 -0.000000528 -0.000000308 -0.000000118 32 1 -0.000002760 0.000002962 0.000002025 33 1 -0.000002530 0.000000832 0.000000973 34 1 0.000000405 0.000000676 -0.000000152 35 1 0.000000082 -0.000001779 -0.000000865 36 1 0.000000005 -0.000003362 -0.000001363 37 1 -0.000000327 -0.000002304 -0.000000820 38 1 0.000000006 -0.000001340 -0.000000483 39 1 0.000001920 0.000001574 0.000000089 40 1 0.000001587 0.000000602 -0.000000208 41 1 0.000000793 0.000002099 0.000000612 42 1 0.000000141 0.000001493 0.000000616 43 1 -0.000000866 -0.000000456 0.000000060 44 1 -0.000001943 -0.000000944 0.000000125 45 1 -0.000001514 -0.000000566 0.000000199 46 1 0.000002335 -0.000000146 -0.000000734 47 1 0.000002363 -0.000001631 -0.000001312 48 1 0.000002005 -0.000000651 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003362 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000100 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 26 DE= -2.00D-11 DEPred=-6.57D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 2.98D-04 DXMaxT set to 5.30D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00244 0.00348 0.00555 0.00714 Eigenvalues --- 0.00884 0.01013 0.01256 0.01460 0.01640 Eigenvalues --- 0.01770 0.01819 0.01880 0.02086 0.02101 Eigenvalues --- 0.02150 0.02160 0.02192 0.02194 0.02201 Eigenvalues --- 0.02207 0.02213 0.02220 0.02234 0.02245 Eigenvalues --- 0.02263 0.02265 0.02277 0.02308 0.02370 Eigenvalues --- 0.02456 0.02489 0.02741 0.03582 0.04452 Eigenvalues --- 0.04829 0.05058 0.05144 0.05526 0.05561 Eigenvalues --- 0.05667 0.05909 0.06675 0.06927 0.07659 Eigenvalues --- 0.08449 0.08522 0.08705 0.09494 0.12761 Eigenvalues --- 0.15189 0.15586 0.15838 0.15977 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16023 0.16053 0.16285 0.17209 0.17693 Eigenvalues --- 0.18959 0.19942 0.21010 0.22014 0.22204 Eigenvalues --- 0.22699 0.22911 0.23138 0.23529 0.23966 Eigenvalues --- 0.24319 0.24632 0.24773 0.24861 0.25016 Eigenvalues --- 0.25066 0.25115 0.25427 0.25941 0.26797 Eigenvalues --- 0.28124 0.29328 0.30251 0.30546 0.31192 Eigenvalues --- 0.33185 0.34012 0.34410 0.34557 0.34626 Eigenvalues --- 0.34704 0.34820 0.34962 0.35398 0.35461 Eigenvalues --- 0.35495 0.35507 0.35544 0.35579 0.35641 Eigenvalues --- 0.35655 0.35806 0.36096 0.36449 0.37879 Eigenvalues --- 0.38950 0.39276 0.40087 0.42069 0.42538 Eigenvalues --- 0.43008 0.43864 0.45806 0.46032 0.46485 Eigenvalues --- 0.46769 0.46969 0.47422 0.47603 0.47693 Eigenvalues --- 0.48063 0.49487 0.50375 0.51821 0.52485 Eigenvalues --- 0.53203 0.53611 0.54137 0.56077 0.60267 Eigenvalues --- 0.64778 0.68203 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.16498633D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50455 0.49545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 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0.00000 0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 -0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.518075D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947334 6.664799 2 9 0 -2.011673 10.803076 2.889779 3 9 0 2.350243 9.529776 -0.057542 4 8 0 1.107029 8.410673 4.442001 5 7 0 1.134236 11.170534 5.057576 6 7 0 2.182608 10.901216 5.861196 7 7 0 2.702072 12.555204 4.412914 8 7 0 -0.483035 7.355946 6.490640 9 7 0 3.712660 4.225185 12.039516 10 6 0 3.095540 11.755686 5.439670 11 6 0 1.462557 12.152699 4.199084 12 6 0 -0.086739 10.392886 5.137870 13 6 0 -0.045010 9.172784 4.182602 14 6 0 -1.330229 8.307881 4.366041 15 6 0 -1.303510 7.079299 3.446889 16 6 0 -1.463215 7.860764 5.798672 17 6 0 -2.194718 7.255865 8.035739 18 6 0 -0.875994 7.013143 7.769634 19 6 0 2.938080 4.698459 11.320612 20 6 0 0.107486 6.424506 8.696822 21 6 0 -0.142980 6.372152 10.074300 22 6 0 0.779612 5.803999 10.938437 23 6 0 1.975778 5.285907 10.427744 24 6 0 2.242413 5.340325 9.055407 25 6 0 1.310190 5.907565 8.199317 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175185 9.353312 1.965693 28 6 0 1.265676 9.842704 0.671713 29 6 0 0.286417 10.641212 0.103402 30 6 0 -0.830067 10.957718 0.870907 31 6 0 -0.920388 10.467527 2.162846 32 1 0 4.075889 11.808396 5.891473 33 1 0 0.775093 12.536825 3.457791 34 1 0 0.974039 7.975485 5.303714 35 1 0 -2.195512 8.928140 4.118698 36 1 0 -2.751239 7.051322 8.938281 37 1 0 -1.057070 6.792746 10.479321 38 1 0 0.584419 5.766598 12.004077 39 1 0 3.171414 4.937555 8.667988 40 1 0 1.505833 5.947214 7.134052 41 1 0 1.965553 8.736551 2.373461 42 1 0 0.399752 11.002900 -0.911417 43 1 0 -1.629387 11.578513 0.483768 44 1 0 -0.934962 11.038162 4.903609 45 1 0 -0.171366 10.052830 6.171527 46 1 0 -0.415546 6.478921 3.655483 47 1 0 -2.191345 6.465067 3.611113 48 1 0 -1.283052 7.385937 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660603 4.226025 4.800402 0.000000 5 N 5.455282 3.838114 5.507739 2.827809 0.000000 6 N 5.987420 5.141104 6.077862 3.061665 1.348118 7 N 7.641811 5.254454 5.409433 4.440962 2.188837 8 N 2.555513 5.213985 7.458666 2.799585 4.384099 9 N 9.343841 12.639396 13.279069 9.057034 10.180061 10 C 7.260251 5.787317 5.977414 4.017291 2.082093 11 C 6.584149 3.950448 5.078049 3.766719 1.345158 12 C 4.072532 2.987900 5.803115 2.416295 1.449815 13 C 4.022201 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723247 3.831237 5.624570 2.928054 5.027437 16 C 1.734138 4.173687 7.184936 2.957889 4.272067 17 C 1.716966 6.252769 9.556597 5.014984 5.939362 18 C 2.539539 6.282224 8.832141 4.118083 5.355388 19 C 8.188734 11.525856 12.375360 8.027987 9.185164 20 C 3.984525 7.575253 9.555708 4.800776 6.068205 21 C 4.696681 8.645372 10.901421 6.118896 7.058561 22 C 6.071701 9.877396 11.715795 7.007542 7.969316 23 C 6.755381 10.156763 11.317767 6.807937 8.010976 24 C 6.293533 9.271131 10.030402 5.656824 7.155561 25 C 4.977565 7.949339 9.076223 4.519319 6.131911 26 C 5.240801 2.369273 3.620454 2.355725 2.961841 27 C 6.417439 3.621024 2.346354 2.650531 3.586602 28 C 7.575738 4.072242 1.343883 4.036206 4.584343 29 C 7.801799 3.615427 2.349590 4.946933 5.053990 30 C 6.868864 2.344345 3.607688 4.795049 4.629468 31 C 5.549009 1.353487 4.062822 3.679078 3.618724 32 H 8.065530 6.861432 6.600056 4.739158 3.123391 33 H 6.732175 3.330854 4.886819 4.254877 2.134255 34 H 4.165834 4.768315 5.749158 0.974487 3.208518 35 H 2.834388 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155906 10.634504 6.078700 6.864743 37 H 4.417748 8.636850 11.407305 6.614397 7.304942 38 H 6.771128 10.732019 12.757832 8.028029 8.818089 39 H 7.120635 9.729154 9.894326 5.846641 7.485666 40 H 4.918513 7.346162 8.078787 3.670806 5.633198 41 H 6.582535 4.511700 2.585917 2.263210 3.717504 42 H 8.834257 4.505995 2.589134 5.989905 6.016348 43 H 7.291728 2.556625 4.508636 5.761144 5.359456 44 H 4.094903 2.295667 6.138470 3.359540 2.079136 45 H 3.531295 3.836597 6.740430 2.705962 2.048108 46 H 4.207386 4.672498 5.544715 2.582345 5.136041 47 H 3.481044 4.401241 6.593747 3.918549 5.940805 48 H 4.619207 3.528295 4.881607 3.307201 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480044 6.441594 0.000000 9 N 9.223996 11.339116 7.628601 0.000000 10 C 1.319563 1.359513 5.767881 10.032310 0.000000 11 C 2.201658 1.320655 5.660866 11.374569 2.088853 12 C 2.435474 3.602588 3.348140 10.005433 3.474940 13 C 3.281377 4.363515 2.969816 10.016482 4.256131 14 C 4.615290 5.856739 2.477466 10.048948 5.712046 15 C 5.708673 6.852986 3.164512 10.350902 6.722456 16 C 4.747661 6.427107 1.301697 8.885677 6.006792 17 C 6.097393 8.073810 2.308074 7.753217 7.414499 18 C 5.302292 7.401659 1.381215 6.860055 6.610108 19 C 8.297600 10.464245 6.488057 1.157923 9.187748 20 C 5.691032 7.916388 2.466482 5.385898 6.925242 21 C 6.608407 8.853008 3.731770 4.830890 7.807064 22 C 7.329966 9.584210 4.877060 3.508247 8.427487 23 C 7.240707 9.462999 5.082480 2.596094 8.245773 24 C 6.413274 8.591770 4.250744 3.508571 7.413382 25 C 5.582515 7.775942 2.869327 4.832121 6.708475 26 C 3.968313 4.256370 4.434244 11.372209 4.565971 27 C 4.311132 4.309569 5.216734 11.585266 4.639794 28 C 5.375123 4.839160 6.565202 12.913993 5.453560 29 C 6.067564 5.298173 7.223700 13.977674 6.132616 30 C 5.829442 5.251074 6.683906 13.809461 6.076244 31 C 4.847109 4.747991 5.348179 12.569033 5.340844 32 H 2.099620 2.152030 6.400555 9.769107 1.080735 33 H 3.229965 2.150778 6.133724 12.302791 3.150000 34 H 3.214239 4.975284 1.978810 8.181432 4.336954 35 H 5.108548 6.101514 3.321217 10.943657 6.142899 36 H 6.973736 8.972751 3.350894 7.706277 8.279864 37 H 6.978691 9.172697 4.068942 5.637101 8.202014 38 H 8.164159 10.401700 5.836391 3.487564 9.233977 39 H 6.664914 8.738107 4.893308 3.488211 7.544183 40 H 5.159489 7.245765 2.520734 5.647924 6.255913 41 H 4.110618 4.391348 4.985260 10.809136 4.449009 42 H 7.004085 6.004900 8.298798 14.987977 6.940481 43 H 6.626218 5.929051 7.431467 14.701844 6.849620 44 H 3.264195 3.971172 4.035049 10.905880 4.128819 45 H 2.521360 4.196575 2.733524 9.136760 3.756063 46 H 5.583213 6.871277 2.968475 9.613190 6.584473 47 H 6.623727 7.853546 3.464631 10.531492 7.699703 48 H 6.029655 6.830777 4.169504 11.308956 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755013 2.547397 1.559966 0.000000 15 C 5.827205 3.914053 2.551034 1.534591 0.000000 16 C 5.435028 2.956855 2.518806 1.506662 2.483360 17 C 7.216271 4.762575 4.810664 3.914175 4.677924 18 C 6.680770 4.355659 4.268651 3.669757 4.344338 19 C 10.414366 8.933215 8.936978 8.922580 9.254999 20 C 7.407973 5.334033 5.287198 4.936577 5.475533 21 C 8.397062 6.366931 6.524205 6.143357 6.765314 22 C 9.283927 7.446814 7.594078 7.342837 7.879663 23 C 9.285065 7.636620 7.628446 7.536992 7.918480 24 C 8.402410 6.804441 6.607894 6.600024 6.859525 25 C 7.418003 5.607314 5.350908 5.237111 5.548870 26 C 3.205107 2.506559 1.523983 2.531169 3.006517 27 C 3.592658 3.568736 2.536958 3.623768 3.675460 28 C 4.221041 4.698754 3.806972 4.768907 4.683880 29 C 4.521339 5.054382 4.348103 5.121335 5.137509 30 C 4.214365 4.367900 3.843128 4.414495 4.679954 31 C 3.558722 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181553 6.618659 7.568242 33 H 1.081515 2.856903 3.537611 4.810536 5.839974 34 H 4.348330 2.645105 1.931029 2.509854 3.072161 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138803 5.719155 5.868625 4.950110 5.679092 37 H 8.632439 6.514112 6.807167 6.304161 7.042581 38 H 10.122812 8.306491 8.554165 8.274272 8.860752 39 H 8.657344 7.268970 6.957099 7.080299 7.202215 40 H 6.864690 5.126893 4.639016 4.612795 4.771708 41 H 3.905890 3.820642 2.739645 3.875089 3.819098 42 H 5.344980 6.099399 5.431038 6.173129 6.106601 43 H 4.867584 5.044416 4.688193 5.085132 5.397148 44 H 2.736173 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188948 46 H 6.001211 4.198179 2.769846 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721219 1.401042 22 C 5.973085 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236340 5.758851 10.319746 6.777577 27 C 4.886777 7.252654 6.585549 10.596696 7.417951 28 C 6.136827 8.537854 7.935594 11.944005 8.799311 29 C 6.574816 8.974329 8.560677 12.968170 9.573897 30 C 5.854474 8.179292 7.946963 12.750435 9.092523 31 C 4.506562 6.813924 6.585652 11.490631 7.752122 32 H 6.802506 8.040144 7.144444 9.017836 7.252894 33 H 5.688171 7.593808 7.199246 11.311165 8.077969 34 H 2.489649 4.245331 3.229471 7.127371 3.830096 35 H 2.120816 4.259074 4.328703 9.803648 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734925 2.724660 4.588576 2.160809 38 H 6.861879 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776263 4.027367 2.685753 4.597608 2.150682 41 H 4.924990 7.180647 6.337445 9.864254 6.984473 42 H 7.639958 10.041073 9.638793 13.993270 10.647318 43 H 6.488256 8.719928 8.630993 13.624759 9.850623 44 H 3.343060 5.069812 4.941493 9.816833 6.063084 45 H 2.571585 3.923296 3.505730 8.053012 4.429402 46 H 2.756874 4.791215 4.174163 8.554007 5.068690 47 H 2.695098 4.494740 4.395888 9.426997 5.581282 48 H 3.437675 5.711749 5.399205 10.229403 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038290 9.086711 9.048652 7.955548 6.740574 27 C 8.739245 9.657342 9.422900 8.216270 7.123866 28 C 10.121152 11.043235 10.791144 9.566178 8.494241 29 C 10.854864 11.876021 11.752670 10.586015 9.433947 30 C 10.305434 11.423969 11.461908 10.391405 9.153706 31 C 8.942459 10.082138 10.175731 9.154174 7.887186 32 H 8.052804 8.508236 8.217729 7.430213 6.913395 33 H 9.089789 10.064345 10.129052 9.234498 8.167954 34 H 5.155280 6.041793 5.873074 4.756894 3.574046 35 H 6.798173 8.069725 8.394616 7.545773 6.169705 36 H 2.924864 4.245392 5.261167 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130451 8.762335 7.500627 6.509474 42 H 11.934169 12.945730 12.796266 11.610243 10.478397 43 H 11.013352 12.183940 12.307589 11.286222 10.016509 44 H 7.009632 8.170397 8.489812 7.732948 6.498109 45 H 5.364684 6.456032 6.741599 6.029162 4.846664 46 H 6.425489 7.411163 7.280468 6.125383 4.893979 47 H 6.780651 7.934310 8.076001 7.110808 5.798549 48 H 7.825733 8.926586 8.916017 7.805443 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533732 5.463815 6.245569 7.015994 7.070936 33 H 3.044605 3.538529 3.906557 3.883822 3.429590 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287391 8.326641 9.605393 10.008484 9.166971 37 H 8.326573 9.166315 10.530270 11.147886 10.474739 38 H 10.060626 10.676267 12.062389 12.863775 12.365111 39 H 8.192205 8.270708 9.572500 10.686770 10.632436 40 H 5.931122 6.198610 7.549460 8.541114 8.353956 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917405 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347505 3.694312 4.800462 5.516765 5.290115 47 H 4.007645 4.731057 5.656811 5.990287 5.435598 48 H 2.667871 3.178207 3.938815 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965697 4.924717 0.000000 35 H 2.796607 7.125242 4.720582 3.515375 0.000000 36 H 7.805703 8.861290 8.518306 5.286005 5.201890 37 H 9.093210 8.517768 9.254899 5.684293 6.805401 38 H 11.009677 9.276724 10.904647 7.065822 8.938823 39 H 9.467857 7.465626 9.520368 5.037442 8.088554 40 H 7.143715 6.519406 7.581019 2.783312 5.628342 41 H 3.371838 5.125052 4.127354 3.185703 4.516306 42 H 3.388287 7.774453 4.645835 6.937067 6.028440 43 H 2.134542 7.864241 3.942676 6.556791 4.534059 44 H 2.799575 5.165051 2.694562 3.631027 2.580168 45 H 4.099090 4.604304 3.798734 2.525948 3.094544 46 H 4.288567 7.319558 6.176965 2.624369 3.062927 47 H 4.442127 8.545726 6.759401 3.894344 2.514834 48 H 3.111808 7.776614 5.647056 3.725725 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866770 10.172360 7.450338 5.536693 42 H 11.070694 12.230971 13.937824 11.671998 9.566240 43 H 9.655713 11.096945 13.091860 11.581514 9.261069 44 H 5.955866 7.009068 8.972990 8.261373 6.070429 45 H 4.829050 5.474460 7.277474 6.600949 4.538230 46 H 5.804399 6.861108 8.438385 6.353526 4.009345 47 H 5.388496 6.968948 8.867613 7.527580 5.133069 48 H 6.710695 8.105498 9.918298 8.070973 5.680774 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479790 6.126910 4.755448 4.377547 47 H 4.896042 6.910789 6.020250 4.915511 4.848513 48 H 3.518271 5.183748 4.622193 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938619952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000075 0.000004 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2400 624. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 -0.000003011 -0.000001276 2 9 -0.000001020 -0.000001305 -0.000000236 3 9 0.000001013 0.000002909 0.000000929 4 8 0.000000485 0.000000839 0.000000143 5 7 -0.000001934 0.000000619 0.000001002 6 7 -0.000002163 0.000001493 0.000001053 7 7 -0.000002753 0.000002240 0.000001696 8 7 0.000000762 -0.000000862 -0.000000330 9 7 0.000001359 0.000001232 0.000000242 10 6 -0.000002726 0.000002165 0.000001653 11 6 -0.000002595 0.000001233 0.000001331 12 6 -0.000001291 -0.000000292 0.000000261 13 6 -0.000000097 0.000000071 0.000000037 14 6 0.000000516 -0.000001142 -0.000000654 15 6 0.000001852 -0.000000922 -0.000000909 16 6 0.000000174 -0.000001442 -0.000000874 17 6 0.000000251 -0.000002611 -0.000001237 18 6 0.000000373 -0.000001619 -0.000000682 19 6 0.000000904 0.000000861 -0.000000239 20 6 0.000000615 -0.000000895 -0.000000559 21 6 0.000000213 -0.000001473 -0.000000716 22 6 0.000000568 -0.000000913 -0.000000521 23 6 0.000001027 0.000000169 -0.000000133 24 6 0.000001351 0.000000671 0.000000086 25 6 0.000001206 0.000000170 -0.000000207 26 6 -0.000000057 0.000000374 0.000000196 27 6 0.000000517 0.000001499 0.000000447 28 6 0.000000560 0.000001870 0.000000604 29 6 0.000000029 0.000001174 0.000000518 30 6 -0.000000400 0.000000110 0.000000104 31 6 -0.000000452 -0.000000252 0.000000033 32 1 -0.000002829 0.000002957 0.000001996 33 1 -0.000002645 0.000000871 0.000001046 34 1 0.000000503 0.000000570 0.000000148 35 1 0.000000124 -0.000001742 -0.000000751 36 1 0.000000046 -0.000003324 -0.000001410 37 1 -0.000000273 -0.000002267 -0.000000874 38 1 0.000000050 -0.000001275 -0.000000576 39 1 0.000001788 0.000001564 0.000000135 40 1 0.000001498 0.000000531 -0.000000220 41 1 0.000000891 0.000002016 0.000000622 42 1 0.000000140 0.000001523 0.000000602 43 1 -0.000000793 -0.000000452 0.000000053 44 1 -0.000001847 -0.000000876 0.000000091 45 1 -0.000001539 -0.000000605 0.000000218 46 1 0.000002277 -0.000000211 -0.000000731 47 1 0.000002283 -0.000001639 -0.000001321 48 1 0.000001953 -0.000000601 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 27 DE= -4.37D-11 DEPred=-2.52D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.45D-04 DXMaxT set to 5.30D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00253 0.00336 0.00418 0.00704 Eigenvalues --- 0.00912 0.00958 0.01131 0.01346 0.01628 Eigenvalues --- 0.01710 0.01795 0.01872 0.02089 0.02101 Eigenvalues --- 0.02150 0.02156 0.02184 0.02187 0.02199 Eigenvalues --- 0.02208 0.02213 0.02219 0.02233 0.02238 Eigenvalues --- 0.02245 0.02265 0.02267 0.02279 0.02369 Eigenvalues --- 0.02393 0.02489 0.02739 0.03544 0.04452 Eigenvalues --- 0.04811 0.04994 0.05122 0.05482 0.05564 Eigenvalues --- 0.05662 0.05887 0.06719 0.06897 0.07657 Eigenvalues --- 0.08421 0.08495 0.08631 0.09393 0.12717 Eigenvalues --- 0.15145 0.15525 0.15841 0.15967 0.15991 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16018 0.16053 0.16302 0.17116 0.17666 Eigenvalues --- 0.18968 0.19859 0.20931 0.21989 0.22171 Eigenvalues --- 0.22656 0.22910 0.23051 0.23559 0.23936 Eigenvalues --- 0.24582 0.24645 0.24760 0.24876 0.25047 Eigenvalues --- 0.25061 0.25121 0.25462 0.25940 0.26911 Eigenvalues --- 0.28122 0.29296 0.30258 0.30500 0.31087 Eigenvalues --- 0.33132 0.33898 0.34417 0.34567 0.34624 Eigenvalues --- 0.34694 0.34783 0.34966 0.35397 0.35455 Eigenvalues --- 0.35496 0.35502 0.35545 0.35581 0.35625 Eigenvalues --- 0.35657 0.35823 0.36094 0.36306 0.37985 Eigenvalues --- 0.38878 0.39301 0.39871 0.42053 0.42539 Eigenvalues --- 0.43052 0.43807 0.45811 0.46086 0.46530 Eigenvalues --- 0.46609 0.46977 0.47405 0.47623 0.47668 Eigenvalues --- 0.48066 0.49320 0.50349 0.51973 0.52573 Eigenvalues --- 0.52998 0.53598 0.54165 0.56029 0.60248 Eigenvalues --- 0.64980 0.68232 1.30001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.46026830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57514 0.42486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 -0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 -0.00000 0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 -0.00000 1.78716 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 -0.00000 0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 0.00000 1.89908 A38 1.89383 0.00000 -0.00000 0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 -0.00000 0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08637 0.00000 -0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 -0.00000 0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 0.00000 2.10163 A60 2.08663 0.00000 -0.00000 0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 -0.00000 0.00000 2.12955 A68 2.04667 0.00000 -0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 -0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 -0.00000 0.00000 -0.00000 2.06798 A73 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0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.779665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.947312 6.664787 2 9 0 -2.011673 10.803079 2.889784 3 9 0 2.350242 9.529787 -0.057542 4 8 0 1.107028 8.410667 4.441995 5 7 0 1.134237 11.170526 5.057582 6 7 0 2.182611 10.901199 5.861196 7 7 0 2.702072 12.555199 4.412926 8 7 0 -0.483035 7.355944 6.490636 9 7 0 3.712666 4.225213 12.039525 10 6 0 3.095543 11.755670 5.439674 11 6 0 1.462555 12.152699 4.199099 12 6 0 -0.086738 10.392878 5.137873 13 6 0 -0.045010 9.172779 4.182600 14 6 0 -1.330230 8.307877 4.366036 15 6 0 -1.303512 7.079297 3.446880 16 6 0 -1.463217 7.860755 5.798665 17 6 0 -2.194722 7.255847 8.035730 18 6 0 -0.875996 7.013136 7.769628 19 6 0 2.938084 4.698480 11.320617 20 6 0 0.107485 6.424506 8.696819 21 6 0 -0.142970 6.372178 10.074300 22 6 0 0.779624 5.804032 10.938440 23 6 0 1.975780 5.285921 10.427746 24 6 0 2.242405 5.340311 9.055406 25 6 0 1.310181 5.907545 8.199314 26 6 0 0.060976 9.664510 2.744028 27 6 0 1.175184 9.353315 1.965691 28 6 0 1.265676 9.842713 0.671713 29 6 0 0.286417 10.641224 0.103406 30 6 0 -0.830067 10.957728 0.870912 31 6 0 -0.920388 10.467531 2.162849 32 1 0 4.075894 11.808375 5.891472 33 1 0 0.775088 12.536833 3.457813 34 1 0 0.974040 7.975480 5.303709 35 1 0 -2.195512 8.928137 4.118695 36 1 0 -2.751244 7.051296 8.938269 37 1 0 -1.057053 6.792789 10.479320 38 1 0 0.584439 5.766654 12.004082 39 1 0 3.171399 4.937526 8.667988 40 1 0 1.505815 5.947173 7.134046 41 1 0 1.965552 8.736552 2.373457 42 1 0 0.399752 11.002917 -0.911411 43 1 0 -1.629386 11.578526 0.483777 44 1 0 -0.934960 11.038156 4.903614 45 1 0 -0.171366 10.052817 6.171529 46 1 0 -0.415549 6.478918 3.655473 47 1 0 -2.191348 6.465065 3.611102 48 1 0 -1.283053 7.385939 2.398709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828170 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660605 4.226025 4.800401 0.000000 5 N 5.455289 3.838113 5.507739 2.827810 0.000000 6 N 5.987429 5.141102 6.077856 3.061660 1.348118 7 N 7.641819 5.254453 5.409436 4.440964 2.188837 8 N 2.555513 5.213982 7.458666 2.799584 4.384090 9 N 9.343840 12.639388 13.279071 9.057032 10.180038 10 C 7.260259 5.787316 5.977409 4.017288 2.082093 11 C 6.584156 3.950448 5.078056 3.766723 1.345158 12 C 4.072539 2.987899 5.803115 2.416296 1.449815 13 C 4.022204 2.863043 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723242 3.831239 5.624570 2.928054 5.027438 16 C 1.734138 4.173687 7.184936 2.957890 4.272066 17 C 1.716966 6.252769 9.556597 5.014986 5.939363 18 C 2.539539 6.282221 8.832142 4.118084 5.355382 19 C 8.188733 11.525848 12.375363 8.027985 9.185143 20 C 3.984525 7.575249 9.555709 4.800776 6.068193 21 C 4.696682 8.645357 10.901414 6.118888 7.058531 22 C 6.071701 9.877381 11.715789 7.007534 7.969284 23 C 6.755380 10.156756 11.317769 6.807935 8.010957 24 C 6.293532 9.271133 10.030412 5.656830 7.155560 25 C 4.977564 7.949344 9.076234 4.519329 6.131916 26 C 5.240803 2.369273 3.620454 2.355725 2.961842 27 C 6.417440 3.621024 2.346354 2.650531 3.586603 28 C 7.575739 4.072242 1.343883 4.036205 4.584344 29 C 7.801800 3.615427 2.349590 4.946933 5.053990 30 C 6.868866 2.344345 3.607688 4.795048 4.629468 31 C 5.549011 1.353488 4.062822 3.679078 3.618724 32 H 8.065539 6.861430 6.600047 4.739153 3.123391 33 H 6.732181 3.330855 4.886835 4.254885 2.134255 34 H 4.165838 4.768315 5.749158 0.974487 3.208514 35 H 2.834388 2.249317 6.202163 3.358433 4.122747 36 H 2.452842 7.155907 10.634505 6.078703 6.864746 37 H 4.417749 8.636827 11.407291 6.614384 7.304901 38 H 6.771129 10.731999 12.757821 8.028017 8.818048 39 H 7.120633 9.729162 9.894344 5.846653 7.485677 40 H 4.918511 7.346176 8.078807 3.670827 5.633222 41 H 6.582536 4.511701 2.585917 2.263209 3.717505 42 H 8.834258 4.505995 2.589134 5.989905 6.016348 43 H 7.291730 2.556625 4.508636 5.761144 5.359456 44 H 4.094911 2.295666 6.138469 3.359540 2.079135 45 H 3.531302 3.836596 6.740430 2.705963 2.048109 46 H 4.207380 4.672500 5.544716 2.582346 5.136042 47 H 3.481036 4.401243 6.593748 3.918550 5.940806 48 H 4.619203 3.528298 4.881607 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480034 6.441587 0.000000 9 N 9.223969 11.339090 7.628600 0.000000 10 C 1.319563 1.359513 5.767872 10.032281 0.000000 11 C 2.201658 1.320655 5.660859 11.374546 2.088853 12 C 2.435474 3.602588 3.348132 10.005416 3.474939 13 C 3.281374 4.363516 2.969813 10.016476 4.256129 14 C 4.615287 5.856740 2.477467 10.048949 5.712044 15 C 5.708670 6.852988 3.164517 10.350912 6.722453 16 C 4.747660 6.427107 1.301697 8.885677 6.006791 17 C 6.097396 8.073811 2.308074 7.753216 7.414501 18 C 5.302285 7.401654 1.381215 6.860055 6.610102 19 C 8.297575 10.464221 6.488057 1.157923 9.187721 20 C 5.691019 7.916376 2.466482 5.385898 6.925229 21 C 6.608374 8.852975 3.731767 4.830890 7.807030 22 C 7.329931 9.584174 4.877058 3.508247 8.427450 23 C 7.240685 9.462979 5.082480 2.596093 8.245750 24 C 6.413270 8.591771 4.250747 3.508571 7.413380 25 C 5.582518 7.775949 2.869331 4.832121 6.708480 26 C 3.968309 4.256371 4.434242 11.372205 4.565967 27 C 4.311126 4.309571 5.216734 11.585265 4.639789 28 C 5.375118 4.839162 6.565202 12.913992 5.453555 29 C 6.067559 5.298174 7.223699 13.977671 6.132612 30 C 5.829438 5.251074 6.683905 13.809456 6.076241 31 C 4.847106 4.747991 5.348177 12.569027 5.340841 32 H 2.099620 2.152030 6.400545 9.769074 1.080735 33 H 3.229964 2.150778 6.133719 12.302771 3.150000 34 H 3.214230 4.975281 1.978810 8.181429 4.336946 35 H 5.108547 6.101515 3.321216 10.943656 6.142898 36 H 6.973741 8.972754 3.350893 7.706275 8.279869 37 H 6.978648 9.172651 4.068936 5.637101 8.201968 38 H 8.164114 10.401651 5.836388 3.487564 9.233928 39 H 6.664922 8.738121 4.893312 3.488211 7.544194 40 H 5.159514 7.245794 2.520742 5.647924 6.255939 41 H 4.110612 4.391351 4.985261 10.809137 4.449004 42 H 7.004080 6.004900 8.298797 14.987975 6.940476 43 H 6.626215 5.929050 7.431466 14.701838 6.849617 44 H 3.264196 3.971171 4.035042 10.905862 4.128819 45 H 2.521363 4.196575 2.733513 9.136742 3.756064 46 H 5.583209 6.871280 2.968481 9.613203 6.584471 47 H 6.623725 7.853547 3.464638 10.531507 7.699701 48 H 6.029651 6.830779 4.169508 11.308966 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956854 2.518806 1.506662 2.483360 17 C 7.216271 4.762576 4.810665 3.914175 4.677923 18 C 6.680764 4.355654 4.268649 3.669757 4.344341 19 C 10.414345 8.933199 8.936973 8.922581 9.255008 20 C 7.407962 5.334023 5.287195 4.936577 5.475540 21 C 8.397031 6.366907 6.524193 6.143354 6.765322 22 C 9.283894 7.446789 7.594066 7.342834 7.879672 23 C 9.285047 7.636606 7.628441 7.536992 7.918488 24 C 8.402412 6.804441 6.607898 6.600028 6.859532 25 C 7.418010 5.607317 5.350914 5.237115 5.548876 26 C 3.205112 2.506558 1.523983 2.531169 3.006518 27 C 3.592665 3.568736 2.536958 3.623768 3.675461 28 C 4.221048 4.698754 3.806972 4.768907 4.683881 29 C 4.521344 5.054382 4.348103 5.121335 5.137510 30 C 4.214368 4.367900 3.843128 4.414495 4.679956 31 C 3.558724 3.090519 2.553833 3.112252 3.643576 32 H 3.132448 4.460835 5.181550 6.618657 7.568237 33 H 1.081515 2.856902 3.537617 4.810541 5.839982 34 H 4.348330 2.645102 1.931029 2.509856 3.072166 35 H 4.877061 2.762448 2.165316 1.092984 2.159909 36 H 8.138805 5.719158 5.868626 4.950110 5.679090 37 H 8.632395 6.514078 6.807148 6.304154 7.042588 38 H 10.122767 8.306458 8.554149 8.274268 8.860762 39 H 8.657358 7.268978 6.957109 7.080306 7.202222 40 H 6.864717 5.126912 4.639033 4.612804 4.771711 41 H 3.905898 3.820642 2.739645 3.875089 3.819098 42 H 5.344985 6.099398 5.431038 6.173130 6.106603 43 H 4.867586 5.044416 4.688194 5.085133 5.397150 44 H 2.736170 1.091211 2.188950 2.810632 4.234438 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001216 4.198179 2.769847 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092017 48 H 5.788071 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715927 3.024290 2.501933 3.721218 1.401042 22 C 5.973084 4.402298 3.774173 2.455047 2.421078 23 C 6.315447 5.195714 4.263976 1.438170 2.789805 24 C 5.539913 4.939344 3.765103 2.455014 2.421146 25 C 4.155704 3.758859 2.487233 3.722156 1.400442 26 C 3.861024 6.236340 5.758850 10.319743 6.777575 27 C 4.886777 7.252655 6.585549 10.596695 7.417951 28 C 6.136827 8.537855 7.935594 11.944004 8.799311 29 C 6.574816 8.974329 8.560677 12.968167 9.573896 30 C 5.854474 8.179292 7.946961 12.750431 9.092521 31 C 4.506562 6.813924 6.585650 11.490625 7.752119 32 H 6.802504 8.040148 7.144438 9.017806 7.252881 33 H 5.688172 7.593807 7.199240 11.311146 8.077959 34 H 2.489651 4.245334 3.229473 7.127368 3.830096 35 H 2.120816 4.259074 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209917 6.601499 2.936579 37 H 4.818096 2.734931 2.724659 4.588577 2.160808 38 H 6.861876 5.068457 4.649429 2.673530 3.405619 39 H 6.185302 5.879594 4.636445 2.673578 3.405806 40 H 3.776267 4.027362 2.685753 4.597608 2.150682 41 H 4.924990 7.180647 6.337446 9.864255 6.984474 42 H 7.639958 10.041074 9.638793 13.993269 10.647317 43 H 6.488256 8.719928 8.630991 13.624754 9.850620 44 H 3.343060 5.069813 4.941487 9.816817 6.063074 45 H 2.571584 3.923296 3.505722 8.052994 4.429390 46 H 2.756875 4.791214 4.174167 8.554020 5.068698 47 H 2.695099 4.494739 4.395892 9.427011 5.581291 48 H 3.437675 5.711748 5.399208 10.229413 6.521054 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038280 9.086701 9.048649 7.955553 6.740582 27 C 8.739236 9.657334 9.422899 8.216278 7.123876 28 C 10.121143 11.043227 10.791144 9.566187 8.494251 29 C 10.854854 11.876011 11.752669 10.586023 9.433956 30 C 10.305422 11.423957 11.461904 10.391410 9.153714 31 C 8.942447 10.082126 10.175726 9.154179 7.887193 32 H 8.052770 8.508196 8.217704 7.430209 6.913399 33 H 9.089759 10.064314 10.129036 9.234501 8.167962 34 H 5.155272 6.041786 5.873072 4.756900 3.574055 35 H 6.798168 8.069720 8.394614 7.545776 6.169709 36 H 2.924870 4.245395 5.261165 5.279937 4.283619 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130445 8.762336 7.500637 6.509485 42 H 11.934159 12.945720 12.796265 11.610251 10.478406 43 H 11.013339 12.183927 12.307584 11.286227 10.016515 44 H 7.009607 8.170372 8.489797 7.732947 6.498112 45 H 5.364656 6.456005 6.741582 6.029159 4.846666 46 H 6.425499 7.411176 7.280480 6.125392 4.893986 47 H 6.780665 7.934326 8.076013 7.110815 5.798553 48 H 7.825740 8.926593 8.916026 7.805451 6.523613 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463808 6.245561 7.015988 7.070932 33 H 3.044616 3.538543 3.906572 3.883835 3.429599 34 H 3.199762 3.616801 5.002699 5.884060 5.638998 35 H 2.742936 4.022163 4.969704 5.021672 4.065929 36 H 7.287392 8.326642 9.605394 10.008485 9.166972 37 H 8.326555 9.166300 10.530255 11.147868 10.474719 38 H 10.060611 10.676254 12.062376 12.863760 12.365094 39 H 8.192217 8.270723 9.572516 10.686784 10.632449 40 H 5.931140 6.198630 7.549480 8.541133 8.353973 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347507 3.694313 4.800464 5.516768 5.290117 47 H 4.007646 4.731057 5.656812 5.990288 5.435600 48 H 2.667872 3.178208 3.938816 4.281184 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972134 4.165174 0.000000 34 H 4.434431 4.965687 4.924719 0.000000 35 H 2.796607 7.125240 4.720585 3.515377 0.000000 36 H 7.805703 8.861297 8.518306 5.286008 5.201890 37 H 9.093190 8.517722 9.254855 5.684281 6.805391 38 H 11.009660 9.276672 10.904604 7.065812 8.938816 39 H 9.467868 7.465636 9.520384 5.037453 8.088559 40 H 7.143732 6.519431 7.581047 2.783334 5.628350 41 H 3.371838 5.125044 4.127368 3.185703 4.516306 42 H 3.388287 7.774446 4.645847 6.937067 6.028439 43 H 2.134542 7.864237 3.942681 6.556791 4.534059 44 H 2.799574 5.165052 2.694558 3.631025 2.580168 45 H 4.099089 4.604306 3.798732 2.525945 3.094543 46 H 4.288569 7.319553 6.176975 2.624373 3.062927 47 H 4.442129 8.545722 6.759408 3.894349 2.514834 48 H 3.111811 7.776609 5.647066 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304767 0.000000 38 H 4.709172 2.464214 0.000000 39 H 6.294346 4.960115 4.302248 0.000000 40 H 4.753616 4.298165 4.959714 2.479221 0.000000 41 H 8.257421 8.866757 10.172350 7.450355 5.536714 42 H 11.070695 12.230954 13.937809 11.672013 9.566259 43 H 9.655714 11.096924 13.091841 11.581526 9.261086 44 H 5.955869 7.009033 8.972957 8.261380 6.070447 45 H 4.829052 5.474422 7.277439 6.600955 4.538248 46 H 5.804397 6.861118 8.438398 6.353534 4.009348 47 H 5.388493 6.968964 8.867631 7.527585 5.133066 48 H 6.710694 8.105503 9.918306 8.070981 5.680779 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479792 6.126912 4.755449 4.377547 47 H 4.896042 6.910790 6.020252 4.915512 4.848513 48 H 3.518270 5.183749 4.622196 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940538778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000034 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 -0.000002938 -0.000001246 2 9 -0.000000987 -0.000001332 -0.000000270 3 9 0.000001068 0.000002906 0.000000878 4 8 0.000000416 0.000000807 0.000000266 5 7 -0.000002114 0.000000935 0.000000830 6 7 -0.000001968 0.000001265 0.000001152 7 7 -0.000003026 0.000002096 0.000001697 8 7 0.000000452 -0.000000878 -0.000000735 9 7 0.000001197 0.000001263 0.000000066 10 6 -0.000002602 0.000002382 0.000001750 11 6 -0.000002470 0.000001169 0.000001143 12 6 -0.000001495 -0.000000400 0.000000327 13 6 -0.000000116 0.000000112 0.000000003 14 6 0.000000524 -0.000001176 -0.000000571 15 6 0.000001908 -0.000000840 -0.000000865 16 6 0.000000562 -0.000001587 -0.000000691 17 6 0.000000023 -0.000002601 -0.000001039 18 6 0.000000507 -0.000001492 -0.000000867 19 6 0.000001317 0.000000694 0.000000174 20 6 0.000000689 -0.000000963 -0.000000542 21 6 0.000000169 -0.000001456 -0.000000588 22 6 0.000000305 -0.000000905 -0.000000473 23 6 0.000000936 0.000000196 -0.000000213 24 6 0.000001400 0.000000759 -0.000000107 25 6 0.000001194 0.000000198 -0.000000341 26 6 0.000000023 0.000000411 0.000000175 27 6 0.000000487 0.000001507 0.000000474 28 6 0.000000509 0.000001838 0.000000702 29 6 0.000000088 0.000001194 0.000000425 30 6 -0.000000448 0.000000104 0.000000167 31 6 -0.000000428 -0.000000294 0.000000096 32 1 -0.000002830 0.000002954 0.000002022 33 1 -0.000002551 0.000000782 0.000001106 34 1 0.000000543 0.000000577 0.000000066 35 1 0.000000116 -0.000001758 -0.000000768 36 1 0.000000021 -0.000003327 -0.000001359 37 1 -0.000000301 -0.000002312 -0.000000883 38 1 0.000000034 -0.000001337 -0.000000551 39 1 0.000001859 0.000001587 0.000000133 40 1 0.000001529 0.000000599 -0.000000183 41 1 0.000000859 0.000002057 0.000000591 42 1 0.000000128 0.000001518 0.000000588 43 1 -0.000000822 -0.000000449 0.000000031 44 1 -0.000001815 -0.000000892 0.000000123 45 1 -0.000001480 -0.000000532 0.000000175 46 1 0.000002233 -0.000000180 -0.000000744 47 1 0.000002287 -0.000001642 -0.000001330 48 1 0.000001958 -0.000000622 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000048 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 28 DE= 4.46D-11 DEPred=-1.78D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00065 0.00243 0.00339 0.00676 0.00715 Eigenvalues --- 0.00791 0.01027 0.01144 0.01462 0.01659 Eigenvalues --- 0.01764 0.01779 0.01868 0.02073 0.02100 Eigenvalues --- 0.02149 0.02159 0.02175 0.02193 0.02202 Eigenvalues --- 0.02209 0.02214 0.02219 0.02234 0.02242 Eigenvalues --- 0.02260 0.02266 0.02276 0.02292 0.02368 Eigenvalues --- 0.02455 0.02503 0.02762 0.03597 0.04440 Eigenvalues --- 0.04813 0.05088 0.05230 0.05507 0.05569 Eigenvalues --- 0.05666 0.05905 0.06716 0.06882 0.07696 Eigenvalues --- 0.08455 0.08648 0.08857 0.09495 0.12738 Eigenvalues --- 0.15287 0.15551 0.15841 0.15952 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16024 0.16049 0.16318 0.17081 0.17863 Eigenvalues --- 0.18981 0.19906 0.21145 0.22006 0.22149 Eigenvalues --- 0.22770 0.22923 0.23088 0.23579 0.23964 Eigenvalues --- 0.24558 0.24641 0.24782 0.24855 0.25047 Eigenvalues --- 0.25073 0.25125 0.25406 0.25921 0.26867 Eigenvalues --- 0.28175 0.29306 0.30316 0.30549 0.31190 Eigenvalues --- 0.33191 0.34035 0.34449 0.34572 0.34620 Eigenvalues --- 0.34705 0.34843 0.34973 0.35407 0.35466 Eigenvalues --- 0.35496 0.35502 0.35547 0.35587 0.35630 Eigenvalues --- 0.35654 0.35821 0.36095 0.36478 0.37963 Eigenvalues --- 0.38897 0.39408 0.40005 0.42045 0.42538 Eigenvalues --- 0.43015 0.43831 0.45807 0.46072 0.46499 Eigenvalues --- 0.46789 0.46978 0.47414 0.47609 0.47687 Eigenvalues --- 0.48072 0.49602 0.50495 0.52039 0.52559 Eigenvalues --- 0.53080 0.53621 0.54132 0.55985 0.60240 Eigenvalues --- 0.64897 0.67943 1.30189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.54541279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61051 0.38949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04712 0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 -0.00000 0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.018465D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947321 6.664792 2 9 0 -2.011673 10.803077 2.889782 3 9 0 2.350242 9.529781 -0.057542 4 8 0 1.107028 8.410669 4.441998 5 7 0 1.134237 11.170530 5.057578 6 7 0 2.182612 10.901208 5.861193 7 7 0 2.702072 12.555202 4.412918 8 7 0 -0.483035 7.355946 6.490639 9 7 0 3.712663 4.225199 12.039522 10 6 0 3.095543 11.755679 5.439669 11 6 0 1.462556 12.152700 4.199090 12 6 0 -0.086737 10.392882 5.137871 13 6 0 -0.045009 9.172782 4.182602 14 6 0 -1.330229 8.307880 4.366039 15 6 0 -1.303513 7.079299 3.446885 16 6 0 -1.463216 7.860760 5.798669 17 6 0 -2.194721 7.255854 8.035734 18 6 0 -0.875995 7.013139 7.769631 19 6 0 2.938082 4.698469 11.320616 20 6 0 0.107485 6.424506 8.696821 21 6 0 -0.142976 6.372162 10.074301 22 6 0 0.779617 5.804013 10.938439 23 6 0 1.975779 5.285914 10.427746 24 6 0 2.242410 5.340319 9.055408 25 6 0 1.310186 5.907557 8.199316 26 6 0 0.060977 9.664509 2.744028 27 6 0 1.175185 9.353313 1.965692 28 6 0 1.265676 9.842709 0.671713 29 6 0 0.286417 10.641218 0.103404 30 6 0 -0.830067 10.957723 0.870910 31 6 0 -0.920388 10.467529 2.162848 32 1 0 4.075893 11.808386 5.891469 33 1 0 0.775090 12.536830 3.457801 34 1 0 0.974040 7.975483 5.303712 35 1 0 -2.195512 8.928140 4.118698 36 1 0 -2.751243 7.051305 8.938274 37 1 0 -1.057064 6.792763 10.479321 38 1 0 0.584427 5.766622 12.004079 39 1 0 3.171408 4.937544 8.667990 40 1 0 1.505826 5.947196 7.134050 41 1 0 1.965553 8.736551 2.373459 42 1 0 0.399751 11.002908 -0.911414 43 1 0 -1.629387 11.578519 0.483773 44 1 0 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6.252769 9.556597 5.014986 5.939366 18 C 2.539539 6.282223 8.832142 4.118084 5.355387 19 C 8.188733 11.525852 12.375363 8.027987 9.185155 20 C 3.984525 7.575251 9.555709 4.800777 6.068201 21 C 4.696682 8.645365 10.901419 6.118894 7.058549 22 C 6.071701 9.877389 11.715793 7.007539 7.969303 23 C 6.755381 10.156759 11.317769 6.807937 8.010968 24 C 6.293533 9.271132 10.030407 5.656827 7.155561 25 C 4.977564 7.949341 9.076229 4.519324 6.131913 26 C 5.240802 2.369273 3.620454 2.355725 2.961841 27 C 6.417440 3.621024 2.346354 2.650531 3.586602 28 C 7.575739 4.072242 1.343883 4.036205 4.584343 29 C 7.801800 3.615427 2.349590 4.946933 5.053989 30 C 6.868865 2.344345 3.607688 4.795048 4.629467 31 C 5.549010 1.353487 4.062822 3.679077 3.618723 32 H 8.065538 6.861430 6.600050 4.739157 3.123391 33 H 6.732180 3.330854 4.886828 4.254882 2.134255 34 H 4.165837 4.768315 5.749158 0.974487 3.208515 35 H 2.834388 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155907 10.634505 6.078703 6.864748 37 H 4.417748 8.636839 11.407300 6.614393 7.304926 38 H 6.771129 10.732009 12.757828 8.028025 8.818072 39 H 7.120634 9.729157 9.894335 5.846647 7.485670 40 H 4.918512 7.346168 8.078797 3.670816 5.633208 41 H 6.582536 4.511701 2.585917 2.263209 3.717504 42 H 8.834258 4.505995 2.589134 5.989905 6.016347 43 H 7.291730 2.556625 4.508636 5.761144 5.359455 44 H 4.094910 2.295666 6.138469 3.359540 2.079135 45 H 3.531302 3.836596 6.740430 2.705963 2.048109 46 H 4.207381 4.672498 5.544715 2.582346 5.136042 47 H 3.481038 4.401241 6.593747 3.918550 5.940806 48 H 4.619204 3.528295 4.881607 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480039 6.441591 0.000000 9 N 9.223984 11.339106 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032298 0.000000 11 C 2.201658 1.320655 5.660862 11.374560 2.088853 12 C 2.435474 3.602588 3.348136 10.005425 3.474939 13 C 3.281375 4.363516 2.969814 10.016480 4.256130 14 C 4.615289 5.856740 2.477467 10.048949 5.712045 15 C 5.708672 6.852988 3.164516 10.350909 6.722455 16 C 4.747662 6.427108 1.301697 8.885677 6.006793 17 C 6.097399 8.073814 2.308074 7.753216 7.414504 18 C 5.302291 7.401659 1.381215 6.860055 6.610107 19 C 8.297589 10.464236 6.488058 1.157923 9.187738 20 C 5.691028 7.916385 2.466482 5.385898 6.925239 21 C 6.608395 8.852996 3.731769 4.830890 7.807052 22 C 7.329953 9.584196 4.877059 3.508247 8.427473 23 C 7.240698 9.462991 5.082480 2.596093 8.245765 24 C 6.413272 8.591771 4.250746 3.508571 7.413382 25 C 5.582516 7.775946 2.869329 4.832122 6.708478 26 C 3.968309 4.256370 4.434243 11.372208 4.565968 27 C 4.311127 4.309570 5.216734 11.585266 4.639790 28 C 5.375118 4.839160 6.565202 12.913994 5.453556 29 C 6.067560 5.298173 7.223700 13.977673 6.132613 30 C 5.829439 5.251073 6.683905 13.809459 6.076241 31 C 4.847106 4.747990 5.348178 12.569030 5.340841 32 H 2.099620 2.152030 6.400551 9.769095 1.080735 33 H 3.229964 2.150778 6.133721 12.302782 3.150000 34 H 3.214233 4.975282 1.978811 8.181431 4.336950 35 H 5.108547 6.101514 3.321216 10.943657 6.142899 36 H 6.973743 8.972757 3.350893 7.706276 8.279871 37 H 6.978676 9.172679 4.068939 5.637101 8.201997 38 H 8.164142 10.401681 5.836390 3.487564 9.233958 39 H 6.664916 8.738114 4.893310 3.488211 7.544188 40 H 5.159499 7.245779 2.520738 5.647925 6.255925 41 H 4.110613 4.391349 4.985261 10.809138 4.449006 42 H 7.004081 6.004899 8.298797 14.987977 6.940477 43 H 6.626215 5.929049 7.431466 14.701841 6.849617 44 H 3.264195 3.971171 4.035045 10.905872 4.128818 45 H 2.521362 4.196575 2.733518 9.136752 3.756064 46 H 5.583212 6.871280 2.968480 9.613198 6.584474 47 H 6.623726 7.853547 3.464636 10.531501 7.699703 48 H 6.029653 6.830778 4.169507 11.308963 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956855 2.518806 1.506662 2.483360 17 C 7.216274 4.762578 4.810665 3.914175 4.677923 18 C 6.680768 4.355657 4.268650 3.669757 4.344339 19 C 10.414358 8.933207 8.936976 8.922581 9.255005 20 C 7.407969 5.334028 5.287197 4.936577 5.475537 21 C 8.397049 6.366921 6.524200 6.143356 6.765318 22 C 9.283913 7.446803 7.594073 7.342836 7.879668 23 C 9.285058 7.636614 7.628444 7.536993 7.918485 24 C 8.402411 6.804440 6.607896 6.600026 6.859530 25 C 7.418007 5.607315 5.350911 5.237113 5.548874 26 C 3.205109 2.506558 1.523983 2.531169 3.006518 27 C 3.592661 3.568736 2.536958 3.623769 3.675461 28 C 4.221044 4.698753 3.806972 4.768907 4.683881 29 C 4.521341 5.054382 4.348103 5.121335 5.137509 30 C 4.214365 4.367899 3.843128 4.414494 4.679954 31 C 3.558722 3.090519 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181551 6.618659 7.568240 33 H 1.081515 2.856902 3.537614 4.810539 5.839978 34 H 4.348330 2.645103 1.931029 2.509856 3.072166 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138807 5.719159 5.868627 4.950110 5.679090 37 H 8.632421 6.514098 6.807159 6.304158 7.042585 38 H 10.122794 8.306477 8.554158 8.274271 8.860757 39 H 8.657350 7.268973 6.957104 7.080303 7.202220 40 H 6.864702 5.126901 4.639024 4.612800 4.771711 41 H 3.905894 3.820642 2.739645 3.875089 3.819099 42 H 5.344982 6.099398 5.431038 6.173129 6.106602 43 H 4.867584 5.044416 4.688193 5.085132 5.397148 44 H 2.736171 1.091211 2.188950 2.810632 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188949 46 H 6.001214 4.198180 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939346 3.765103 2.455015 2.421146 25 C 4.155703 3.758861 2.487233 3.722156 1.400442 26 C 3.861024 6.236341 5.758851 10.319745 6.777576 27 C 4.886777 7.252655 6.585550 10.596696 7.417951 28 C 6.136827 8.537855 7.935595 11.944005 8.799311 29 C 6.574816 8.974329 8.560677 12.968169 9.573897 30 C 5.854474 8.179292 7.946962 12.750433 9.092522 31 C 4.506562 6.813925 6.585651 11.490628 7.752120 32 H 6.802506 8.040150 7.144444 9.017825 7.252891 33 H 5.688172 7.593810 7.199244 11.311157 8.077966 34 H 2.489651 4.245334 3.229473 7.127370 3.830097 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734928 2.724660 4.588576 2.160808 38 H 6.861878 5.068455 4.649429 2.673530 3.405619 39 H 6.185300 5.879596 4.636445 2.673578 3.405806 40 H 3.776265 4.027364 2.685753 4.597608 2.150682 41 H 4.924990 7.180648 6.337446 9.864255 6.984474 42 H 7.639958 10.041074 9.638793 13.993270 10.647318 43 H 6.488256 8.719928 8.630992 13.624757 9.850621 44 H 3.343061 5.069815 4.941492 9.816826 6.063080 45 H 2.571585 3.923299 3.505727 8.053004 4.429397 46 H 2.756875 4.791214 4.174166 8.554016 5.068696 47 H 2.695099 4.494738 4.395890 9.427005 5.581287 48 H 3.437675 5.711747 5.399207 10.229409 6.521052 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038286 9.086707 9.048651 7.955551 6.740577 27 C 8.739242 9.657339 9.422900 8.216274 7.123871 28 C 10.121148 11.043232 10.791145 9.566183 8.494246 29 C 10.854860 11.876017 11.752670 10.586019 9.433951 30 C 10.305429 11.423964 11.461907 10.391407 9.153710 31 C 8.942454 10.082132 10.175729 9.154177 7.887189 32 H 8.052792 8.508222 8.217720 7.430212 6.913398 33 H 9.089776 10.064332 10.129045 9.234500 8.167958 34 H 5.155277 6.041791 5.873073 4.756897 3.574051 35 H 6.798171 8.069723 8.394615 7.545774 6.169707 36 H 2.924867 4.245394 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130450 8.762337 7.500632 6.509480 42 H 11.934165 12.945726 12.796266 11.610247 10.478402 43 H 11.013346 12.183934 12.307587 11.286225 10.016512 44 H 7.009622 8.170386 8.489805 7.732947 6.498110 45 H 5.364672 6.456021 6.741591 6.029160 4.846665 46 H 6.425495 7.411171 7.280476 6.125390 4.893985 47 H 6.780658 7.934319 8.076008 7.110814 5.798553 48 H 7.825737 8.926590 8.916023 7.805449 6.523611 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463810 6.245564 7.015989 7.070933 33 H 3.044611 3.538537 3.906565 3.883829 3.429594 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287393 8.326642 9.605394 10.008485 9.166972 37 H 8.326566 9.166309 10.530264 11.147878 10.474730 38 H 10.060620 10.676262 12.062384 12.863769 12.365103 39 H 8.192210 8.270715 9.572508 10.686777 10.632442 40 H 5.931130 6.198620 7.549470 8.541123 8.353963 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347506 3.694313 4.800463 5.516766 5.290116 47 H 4.007645 4.731057 5.656812 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965691 4.924718 0.000000 35 H 2.796607 7.125241 4.720583 3.515377 0.000000 36 H 7.805704 8.861299 8.518308 5.286008 5.201890 37 H 9.093201 8.517752 9.254881 5.684289 6.805396 38 H 11.009670 9.276705 10.904629 7.065818 8.938819 39 H 9.467862 7.465630 9.520376 5.037447 8.088557 40 H 7.143723 6.519417 7.581032 2.783322 5.628346 41 H 3.371838 5.125047 4.127362 3.185703 4.516307 42 H 3.388287 7.774448 4.645841 6.937067 6.028439 43 H 2.134542 7.864237 3.942678 6.556791 4.534059 44 H 2.799574 5.165051 2.694559 3.631026 2.580168 45 H 4.099089 4.604305 3.798733 2.525946 3.094544 46 H 4.288567 7.319558 6.176971 2.624374 3.062927 47 H 4.442127 8.545725 6.759405 3.894349 2.514834 48 H 3.111809 7.776612 5.647060 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866765 10.172357 7.450347 5.536703 42 H 11.070695 12.230964 13.937818 11.672005 9.566249 43 H 9.655714 11.096936 13.091851 11.581519 9.261077 44 H 5.955871 7.009054 8.972976 8.261375 6.070437 45 H 4.829055 5.474444 7.277459 6.600951 4.538237 46 H 5.804397 6.861113 8.438393 6.353533 4.009349 47 H 5.388493 6.968955 8.867622 7.527586 5.133070 48 H 6.710693 8.105501 9.918302 8.070979 5.680779 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552397 7.169163 6.066641 1.778082 0.000000 46 H 3.522800 6.479790 6.126910 4.755449 4.377548 47 H 4.896043 6.910789 6.020250 4.915511 4.848514 48 H 3.518272 5.183748 4.622193 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938790657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000017 -0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1315 723. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 786. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000038 -0.000002960 -0.000001232 2 9 -0.000001009 -0.000001303 -0.000000262 3 9 0.000001014 0.000002915 0.000000928 4 8 0.000000418 0.000000854 0.000000257 5 7 -0.000002014 0.000000660 0.000000901 6 7 -0.000002084 0.000001474 0.000001194 7 7 -0.000002951 0.000002188 0.000001724 8 7 0.000000645 -0.000000974 -0.000000500 9 7 0.000001274 0.000001256 0.000000133 10 6 -0.000002593 0.000002180 0.000001642 11 6 -0.000002551 0.000001268 0.000001231 12 6 -0.000001368 -0.000000257 0.000000263 13 6 -0.000000076 -0.000000039 0.000000080 14 6 0.000000552 -0.000001103 -0.000000626 15 6 0.000001852 -0.000000883 -0.000000892 16 6 0.000000390 -0.000001502 -0.000000762 17 6 0.000000202 -0.000002654 -0.000001146 18 6 0.000000455 -0.000001496 -0.000000756 19 6 0.000001275 0.000000676 0.000000137 20 6 0.000000602 -0.000000930 -0.000000551 21 6 0.000000189 -0.000001425 -0.000000708 22 6 0.000000233 -0.000000820 -0.000000430 23 6 0.000000941 0.000000214 -0.000000230 24 6 0.000001382 0.000000731 -0.000000246 25 6 0.000001165 0.000000168 -0.000000278 26 6 -0.000000016 0.000000396 0.000000163 27 6 0.000000513 0.000001477 0.000000463 28 6 0.000000569 0.000001861 0.000000575 29 6 0.000000063 0.000001197 0.000000499 30 6 -0.000000428 0.000000108 0.000000157 31 6 -0.000000471 -0.000000256 -0.000000023 32 1 -0.000002811 0.000002941 0.000002015 33 1 -0.000002600 0.000000833 0.000001077 34 1 0.000000499 0.000000568 0.000000069 35 1 0.000000119 -0.000001754 -0.000000762 36 1 0.000000032 -0.000003311 -0.000001392 37 1 -0.000000257 -0.000002284 -0.000000862 38 1 0.000000056 -0.000001293 -0.000000521 39 1 0.000001859 0.000001547 0.000000136 40 1 0.000001533 0.000000551 -0.000000183 41 1 0.000000863 0.000002035 0.000000607 42 1 0.000000136 0.000001518 0.000000595 43 1 -0.000000808 -0.000000453 0.000000048 44 1 -0.000001867 -0.000000914 0.000000144 45 1 -0.000001502 -0.000000570 0.000000176 46 1 0.000002277 -0.000000193 -0.000000720 47 1 0.000002301 -0.000001628 -0.000001322 48 1 0.000001957 -0.000000610 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000033 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 29 DE= 1.68D-11 DEPred=-8.02D-12 R=-2.10D+00 Trust test=-2.10D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00239 0.00331 0.00485 0.00646 Eigenvalues --- 0.00742 0.00957 0.01044 0.01368 0.01642 Eigenvalues --- 0.01734 0.01773 0.01858 0.02067 0.02100 Eigenvalues --- 0.02147 0.02157 0.02171 0.02193 0.02202 Eigenvalues --- 0.02208 0.02212 0.02219 0.02234 0.02240 Eigenvalues --- 0.02259 0.02266 0.02276 0.02279 0.02352 Eigenvalues --- 0.02381 0.02489 0.02750 0.03581 0.04451 Eigenvalues --- 0.04800 0.05040 0.05130 0.05490 0.05557 Eigenvalues --- 0.05663 0.05880 0.06728 0.06891 0.07685 Eigenvalues --- 0.08444 0.08545 0.08704 0.09410 0.12702 Eigenvalues --- 0.14986 0.15514 0.15893 0.15935 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16023 0.16051 0.16316 0.17163 0.17852 Eigenvalues --- 0.18940 0.19858 0.20681 0.21973 0.22119 Eigenvalues --- 0.22734 0.22902 0.23026 0.23559 0.23873 Eigenvalues --- 0.24487 0.24613 0.24816 0.24931 0.25057 Eigenvalues --- 0.25082 0.25142 0.25540 0.25911 0.27030 Eigenvalues --- 0.28065 0.29314 0.30310 0.30465 0.31111 Eigenvalues --- 0.33178 0.33961 0.34376 0.34569 0.34601 Eigenvalues --- 0.34694 0.34791 0.34972 0.35401 0.35467 Eigenvalues --- 0.35496 0.35505 0.35545 0.35582 0.35616 Eigenvalues --- 0.35668 0.35810 0.36085 0.36322 0.37829 Eigenvalues --- 0.38926 0.39371 0.40188 0.42130 0.42543 Eigenvalues --- 0.43059 0.43834 0.45804 0.46004 0.46517 Eigenvalues --- 0.46690 0.46981 0.47380 0.47473 0.47666 Eigenvalues --- 0.48067 0.49567 0.50355 0.51514 0.52505 Eigenvalues --- 0.52884 0.53617 0.54096 0.55961 0.60234 Eigenvalues --- 0.64809 0.68028 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.10987945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.12629507D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 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0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D92 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D95 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.712942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947329 6.664792 2 9 0 -2.011673 10.803075 2.889782 3 9 0 2.350248 9.529789 -0.057539 4 8 0 1.107030 8.410668 4.441997 5 7 0 1.134230 11.170529 5.057583 6 7 0 2.182609 10.901204 5.861191 7 7 0 2.702057 12.555212 4.412927 8 7 0 -0.483036 7.355936 6.490633 9 7 0 3.712664 4.225204 12.039521 10 6 0 3.095536 11.755680 5.439668 11 6 0 1.462541 12.152708 4.199103 12 6 0 -0.086741 10.392876 5.137875 13 6 0 -0.045009 9.172778 4.182601 14 6 0 -1.330228 8.307873 4.366034 15 6 0 -1.303504 7.079292 3.446880 16 6 0 -1.463216 7.860754 5.798664 17 6 0 -2.194718 7.255863 8.035734 18 6 0 -0.875995 7.013138 7.769628 19 6 0 2.938082 4.698471 11.320614 20 6 0 0.107485 6.424504 8.696819 21 6 0 -0.142964 6.372188 10.074301 22 6 0 0.779629 5.804041 10.938440 23 6 0 1.975778 5.285914 10.427744 24 6 0 2.242396 5.340291 9.055402 25 6 0 1.310173 5.907528 8.199310 26 6 0 0.060978 9.664509 2.744029 27 6 0 1.175187 9.353316 1.965694 28 6 0 1.265680 9.842714 0.671716 29 6 0 0.286422 10.641224 0.103408 30 6 0 -0.830064 10.957727 0.870912 31 6 0 -0.920386 10.467529 2.162849 32 1 0 4.075889 11.808386 5.891463 33 1 0 0.775069 12.536843 3.457821 34 1 0 0.974041 7.975478 5.303709 35 1 0 -2.195511 8.928130 4.118690 36 1 0 -2.751238 7.051321 8.938276 37 1 0 -1.057041 6.792812 10.479323 38 1 0 0.584449 5.766672 12.004083 39 1 0 3.171385 4.937494 8.667982 40 1 0 1.505802 5.947146 7.134042 41 1 0 1.965555 8.736553 2.373461 42 1 0 0.399758 11.002917 -0.911410 43 1 0 -1.629383 11.578524 0.483776 44 1 0 -0.934966 11.038151 4.903618 45 1 0 -0.171366 10.052814 6.171530 46 1 0 -0.415539 6.478915 3.655476 47 1 0 -2.191339 6.465058 3.611100 48 1 0 -1.283042 7.385932 2.398709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828162 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455274 3.838110 5.507739 2.827811 0.000000 6 N 5.987418 5.141099 6.077848 3.061658 1.348118 7 N 7.641803 5.254446 5.409438 4.440969 2.188837 8 N 2.555513 5.213984 7.458665 2.799586 4.384097 9 N 9.343841 12.639389 13.279068 9.057031 10.180046 10 C 7.260247 5.787310 5.977401 4.017289 2.082093 11 C 6.584138 3.950442 5.078063 3.766729 1.345158 12 C 4.072524 2.987900 5.803116 2.416295 1.449815 13 C 4.022198 2.863043 4.882980 1.405451 2.479356 14 C 2.842614 2.978208 5.882769 2.440607 3.840130 15 C 3.723252 3.831243 5.624570 2.928053 5.027438 16 C 1.734138 4.173686 7.184935 2.957890 4.272066 17 C 1.716966 6.252763 9.556595 5.014983 5.939352 18 C 2.539539 6.282220 8.832141 4.118083 5.355381 19 C 8.188733 11.525849 12.375360 8.027984 9.185150 20 C 3.984525 7.575248 9.555708 4.800775 6.068196 21 C 4.696682 8.645354 10.901409 6.118883 7.058524 22 C 6.071701 9.877379 11.715784 7.007530 7.969280 23 C 6.755381 10.156757 11.317767 6.807935 8.010963 24 C 6.293532 9.271137 10.030414 5.656834 7.155576 25 C 4.977564 7.949347 9.076237 4.519334 6.131932 26 C 5.240798 2.369274 3.620454 2.355725 2.961841 27 C 6.417437 3.621025 2.346354 2.650530 3.586603 28 C 7.575736 4.072242 1.343883 4.036205 4.584343 29 C 7.801797 3.615427 2.349590 4.946932 5.053988 30 C 6.868861 2.344345 3.607688 4.795048 4.629465 31 C 5.549005 1.353488 4.062822 3.679078 3.618721 32 H 8.065528 6.861424 6.600035 4.739152 3.123391 33 H 6.732161 3.330848 4.886851 4.254893 2.134255 34 H 4.165835 4.768316 5.749157 0.974487 3.208519 35 H 2.834388 2.249318 6.202161 3.358433 4.122748 36 H 2.452842 7.155900 10.634503 6.078699 6.864731 37 H 4.417749 8.636820 11.407283 6.614376 7.304885 38 H 6.771130 10.731994 12.757814 8.028010 8.818039 39 H 7.120633 9.729168 9.894349 5.846661 7.485700 40 H 4.918511 7.346184 8.078814 3.670839 5.633248 41 H 6.582534 4.511701 2.585917 2.263208 3.717506 42 H 8.834255 4.505995 2.589134 5.989904 6.016345 43 H 7.291725 2.556625 4.508636 5.761144 5.359452 44 H 4.094889 2.295668 6.138474 3.359540 2.079135 45 H 3.531287 3.836599 6.740429 2.705961 2.048109 46 H 4.207390 4.672504 5.544717 2.582345 5.136043 47 H 3.481053 4.401247 6.593746 3.918549 5.940806 48 H 4.619213 3.528303 4.881605 3.307197 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480044 6.441596 0.000000 9 N 9.223980 11.339105 7.628600 0.000000 10 C 1.319563 1.359513 5.767882 10.032297 0.000000 11 C 2.201658 1.320655 5.660866 11.374557 2.088853 12 C 2.435474 3.602588 3.348136 10.005418 3.474939 13 C 3.281372 4.363517 2.969814 10.016476 4.256128 14 C 4.615288 5.856741 2.477466 10.048947 5.712044 15 C 5.708668 6.852990 3.164512 10.350905 6.722452 16 C 4.747662 6.427107 1.301697 8.885677 6.006792 17 C 6.097388 8.073800 2.308074 7.753216 7.414493 18 C 5.302287 7.401655 1.381215 6.860055 6.610105 19 C 8.297586 10.464236 6.488057 1.157923 9.187737 20 C 5.691025 7.916383 2.466482 5.385898 6.925238 21 C 6.608371 8.852971 3.731767 4.830890 7.807028 22 C 7.329931 9.584173 4.877058 3.508247 8.427451 23 C 7.240695 9.462991 5.082480 2.596094 8.245764 24 C 6.413292 8.591796 4.250747 3.508571 7.413406 25 C 5.582539 7.775972 2.869331 4.832122 6.708504 26 C 3.968304 4.256370 4.434243 11.372204 4.565962 27 C 4.311120 4.309573 5.216734 11.585263 4.639784 28 C 5.375110 4.839162 6.565202 12.913990 5.453548 29 C 6.067552 5.298169 7.223700 13.977670 6.132602 30 C 5.829432 5.251067 6.683905 13.809456 6.076232 31 C 4.847101 4.747985 5.348178 12.569027 5.340834 32 H 2.099620 2.152030 6.400556 9.769094 1.080735 33 H 3.229964 2.150778 6.133724 12.302779 3.150000 34 H 3.214234 4.975289 1.978811 8.181428 4.336953 35 H 5.108549 6.101514 3.321217 10.943656 6.142899 36 H 6.973730 8.972738 3.350893 7.706276 8.279857 37 H 6.978636 9.172635 4.068935 5.637101 8.201956 38 H 8.164108 10.401644 5.836387 3.487564 9.233922 39 H 6.664952 8.738157 4.893312 3.488211 7.544231 40 H 5.159545 7.245829 2.520742 5.647925 6.255975 41 H 4.110607 4.391357 4.985260 10.809135 4.449001 42 H 7.004072 6.004895 8.298797 14.987974 6.940466 43 H 6.626209 5.929041 7.431466 14.701837 6.849607 44 H 3.264196 3.971170 4.035042 10.905862 4.128819 45 H 2.521364 4.196575 2.733517 9.136742 3.756065 46 H 5.583206 6.871283 2.968474 9.613193 6.584470 47 H 6.623724 7.853549 3.464632 10.531499 7.699701 48 H 6.029648 6.830779 4.169503 11.308958 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755017 2.547398 1.559967 0.000000 15 C 5.827212 3.914054 2.551035 1.534591 0.000000 16 C 5.435028 2.956852 2.518805 1.506662 2.483361 17 C 7.216258 4.762563 4.810660 3.914175 4.677929 18 C 6.680762 4.355649 4.268647 3.669757 4.344340 19 C 10.414355 8.933200 8.936973 8.922580 9.255001 20 C 7.407965 5.334021 5.287194 4.936576 5.475536 21 C 8.397024 6.366899 6.524188 6.143352 6.765320 22 C 9.283890 7.446783 7.594062 7.342833 7.879669 23 C 9.285055 7.636607 7.628440 7.536991 7.918482 24 C 8.402431 6.804448 6.607902 6.600027 6.859523 25 C 7.418029 5.607326 5.350918 5.237115 5.548867 26 C 3.205114 2.506559 1.523983 2.531169 3.006519 27 C 3.592671 3.568737 2.536957 3.623768 3.675460 28 C 4.221052 4.698755 3.806972 4.768906 4.683882 29 C 4.521344 5.054383 4.348103 5.121335 5.137512 30 C 4.214365 4.367900 3.843128 4.414495 4.679959 31 C 3.558721 3.090520 2.553833 3.112252 3.643579 32 H 3.132448 4.460835 5.181548 6.618657 7.568235 33 H 1.081515 2.856902 3.537621 4.810542 5.839987 34 H 4.348338 2.645104 1.931029 2.509855 3.072161 35 H 4.877060 2.762450 2.165317 1.092984 2.159909 36 H 8.138787 5.719142 5.868620 4.950110 5.679098 37 H 8.632378 6.514063 6.807140 6.304153 7.042590 38 H 10.122758 8.306448 8.554143 8.274266 8.860760 39 H 8.657386 7.268991 6.957116 7.080305 7.202210 40 H 6.864746 5.126928 4.639043 4.612804 4.771699 41 H 3.905906 3.820643 2.739644 3.875088 3.819096 42 H 5.344985 6.099399 5.431038 6.173130 6.106605 43 H 4.867580 5.044417 4.688194 5.085133 5.397154 44 H 2.736169 1.091211 2.188950 2.810631 4.234438 45 H 3.312051 1.091443 2.178593 2.765428 4.188948 46 H 6.001220 4.198179 2.769847 2.164863 1.091992 47 H 6.785716 4.710428 3.502155 2.169655 1.092017 48 H 5.788073 4.239797 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715927 3.024290 2.501933 3.721219 1.401042 22 C 5.973083 4.402298 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939344 3.765103 2.455015 2.421146 25 C 4.155704 3.758859 2.487233 3.722156 1.400442 26 C 3.861023 6.236336 5.758849 10.319742 6.777574 27 C 4.886776 7.252652 6.585548 10.596694 7.417949 28 C 6.136827 8.537852 7.935593 11.944003 8.799310 29 C 6.574815 8.974326 8.560675 12.968166 9.573895 30 C 5.854474 8.179288 7.946960 12.750430 9.092520 31 C 4.506561 6.813920 6.585648 11.490625 7.752118 32 H 6.802507 8.040142 7.144443 9.017825 7.252892 33 H 5.688170 7.593792 7.199237 11.311154 8.077961 34 H 2.489651 4.245331 3.229471 7.127368 3.830095 35 H 2.120816 4.259074 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209917 6.601500 2.936579 37 H 4.818096 2.734932 2.724659 4.588577 2.160808 38 H 6.861876 5.068457 4.649429 2.673530 3.405619 39 H 6.185302 5.879594 4.636445 2.673579 3.405806 40 H 3.776268 4.027361 2.685752 4.597609 2.150682 41 H 4.924989 7.180645 6.337444 9.864252 6.984473 42 H 7.639958 10.041071 9.638791 13.993267 10.647316 43 H 6.488256 8.719924 8.630989 13.624754 9.850619 44 H 3.343054 5.069796 4.941480 9.816816 6.063070 45 H 2.571582 3.923282 3.505717 8.052994 4.429387 46 H 2.756875 4.791219 4.174165 8.554010 5.068693 47 H 2.695100 4.494749 4.395893 9.427004 5.581287 48 H 3.437675 5.711753 5.399207 10.229405 6.521050 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038275 9.086697 9.048648 7.955557 6.740585 27 C 8.739231 9.657329 9.422898 8.216281 7.123879 28 C 10.121138 11.043223 10.791142 9.566190 8.494254 29 C 10.854849 11.876006 11.752667 10.586025 9.433959 30 C 10.305418 11.423954 11.461904 10.391413 9.153717 31 C 8.942443 10.082122 10.175726 9.154182 7.887196 32 H 8.052770 8.508200 8.217722 7.430239 6.913427 33 H 9.089750 10.064309 10.129042 9.234518 8.167978 34 H 5.155268 6.041782 5.873071 4.756904 3.574060 35 H 6.798168 8.069720 8.394615 7.545776 6.169709 36 H 2.924870 4.245396 5.261165 5.279936 4.283619 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327006 9.130440 8.762334 7.500639 6.509488 42 H 11.934154 12.945716 12.796264 11.610253 10.478409 43 H 11.013335 12.183924 12.307584 11.286230 10.016519 44 H 7.009596 8.170363 8.489796 7.732952 6.498117 45 H 5.364647 6.455997 6.741582 6.029166 4.846673 46 H 6.425496 7.411170 7.280471 6.125380 4.893975 47 H 6.780666 7.934325 8.076007 7.110804 5.798542 48 H 7.825738 8.926590 8.916019 7.805442 6.523604 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533720 5.463800 6.245551 7.015976 7.070921 33 H 3.044623 3.538557 3.906586 3.883843 3.429600 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022162 4.969702 5.021670 4.065928 36 H 7.287387 8.326639 9.605391 10.008481 9.166967 37 H 8.326547 9.166292 10.530247 11.147860 10.474712 38 H 10.060605 10.676247 12.062369 12.863754 12.365088 39 H 8.192223 8.270729 9.572521 10.686790 10.632454 40 H 5.931148 6.198639 7.549488 8.541140 8.353980 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917409 4.969040 4.034871 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347509 3.694314 4.800466 5.516771 5.290121 47 H 4.007646 4.731056 5.656812 5.990289 5.435602 48 H 2.667873 3.178206 3.938816 4.281185 3.911147 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972134 4.165174 0.000000 34 H 4.434431 4.965693 4.924728 0.000000 35 H 2.796607 7.125241 4.720583 3.515377 0.000000 36 H 7.805698 8.861287 8.518285 5.286005 5.201890 37 H 9.093182 8.517712 9.254837 5.684274 6.805391 38 H 11.009654 9.276669 10.904593 7.065806 8.938816 39 H 9.467874 7.465677 9.520410 5.037459 8.088560 40 H 7.143739 6.519470 7.581073 2.783346 5.628350 41 H 3.371838 5.125037 4.127384 3.185702 4.516304 42 H 3.388287 7.774432 4.645855 6.937067 6.028438 43 H 2.134542 7.864226 3.942678 6.556791 4.534058 44 H 2.799578 5.165053 2.694555 3.631026 2.580169 45 H 4.099091 4.604307 3.798731 2.525945 3.094548 46 H 4.288572 7.319551 6.176982 2.624367 3.062927 47 H 4.442131 8.545721 6.759411 3.894345 2.514834 48 H 3.111815 7.776604 5.647072 3.725723 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304768 0.000000 38 H 4.709173 2.464214 0.000000 39 H 6.294346 4.960115 4.302249 0.000000 40 H 4.753615 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866748 10.172342 7.450361 5.536723 42 H 11.070691 12.230946 13.937802 11.672018 9.566266 43 H 9.655708 11.096917 13.091835 11.581531 9.261092 44 H 5.955848 7.009015 8.972944 8.261390 6.070459 45 H 4.829036 5.474405 7.277427 6.600966 4.538263 46 H 5.804404 6.861118 8.438395 6.353520 4.009332 47 H 5.388506 6.968970 8.867633 7.527570 5.133050 48 H 6.710701 8.105504 9.918303 8.070969 5.680768 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966345 4.506575 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522798 6.479796 6.126917 4.755449 4.377545 47 H 4.896040 6.910791 6.020256 4.915511 4.848513 48 H 3.518266 5.183751 4.622201 4.442344 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8942008729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000013 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2265 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2587 2497. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000145 -0.000003000 -0.000001311 2 9 -0.000000898 -0.000001352 -0.000000258 3 9 0.000001173 0.000002881 0.000000802 4 8 0.000000474 0.000000735 0.000000227 5 7 -0.000002106 0.000001072 0.000000843 6 7 -0.000001920 0.000001132 0.000001009 7 7 -0.000002813 0.000001920 0.000001595 8 7 0.000000402 -0.000000715 -0.000000671 9 7 0.000001217 0.000001231 0.000000107 10 6 -0.000002735 0.000002637 0.000001907 11 6 -0.000002577 0.000001067 0.000001250 12 6 -0.000001527 -0.000000496 0.000000325 13 6 -0.000000226 0.000000227 -0.000000140 14 6 0.000000558 -0.000001169 -0.000000546 15 6 0.000001907 -0.000000776 -0.000000818 16 6 0.000000634 -0.000001637 -0.000000706 17 6 0.000000006 -0.000002626 -0.000001069 18 6 0.000000516 -0.000001548 -0.000000810 19 6 0.000001064 0.000000871 -0.000000101 20 6 0.000000706 -0.000000956 -0.000000576 21 6 0.000000209 -0.000001491 -0.000000573 22 6 0.000000616 -0.000001092 -0.000000582 23 6 0.000000919 0.000000194 -0.000000192 24 6 0.000001393 0.000000766 0.000000242 25 6 0.000001215 0.000000198 -0.000000269 26 6 -0.000000010 0.000000461 0.000000159 27 6 0.000000507 0.000001522 0.000000483 28 6 0.000000353 0.000001852 0.000000855 29 6 0.000000168 0.000001191 0.000000323 30 6 -0.000000463 0.000000094 0.000000212 31 6 -0.000000458 -0.000000323 0.000000215 32 1 -0.000002840 0.000002965 0.000002013 33 1 -0.000002557 0.000000786 0.000001058 34 1 0.000000535 0.000000555 0.000000124 35 1 0.000000123 -0.000001725 -0.000000769 36 1 0.000000003 -0.000003340 -0.000001329 37 1 -0.000000364 -0.000002323 -0.000000885 38 1 0.000000006 -0.000001360 -0.000000605 39 1 0.000001811 0.000001645 0.000000135 40 1 0.000001539 0.000000638 -0.000000232 41 1 0.000000858 0.000002070 0.000000558 42 1 0.000000107 0.000001519 0.000000585 43 1 -0.000000825 -0.000000450 0.000000016 44 1 -0.000001837 -0.000000854 0.000000053 45 1 -0.000001474 -0.000000531 0.000000204 46 1 0.000002245 -0.000000190 -0.000000742 47 1 0.000002269 -0.000001651 -0.000001328 48 1 0.000001957 -0.000000627 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000118 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 30 DE= -2.82D-11 DEPred=-6.71D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00217 0.00332 0.00512 0.00718 Eigenvalues --- 0.00842 0.01043 0.01120 0.01577 0.01698 Eigenvalues --- 0.01770 0.01779 0.01887 0.02056 0.02100 Eigenvalues --- 0.02147 0.02159 0.02174 0.02191 0.02202 Eigenvalues --- 0.02208 0.02213 0.02219 0.02234 0.02242 Eigenvalues --- 0.02260 0.02266 0.02276 0.02305 0.02371 Eigenvalues --- 0.02485 0.02661 0.02827 0.03596 0.04452 Eigenvalues --- 0.04832 0.05097 0.05434 0.05507 0.05562 Eigenvalues --- 0.05670 0.06001 0.06703 0.06908 0.07827 Eigenvalues --- 0.08444 0.08682 0.09119 0.09533 0.12724 Eigenvalues --- 0.14866 0.15545 0.15888 0.15934 0.15986 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16013 Eigenvalues --- 0.16028 0.16058 0.16330 0.17141 0.17904 Eigenvalues --- 0.18987 0.20062 0.20645 0.21996 0.22134 Eigenvalues --- 0.22880 0.22967 0.23089 0.23582 0.23897 Eigenvalues --- 0.24484 0.24627 0.24786 0.24949 0.25056 Eigenvalues --- 0.25074 0.25163 0.25680 0.25904 0.27139 Eigenvalues --- 0.28213 0.29315 0.30359 0.30508 0.31285 Eigenvalues --- 0.33205 0.34065 0.34391 0.34569 0.34604 Eigenvalues --- 0.34702 0.34795 0.34984 0.35406 0.35479 Eigenvalues --- 0.35498 0.35512 0.35545 0.35587 0.35628 Eigenvalues --- 0.35681 0.35812 0.36086 0.36426 0.37964 Eigenvalues --- 0.39075 0.39499 0.40246 0.42147 0.42545 Eigenvalues --- 0.43097 0.43865 0.45795 0.45996 0.46468 Eigenvalues --- 0.46750 0.46986 0.47398 0.47575 0.47680 Eigenvalues --- 0.48070 0.49711 0.50438 0.51874 0.52642 Eigenvalues --- 0.53359 0.53769 0.54109 0.56006 0.60237 Eigenvalues --- 0.64782 0.68128 1.30297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.52864078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28888 0.71112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 -0.00000 0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 0.00000 -0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A72 2.06799 0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 -0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 -0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D2 3.12096 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 -0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 0.00000 -0.00000 -0.00000 -0.00000 1.23655 D6 -0.88328 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3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.043691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947321 6.664792 2 9 0 -2.011672 10.803078 2.889783 3 9 0 2.350243 9.529782 -0.057542 4 8 0 1.107028 8.410669 4.441997 5 7 0 1.134237 11.170529 5.057579 6 7 0 2.182612 10.901205 5.861193 7 7 0 2.702071 12.555203 4.412920 8 7 0 -0.483035 7.355944 6.490638 9 7 0 3.712664 4.225202 12.039522 10 6 0 3.095543 11.755677 5.439670 11 6 0 1.462554 12.152701 4.199093 12 6 0 -0.086738 10.392881 5.137872 13 6 0 -0.045009 9.172781 4.182601 14 6 0 -1.330229 8.307878 4.366038 15 6 0 -1.303512 7.079298 3.446883 16 6 0 -1.463216 7.860758 5.798668 17 6 0 -2.194721 7.255855 8.035734 18 6 0 -0.875996 7.013138 7.769630 19 6 0 2.938082 4.698472 11.320616 20 6 0 0.107485 6.424506 8.696821 21 6 0 -0.142975 6.372166 10.074301 22 6 0 0.779618 5.804018 10.938439 23 6 0 1.975779 5.285915 10.427746 24 6 0 2.242408 5.340316 9.055407 25 6 0 1.310184 5.907553 8.199315 26 6 0 0.060977 9.664509 2.744028 27 6 0 1.175185 9.353314 1.965692 28 6 0 1.265676 9.842710 0.671713 29 6 0 0.286417 10.641220 0.103405 30 6 0 -0.830067 10.957724 0.870911 31 6 0 -0.920388 10.467529 2.162848 32 1 0 4.075893 11.808384 5.891469 33 1 0 0.775087 12.536832 3.457806 34 1 0 0.974040 7.975482 5.303711 35 1 0 -2.195512 8.928138 4.118696 36 1 0 -2.751243 7.051307 8.938273 37 1 0 -1.057061 6.792770 10.479321 38 1 0 0.584430 5.766630 12.004080 39 1 0 3.171405 4.937538 8.667989 40 1 0 1.505822 5.947189 7.134049 41 1 0 1.965553 8.736551 2.373459 42 1 0 0.399752 11.002910 -0.911413 43 1 0 -1.629386 11.578521 0.483774 44 1 0 -0.934960 11.038158 4.903611 45 1 0 -0.171366 10.052822 6.171528 46 1 0 -0.415548 6.478919 3.655477 47 1 0 -2.191348 6.465066 3.611106 48 1 0 -1.283052 7.385939 2.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828168 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455287 3.838112 5.507739 2.827810 0.000000 6 N 5.987427 5.141102 6.077856 3.061661 1.348118 7 N 7.641816 5.254452 5.409435 4.440965 2.188837 8 N 2.555513 5.213983 7.458666 2.799585 4.384095 9 N 9.343841 12.639391 13.279071 9.057033 10.180048 10 C 7.260257 5.787315 5.977409 4.017290 2.082093 11 C 6.584153 3.950446 5.078054 3.766723 1.345158 12 C 4.072536 2.987899 5.803115 2.416296 1.449815 13 C 4.022203 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723244 3.831238 5.624570 2.928054 5.027438 16 C 1.734138 4.173686 7.184936 2.957890 4.272067 17 C 1.716966 6.252768 9.556597 5.014986 5.939364 18 C 2.539539 6.282222 8.832142 4.118084 5.355386 19 C 8.188734 11.525851 12.375362 8.027986 9.185152 20 C 3.984525 7.575250 9.555709 4.800776 6.068199 21 C 4.696682 8.645363 10.901418 6.118892 7.058545 22 C 6.071701 9.877387 11.715792 7.007538 7.969298 23 C 6.755381 10.156758 11.317769 6.807936 8.010966 24 C 6.293533 9.271132 10.030408 5.656828 7.155561 25 C 4.977564 7.949341 9.076230 4.519325 6.131915 26 C 5.240802 2.369273 3.620454 2.355725 2.961841 27 C 6.417440 3.621024 2.346354 2.650531 3.586602 28 C 7.575738 4.072242 1.343883 4.036205 4.584343 29 C 7.801799 3.615427 2.349590 4.946933 5.053989 30 C 6.868865 2.344345 3.607688 4.795048 4.629467 31 C 5.549010 1.353487 4.062822 3.679077 3.618723 32 H 8.065537 6.861429 6.600047 4.739155 3.123391 33 H 6.732178 3.330853 4.886832 4.254884 2.134255 34 H 4.165837 4.768315 5.749158 0.974487 3.208515 35 H 2.834388 2.249316 6.202163 3.358433 4.122747 36 H 2.452842 7.155906 10.634505 6.078702 6.864746 37 H 4.417749 8.636836 11.407297 6.614390 7.304919 38 H 6.771129 10.732006 12.757826 8.028022 8.818066 39 H 7.120634 9.729158 9.894337 5.846648 7.485673 40 H 4.918512 7.346170 8.078799 3.670819 5.633213 41 H 6.582536 4.511701 2.585917 2.263209 3.717504 42 H 8.834257 4.505995 2.589134 5.989905 6.016347 43 H 7.291729 2.556625 4.508636 5.761144 5.359455 44 H 4.094908 2.295665 6.138469 3.359540 2.079135 45 H 3.531300 3.836596 6.740430 2.705963 2.048109 46 H 4.207382 4.672499 5.544716 2.582346 5.136042 47 H 3.481040 4.401242 6.593747 3.918550 5.940806 48 H 4.619205 3.528296 4.881607 3.307200 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480039 6.441591 0.000000 9 N 9.223981 11.339103 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032295 0.000000 11 C 2.201658 1.320655 5.660863 11.374557 2.088853 12 C 2.435474 3.602588 3.348136 10.005423 3.474939 13 C 3.281374 4.363516 2.969814 10.016479 4.256130 14 C 4.615288 5.856740 2.477467 10.048949 5.712045 15 C 5.708671 6.852988 3.164515 10.350909 6.722455 16 C 4.747661 6.427108 1.301697 8.885677 6.006792 17 C 6.097397 8.073811 2.308074 7.753217 7.414502 18 C 5.302290 7.401658 1.381215 6.860055 6.610106 19 C 8.297586 10.464233 6.488058 1.157923 9.187735 20 C 5.691026 7.916383 2.466482 5.385898 6.925237 21 C 6.608390 8.852991 3.731768 4.830890 7.807047 22 C 7.329948 9.584191 4.877059 3.508247 8.427468 23 C 7.240695 9.462989 5.082480 2.596094 8.245762 24 C 6.413273 8.591773 4.250746 3.508571 7.413383 25 C 5.582518 7.775949 2.869329 4.832122 6.708480 26 C 3.968309 4.256370 4.434243 11.372207 4.565968 27 C 4.311126 4.309571 5.216734 11.585266 4.639789 28 C 5.375117 4.839161 6.565202 12.913993 5.453555 29 C 6.067559 5.298173 7.223700 13.977673 6.132611 30 C 5.829438 5.251072 6.683905 13.809458 6.076240 31 C 4.847105 4.747989 5.348178 12.569029 5.340840 32 H 2.099620 2.152030 6.400551 9.769091 1.080735 33 H 3.229964 2.150778 6.133722 12.302780 3.150000 34 H 3.214232 4.975283 1.978811 8.181430 4.336949 35 H 5.108547 6.101514 3.321216 10.943657 6.142899 36 H 6.973741 8.972754 3.350893 7.706276 8.279869 37 H 6.978669 9.172672 4.068938 5.637101 8.201990 38 H 8.164135 10.401674 5.836389 3.487564 9.233951 39 H 6.664919 8.738118 4.893310 3.488211 7.544191 40 H 5.159504 7.245784 2.520739 5.647925 6.255930 41 H 4.110612 4.391351 4.985261 10.809137 4.449005 42 H 7.004079 6.004899 8.298798 14.987976 6.940475 43 H 6.626214 5.929048 7.431466 14.701840 6.849616 44 H 3.264195 3.971170 4.035045 10.905870 4.128819 45 H 2.521363 4.196575 2.733518 9.136749 3.756064 46 H 5.583210 6.871280 2.968479 9.613198 6.584473 47 H 6.623726 7.853547 3.464636 10.531502 7.699702 48 H 6.029652 6.830778 4.169506 11.308963 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956854 2.518806 1.506662 2.483360 17 C 7.216271 4.762576 4.810664 3.914175 4.677924 18 C 6.680767 4.355656 4.268650 3.669757 4.344340 19 C 10.414355 8.933205 8.936975 8.922581 9.255005 20 C 7.407968 5.334027 5.287197 4.936577 5.475537 21 C 8.397045 6.366917 6.524198 6.143355 6.765319 22 C 9.283909 7.446799 7.594071 7.342835 7.879669 23 C 9.285056 7.636612 7.628443 7.536992 7.918485 24 C 8.402412 6.804441 6.607897 6.600026 6.859529 25 C 7.418009 5.607316 5.350911 5.237114 5.548874 26 C 3.205111 2.506558 1.523983 2.531169 3.006518 27 C 3.592663 3.568736 2.536958 3.623768 3.675461 28 C 4.221046 4.698753 3.806972 4.768907 4.683881 29 C 4.521342 5.054381 4.348103 5.121335 5.137510 30 C 4.214366 4.367899 3.843128 4.414495 4.679955 31 C 3.558723 3.090519 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181551 6.618658 7.568239 33 H 1.081515 2.856902 3.537616 4.810540 5.839980 34 H 4.348331 2.645103 1.931029 2.509856 3.072165 35 H 4.877060 2.762448 2.165316 1.092984 2.159909 36 H 8.138804 5.719157 5.868626 4.950110 5.679091 37 H 8.632414 6.514093 6.807156 6.304157 7.042586 38 H 10.122787 8.306472 8.554156 8.274270 8.860758 39 H 8.657354 7.268975 6.957105 7.080303 7.202219 40 H 6.864707 5.126904 4.639026 4.612800 4.771710 41 H 3.905896 3.820642 2.739645 3.875089 3.819098 42 H 5.344983 6.099398 5.431038 6.173129 6.106602 43 H 4.867584 5.044416 4.688193 5.085132 5.397149 44 H 2.736170 1.091211 2.188950 2.810632 4.234438 45 H 3.312051 1.091443 2.178593 2.765427 4.188949 46 H 6.001216 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788069 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939346 3.765103 2.455015 2.421146 25 C 4.155703 3.758861 2.487233 3.722156 1.400441 26 C 3.861024 6.236340 5.758851 10.319744 6.777575 27 C 4.886777 7.252655 6.585550 10.596696 7.417951 28 C 6.136827 8.537855 7.935594 11.944005 8.799311 29 C 6.574816 8.974329 8.560677 12.968169 9.573896 30 C 5.854474 8.179291 7.946962 12.750432 9.092521 31 C 4.506562 6.813924 6.585650 11.490628 7.752120 32 H 6.802506 8.040149 7.144443 9.017821 7.252890 33 H 5.688172 7.593807 7.199243 11.311155 8.077964 34 H 2.489651 4.245333 3.229473 7.127370 3.830096 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818098 2.734929 2.724660 4.588577 2.160808 38 H 6.861878 5.068455 4.649429 2.673530 3.405619 39 H 6.185300 5.879596 4.636445 2.673579 3.405806 40 H 3.776265 4.027364 2.685753 4.597609 2.150682 41 H 4.924990 7.180647 6.337446 9.864255 6.984474 42 H 7.639958 10.041073 9.638793 13.993270 10.647318 43 H 6.488256 8.719928 8.630991 13.624756 9.850621 44 H 3.343060 5.069813 4.941490 9.816824 6.063078 45 H 2.571585 3.923297 3.505726 8.053002 4.429395 46 H 2.756875 4.791214 4.174166 8.554016 5.068695 47 H 2.695099 4.494740 4.395891 9.427006 5.581288 48 H 3.437675 5.711748 5.399207 10.229409 6.521052 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038284 9.086705 9.048650 7.955551 6.740578 27 C 8.739240 9.657338 9.422900 8.216275 7.123872 28 C 10.121147 11.043231 10.791144 9.566184 8.494247 29 C 10.854858 11.876015 11.752670 10.586020 9.433952 30 C 10.305427 11.423962 11.461906 10.391408 9.153711 31 C 8.942452 10.082130 10.175728 9.154177 7.887190 32 H 8.052788 8.508216 8.217718 7.430213 6.913400 33 H 9.089771 10.064327 10.129043 9.234501 8.167960 34 H 5.155275 6.041789 5.873072 4.756898 3.574052 35 H 6.798170 8.069722 8.394615 7.545775 6.169707 36 H 2.924867 4.245394 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130448 8.762336 7.500633 6.509481 42 H 11.934163 12.945725 12.796266 11.610248 10.478403 43 H 11.013344 12.183932 12.307586 11.286225 10.016512 44 H 7.009618 8.170383 8.489804 7.732948 6.498111 45 H 5.364668 6.456017 6.741589 6.029160 4.846665 46 H 6.425495 7.411171 7.280476 6.125389 4.893984 47 H 6.780660 7.934320 8.076009 7.110813 5.798552 48 H 7.825737 8.926590 8.916022 7.805448 6.523610 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463808 6.245562 7.015987 7.070931 33 H 3.044614 3.538541 3.906569 3.883831 3.429595 34 H 3.199762 3.616802 5.002699 5.884060 5.638998 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287392 8.326642 9.605394 10.008484 9.166971 37 H 8.326563 9.166307 10.530261 11.147875 10.474728 38 H 10.060618 10.676260 12.062382 12.863767 12.365101 39 H 8.192212 8.270717 9.572509 10.686778 10.632443 40 H 5.931132 6.198622 7.549472 8.541125 8.353966 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113746 5.417498 46 H 3.347507 3.694313 4.800463 5.516767 5.290117 47 H 4.007645 4.731057 5.656812 5.990287 5.435599 48 H 2.667872 3.178207 3.938816 4.281183 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965691 4.924719 0.000000 35 H 2.796607 7.125241 4.720583 3.515377 0.000000 36 H 7.805703 8.861297 8.518305 5.286007 5.201890 37 H 9.093198 8.517745 9.254874 5.684287 6.805396 38 H 11.009667 9.276698 10.904622 7.065816 8.938819 39 H 9.467863 7.465634 9.520379 5.037448 8.088557 40 H 7.143725 6.519423 7.581037 2.783325 5.628346 41 H 3.371838 5.125045 4.127366 3.185703 4.516306 42 H 3.388287 7.774445 4.645844 6.937067 6.028439 43 H 2.134542 7.864236 3.942678 6.556791 4.534059 44 H 2.799573 5.165051 2.694557 3.631026 2.580168 45 H 4.099089 4.604306 3.798732 2.525946 3.094544 46 H 4.288568 7.319556 6.176973 2.624373 3.062927 47 H 4.442128 8.545724 6.759406 3.894348 2.514834 48 H 3.111810 7.776610 5.647063 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304760 0.000000 38 H 4.709169 2.464213 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753620 4.298165 4.959714 2.479221 0.000000 41 H 8.257421 8.866763 10.172355 7.450348 5.536706 42 H 11.070694 12.230961 13.937815 11.672007 9.566252 43 H 9.655713 11.096933 13.091849 11.581521 9.261079 44 H 5.955868 7.009049 8.972971 8.261377 6.070439 45 H 4.829052 5.474438 7.277454 6.600952 4.538241 46 H 5.804398 6.861114 8.438393 6.353532 4.009347 47 H 5.388495 6.968958 8.867624 7.527584 5.133068 48 H 6.710694 8.105501 9.918303 8.070978 5.680778 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552398 7.169163 6.066640 1.778082 0.000000 46 H 3.522800 6.479792 6.126912 4.755449 4.377548 47 H 4.896043 6.910789 6.020251 4.915511 4.848514 48 H 3.518271 5.183749 4.622195 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939559375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2964 942. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2069 701. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000002944 -0.000001226 2 9 -0.000001026 -0.000001309 -0.000000258 3 9 0.000001011 0.000002915 0.000000936 4 8 0.000000428 0.000000875 0.000000225 5 7 -0.000002074 0.000000746 0.000000904 6 7 -0.000002029 0.000001414 0.000001190 7 7 -0.000002990 0.000002200 0.000001749 8 7 0.000000641 -0.000000939 -0.000000529 9 7 0.000001297 0.000001221 0.000000162 10 6 -0.000002606 0.000002217 0.000001658 11 6 -0.000002483 0.000001205 0.000001145 12 6 -0.000001388 -0.000000268 0.000000283 13 6 -0.000000067 -0.000000059 0.000000085 14 6 0.000000554 -0.000001102 -0.000000610 15 6 0.000001840 -0.000000888 -0.000000898 16 6 0.000000362 -0.000001518 -0.000000781 17 6 0.000000202 -0.000002639 -0.000001149 18 6 0.000000410 -0.000001523 -0.000000728 19 6 0.000001106 0.000000799 -0.000000033 20 6 0.000000608 -0.000000920 -0.000000565 21 6 0.000000205 -0.000001454 -0.000000659 22 6 0.000000335 -0.000000892 -0.000000473 23 6 0.000000979 0.000000180 -0.000000174 24 6 0.000001376 0.000000739 -0.000000124 25 6 0.000001228 0.000000160 -0.000000259 26 6 -0.000000006 0.000000400 0.000000189 27 6 0.000000525 0.000001478 0.000000468 28 6 0.000000568 0.000001867 0.000000557 29 6 0.000000059 0.000001190 0.000000499 30 6 -0.000000425 0.000000103 0.000000153 31 6 -0.000000464 -0.000000237 -0.000000043 32 1 -0.000002818 0.000002947 0.000002024 33 1 -0.000002593 0.000000822 0.000001083 34 1 0.000000498 0.000000562 0.000000078 35 1 0.000000120 -0.000001755 -0.000000755 36 1 0.000000032 -0.000003310 -0.000001384 37 1 -0.000000282 -0.000002291 -0.000000864 38 1 0.000000038 -0.000001308 -0.000000551 39 1 0.000001843 0.000001572 0.000000134 40 1 0.000001540 0.000000571 -0.000000196 41 1 0.000000868 0.000002036 0.000000611 42 1 0.000000132 0.000001513 0.000000597 43 1 -0.000000809 -0.000000461 0.000000048 44 1 -0.000001863 -0.000000908 0.000000149 45 1 -0.000001501 -0.000000573 0.000000183 46 1 0.000002279 -0.000000193 -0.000000720 47 1 0.000002304 -0.000001628 -0.000001324 48 1 0.000001958 -0.000000615 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000014 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 31 DE= -1.36D-12 DEPred=-3.04D-11 R= 4.48D-02 Trust test= 4.48D-02 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00205 0.00314 0.00418 0.00637 Eigenvalues --- 0.00736 0.00948 0.01018 0.01407 0.01639 Eigenvalues --- 0.01752 0.01760 0.01858 0.02051 0.02100 Eigenvalues --- 0.02145 0.02157 0.02169 0.02194 0.02202 Eigenvalues --- 0.02209 0.02212 0.02219 0.02234 0.02242 Eigenvalues --- 0.02261 0.02266 0.02276 0.02306 0.02362 Eigenvalues --- 0.02424 0.02489 0.02731 0.03600 0.04466 Eigenvalues --- 0.04781 0.05086 0.05168 0.05493 0.05548 Eigenvalues --- 0.05662 0.05893 0.06733 0.06911 0.07719 Eigenvalues --- 0.08478 0.08533 0.08784 0.09447 0.12707 Eigenvalues --- 0.14886 0.15566 0.15850 0.15949 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16020 0.16046 0.16347 0.17303 0.17918 Eigenvalues --- 0.18954 0.19918 0.20591 0.21969 0.22141 Eigenvalues --- 0.22480 0.22921 0.23046 0.23561 0.23693 Eigenvalues --- 0.24559 0.24623 0.24807 0.24905 0.25069 Eigenvalues --- 0.25077 0.25175 0.25734 0.25951 0.27149 Eigenvalues --- 0.28151 0.29299 0.30357 0.30489 0.31142 Eigenvalues --- 0.33180 0.33947 0.34497 0.34575 0.34652 Eigenvalues --- 0.34694 0.34901 0.34962 0.35404 0.35474 Eigenvalues --- 0.35495 0.35506 0.35545 0.35588 0.35614 Eigenvalues --- 0.35686 0.35811 0.36063 0.36535 0.37793 Eigenvalues --- 0.39006 0.39364 0.39807 0.42065 0.42544 Eigenvalues --- 0.43125 0.43836 0.45799 0.46015 0.46523 Eigenvalues --- 0.46658 0.46986 0.47336 0.47448 0.47666 Eigenvalues --- 0.48068 0.49478 0.50354 0.51375 0.52555 Eigenvalues --- 0.53098 0.53643 0.54097 0.56024 0.60234 Eigenvalues --- 0.64809 0.68286 1.29933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.10553487D-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=T Rises=F RFO-DIIS coefs: 0.79929 0.20071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 -0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 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A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 -0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.579195D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947334 6.664799 2 9 0 -2.011674 10.803074 2.889777 3 9 0 2.350245 9.529777 -0.057541 4 8 0 1.107030 8.410675 4.442001 5 7 0 1.134235 11.170537 5.057574 6 7 0 2.182608 10.901220 5.861194 7 7 0 2.702070 12.555208 4.412911 8 7 0 -0.483033 7.355949 6.490642 9 7 0 3.712657 4.225177 12.039516 10 6 0 3.095539 11.755691 5.439668 11 6 0 1.462555 12.152702 4.199082 12 6 0 -0.086739 10.392888 5.137869 13 6 0 -0.045009 9.172785 4.182602 14 6 0 -1.330228 8.307882 4.366042 15 6 0 -1.303510 7.079299 3.446890 16 6 0 -1.463214 7.860765 5.798673 17 6 0 -2.194717 7.255865 8.035740 18 6 0 -0.875993 7.013144 7.769635 19 6 0 2.938078 4.698452 11.320612 20 6 0 0.107486 6.424506 8.696824 21 6 0 -0.142978 6.372153 10.074302 22 6 0 0.779613 5.803998 10.938438 23 6 0 1.975777 5.285903 10.427744 24 6 0 2.242411 5.340319 9.055407 25 6 0 1.310188 5.907562 8.199317 26 6 0 0.060977 9.664509 2.744027 27 6 0 1.175186 9.353313 1.965693 28 6 0 1.265677 9.842704 0.671713 29 6 0 0.286417 10.641210 0.103401 30 6 0 -0.830068 10.957715 0.870905 31 6 0 -0.920388 10.467525 2.162845 32 1 0 4.075887 11.808402 5.891471 33 1 0 0.775090 12.536827 3.457789 34 1 0 0.974041 7.975489 5.303716 35 1 0 -2.195511 8.928140 4.118699 36 1 0 -2.751239 7.051320 8.938281 37 1 0 -1.057067 6.792750 10.479323 38 1 0 0.584421 5.766599 12.004078 39 1 0 3.171410 4.937546 8.667988 40 1 0 1.505830 5.947208 7.134052 41 1 0 1.965556 8.736554 2.373462 42 1 0 0.399751 11.002897 -0.911418 43 1 0 -1.629388 11.578509 0.483766 44 1 0 -0.934961 11.038164 4.903605 45 1 0 -0.171367 10.052833 6.171526 46 1 0 -0.415545 6.478922 3.655484 47 1 0 -2.191344 6.465067 3.611116 48 1 0 -1.283052 7.385937 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455283 3.838114 5.507738 2.827810 0.000000 6 N 5.987422 5.141104 6.077860 3.061665 1.348118 7 N 7.641813 5.254454 5.409432 4.440963 2.188837 8 N 2.555512 5.213985 7.458666 2.799585 4.384099 9 N 9.343841 12.639399 13.279071 9.057037 10.180069 10 C 7.260252 5.787317 5.977413 4.017292 2.082093 11 C 6.584150 3.950448 5.078048 3.766720 1.345158 12 C 4.072533 2.987899 5.803114 2.416296 1.449815 13 C 4.022202 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723245 3.831236 5.624571 2.928055 5.027437 16 C 1.734138 4.173687 7.184936 2.957889 4.272067 17 C 1.716966 6.252769 9.556597 5.014985 5.939364 18 C 2.539539 6.282225 8.832142 4.118084 5.355391 19 C 8.188734 11.525858 12.375363 8.027990 9.185171 20 C 3.984525 7.575254 9.555709 4.800778 6.068209 21 C 4.696682 8.645373 10.901421 6.118897 7.058564 22 C 6.071701 9.877398 11.715796 7.007543 7.969320 23 C 6.755381 10.156765 11.317769 6.807939 8.010982 24 C 6.293533 9.271134 10.030404 5.656827 7.155569 25 C 4.977564 7.949341 9.076225 4.519322 6.131918 26 C 5.240801 2.369273 3.620454 2.355725 2.961841 27 C 6.417440 3.621024 2.346354 2.650531 3.586601 28 C 7.575738 4.072242 1.343883 4.036205 4.584343 29 C 7.801799 3.615427 2.349590 4.946933 5.053990 30 C 6.868864 2.344345 3.607688 4.795048 4.629468 31 C 5.549009 1.353487 4.062822 3.679077 3.618724 32 H 8.065531 6.861432 6.600055 4.739159 3.123391 33 H 6.732176 3.330854 4.886820 4.254878 2.134255 34 H 4.165835 4.768315 5.749158 0.974487 3.208517 35 H 2.834387 2.249316 6.202165 3.358433 4.122746 36 H 2.452842 7.155907 10.634505 6.078701 6.864746 37 H 4.417749 8.636850 11.407305 6.614398 7.304943 38 H 6.771129 10.732020 12.757832 8.028030 8.818093 39 H 7.120634 9.729157 9.894329 5.846645 7.485676 40 H 4.918512 7.346165 8.078790 3.670810 5.633206 41 H 6.582536 4.511701 2.585917 2.263209 3.717503 42 H 8.834257 4.505995 2.589134 5.989905 6.016348 43 H 7.291728 2.556625 4.508636 5.761144 5.359457 44 H 4.094906 2.295666 6.138468 3.359540 2.079135 45 H 3.531295 3.836596 6.740430 2.705964 2.048109 46 H 4.207385 4.672497 5.544715 2.582347 5.136042 47 H 3.481042 4.401240 6.593748 3.918550 5.940806 48 H 4.619206 3.528293 4.881609 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480044 6.441594 0.000000 9 N 9.224005 11.339127 7.628601 0.000000 10 C 1.319563 1.359513 5.767881 10.032321 0.000000 11 C 2.201658 1.320655 5.660866 11.374578 2.088853 12 C 2.435474 3.602588 3.348141 10.005439 3.474940 13 C 3.281377 4.363515 2.969816 10.016485 4.256131 14 C 4.615289 5.856739 2.477467 10.048949 5.712046 15 C 5.708674 6.852987 3.164513 10.350901 6.722457 16 C 4.747661 6.427107 1.301697 8.885678 6.006792 17 C 6.097396 8.073812 2.308074 7.753217 7.414501 18 C 5.302294 7.401662 1.381215 6.860055 6.610110 19 C 8.297608 10.464255 6.488058 1.157923 9.187758 20 C 5.691036 7.916392 2.466482 5.385898 6.925247 21 C 6.608410 8.853011 3.731770 4.830890 7.807067 22 C 7.329971 9.584215 4.877060 3.508247 8.427492 23 C 7.240714 9.463007 5.082480 2.596094 8.245782 24 C 6.413283 8.591779 4.250745 3.508571 7.413392 25 C 5.582523 7.775950 2.869327 4.832122 6.708483 26 C 3.968312 4.256370 4.434244 11.372212 4.565970 27 C 4.311130 4.309568 5.216735 11.585268 4.639793 28 C 5.375122 4.839159 6.565202 12.913995 5.453559 29 C 6.067563 5.298173 7.223700 13.977677 6.132616 30 C 5.829442 5.251074 6.683906 13.809464 6.076245 31 C 4.847109 4.747991 5.348179 12.569036 5.340844 32 H 2.099620 2.152030 6.400555 9.769120 1.080735 33 H 3.229964 2.150778 6.133724 12.302799 3.150000 34 H 3.214236 4.975282 1.978811 8.181434 4.336952 35 H 5.108547 6.101514 3.321217 10.943658 6.142899 36 H 6.973739 8.972754 3.350893 7.706276 8.279867 37 H 6.978692 9.172698 4.068941 5.637101 8.202014 38 H 8.164163 10.401704 5.836391 3.487564 9.233981 39 H 6.664925 8.738119 4.893308 3.488211 7.544196 40 H 5.159499 7.245775 2.520735 5.647925 6.255923 41 H 4.110616 4.391346 4.985261 10.809139 4.449008 42 H 7.004084 6.004900 8.298798 14.987980 6.940481 43 H 6.626218 5.929051 7.431467 14.701847 6.849620 44 H 3.264195 3.971171 4.035051 10.905887 4.128818 45 H 2.521362 4.196575 2.733525 9.136768 3.756064 46 H 5.583214 6.871278 2.968477 9.613189 6.584475 47 H 6.623727 7.853546 3.464632 10.531490 7.699704 48 H 6.029656 6.830778 4.169505 11.308956 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956855 2.518806 1.506662 2.483360 17 C 7.216273 4.762577 4.810665 3.914175 4.677923 18 C 6.680772 4.355661 4.268652 3.669757 4.344337 19 C 10.414374 8.933220 8.936981 8.922581 9.254998 20 C 7.407976 5.334036 5.287200 4.936577 5.475533 21 C 8.397064 6.366934 6.524206 6.143357 6.765314 22 C 9.283931 7.446817 7.594080 7.342837 7.879663 23 C 9.285072 7.636626 7.628448 7.536992 7.918479 24 C 8.402418 6.804447 6.607898 6.600024 6.859524 25 C 7.418010 5.607319 5.350910 5.237111 5.548869 26 C 3.205107 2.506558 1.523983 2.531169 3.006517 27 C 3.592658 3.568735 2.536958 3.623769 3.675461 28 C 4.221041 4.698753 3.806972 4.768907 4.683881 29 C 4.521340 5.054382 4.348103 5.121335 5.137509 30 C 4.214365 4.367899 3.843128 4.414494 4.679953 31 C 3.558722 3.090519 2.553833 3.112251 3.643574 32 H 3.132447 4.460835 5.181553 6.618660 7.568243 33 H 1.081515 2.856902 3.537611 4.810537 5.839974 34 H 4.348329 2.645105 1.931030 2.509855 3.072165 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138806 5.719158 5.868626 4.950110 5.679090 37 H 8.632439 6.514113 6.807167 6.304161 7.042581 38 H 10.122815 8.306494 8.554166 8.274273 8.860752 39 H 8.657354 7.268978 6.957103 7.080300 7.202213 40 H 6.864698 5.126899 4.639020 4.612796 4.771707 41 H 3.905889 3.820642 2.739645 3.875090 3.819100 42 H 5.344981 6.099398 5.431038 6.173129 6.106601 43 H 4.867585 5.044416 4.688193 5.085132 5.397146 44 H 2.736171 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178594 2.765427 4.188949 46 H 6.001212 4.198180 2.769847 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092018 48 H 5.788067 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861024 6.236340 5.758852 10.319749 6.777578 27 C 4.886777 7.252655 6.585550 10.596698 7.417952 28 C 6.136827 8.537855 7.935595 11.944007 8.799312 29 C 6.574816 8.974329 8.560678 12.968172 9.573898 30 C 5.854474 8.179292 7.946963 12.750438 9.092524 31 C 4.506562 6.813925 6.585652 11.490633 7.752123 32 H 6.802506 8.040147 7.144447 9.017847 7.252899 33 H 5.688171 7.593810 7.199247 11.311172 8.077973 34 H 2.489650 4.245332 3.229473 7.127373 3.830098 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601500 2.936581 37 H 4.818101 2.734926 2.724660 4.588577 2.160808 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185299 5.879597 4.636445 2.673579 3.405806 40 H 3.776263 4.027366 2.685753 4.597609 2.150682 41 H 4.924990 7.180647 6.337446 9.864256 6.984474 42 H 7.639958 10.041074 9.638794 13.993273 10.647319 43 H 6.488256 8.719929 8.630993 13.624762 9.850624 44 H 3.343061 5.069816 4.941497 9.816840 6.063088 45 H 2.571585 3.923298 3.505732 8.053020 4.429407 46 H 2.756875 4.791214 4.174164 8.554007 5.068691 47 H 2.695098 4.494738 4.395887 9.426995 5.581281 48 H 3.437675 5.711747 5.399205 10.229403 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086713 9.048654 7.955550 6.740576 27 C 8.739245 9.657343 9.422902 8.216272 7.123868 28 C 10.121152 11.043236 10.791146 9.566181 8.494243 29 C 10.854865 11.876022 11.752672 10.586018 9.433949 30 C 10.305435 11.423970 11.461910 10.391407 9.153708 31 C 8.942460 10.082139 10.175733 9.154177 7.887188 32 H 8.052807 8.508241 8.217739 7.430224 6.913404 33 H 9.089791 10.064349 10.129058 9.234505 8.167960 34 H 5.155280 6.041794 5.873075 4.756897 3.574049 35 H 6.798174 8.069725 8.394616 7.545774 6.169706 36 H 2.924865 4.245392 5.261167 5.279941 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130452 8.762337 7.500630 6.509477 42 H 11.934169 12.945731 12.796268 11.610245 10.478399 43 H 11.013352 12.183942 12.307591 11.286225 10.016511 44 H 7.009636 8.170402 8.489818 7.732955 6.498115 45 H 5.364687 6.456037 6.741605 6.029170 4.846671 46 H 6.425489 7.411164 7.280468 6.125383 4.893979 47 H 6.780650 7.934309 8.075998 7.110805 5.798546 48 H 7.825733 8.926586 8.916017 7.805443 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533731 5.463814 6.245568 7.015994 7.070936 33 H 3.044606 3.538529 3.906558 3.883823 3.429591 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021673 4.065929 36 H 7.287392 8.326642 9.605394 10.008484 9.166972 37 H 8.326573 9.166315 10.530270 11.147886 10.474739 38 H 10.060627 10.676267 12.062390 12.863776 12.365112 39 H 8.192208 8.270711 9.572503 10.686773 10.632439 40 H 5.931125 6.198613 7.549463 8.541117 8.353958 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917403 4.969034 4.034866 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347505 3.694313 4.800462 5.516764 5.290114 47 H 4.007646 4.731058 5.656812 5.990287 5.435597 48 H 2.667872 3.178209 3.938817 4.281182 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434431 4.965695 4.924716 0.000000 35 H 2.796607 7.125241 4.720582 3.515376 0.000000 36 H 7.805703 8.861294 8.518308 5.286006 5.201889 37 H 9.093210 8.517768 9.254899 5.684293 6.805401 38 H 11.009679 9.276728 10.904650 7.065823 8.938823 39 H 9.467860 7.465640 9.520378 5.037445 8.088555 40 H 7.143718 6.519417 7.581027 2.783317 5.628342 41 H 3.371838 5.125050 4.127354 3.185703 4.516308 42 H 3.388287 7.774453 4.645836 6.937067 6.028440 43 H 2.134542 7.864241 3.942677 6.556791 4.534059 44 H 2.799573 5.165051 2.694560 3.631027 2.580167 45 H 4.099089 4.604305 3.798734 2.525948 3.094542 46 H 4.288566 7.319560 6.176966 2.624373 3.062927 47 H 4.442127 8.545727 6.759402 3.894347 2.514834 48 H 3.111807 7.776615 5.647056 3.725728 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866770 10.172361 7.450342 5.536697 42 H 11.070694 12.230971 13.937825 11.672001 9.566243 43 H 9.655714 11.096946 13.091861 11.581517 9.261072 44 H 5.955871 7.009071 8.972995 8.261380 6.070436 45 H 4.829053 5.474461 7.277477 6.600958 4.538238 46 H 5.804399 6.861109 8.438385 6.353525 4.009344 47 H 5.388493 6.968948 8.867612 7.527577 5.133065 48 H 6.710694 8.105499 9.918298 8.070972 5.680774 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522800 6.479789 6.126908 4.755449 4.377549 47 H 4.896045 6.910788 6.020249 4.915511 4.848513 48 H 3.518274 5.183747 4.622191 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936476189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000020 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1114. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000002943 -0.000001260 2 9 -0.000001005 -0.000001297 -0.000000277 3 9 0.000001000 0.000002919 0.000000926 4 8 0.000000411 0.000000903 0.000000283 5 7 -0.000002038 0.000000602 0.000000888 6 7 -0.000002163 0.000001543 0.000001200 7 7 -0.000002946 0.000002234 0.000001790 8 7 0.000000539 -0.000000909 -0.000000584 9 7 0.000001266 0.000001284 0.000000129 10 6 -0.000002511 0.000002136 0.000001547 11 6 -0.000002583 0.000001237 0.000001304 12 6 -0.000001275 -0.000000206 0.000000228 13 6 -0.000000138 -0.000000063 0.000000052 14 6 0.000000575 -0.000001018 -0.000000595 15 6 0.000001820 -0.000000902 -0.000000890 16 6 0.000000483 -0.000001607 -0.000000663 17 6 0.000000125 -0.000002670 -0.000001120 18 6 0.000000546 -0.000001476 -0.000000903 19 6 0.000001225 0.000000688 0.000000089 20 6 0.000000585 -0.000000933 -0.000000520 21 6 0.000000193 -0.000001476 -0.000000629 22 6 0.000000300 -0.000000837 -0.000000468 23 6 0.000000954 0.000000213 -0.000000215 24 6 0.000001334 0.000000736 -0.000000185 25 6 0.000001274 0.000000135 -0.000000295 26 6 0.000000004 0.000000380 0.000000096 27 6 0.000000436 0.000001472 0.000000521 28 6 0.000000615 0.000001835 0.000000581 29 6 0.000000075 0.000001213 0.000000470 30 6 -0.000000454 0.000000120 0.000000199 31 6 -0.000000433 -0.000000303 0.000000012 32 1 -0.000002800 0.000002933 0.000002014 33 1 -0.000002593 0.000000856 0.000001078 34 1 0.000000502 0.000000555 0.000000063 35 1 0.000000127 -0.000001772 -0.000000763 36 1 0.000000022 -0.000003309 -0.000001362 37 1 -0.000000271 -0.000002272 -0.000000861 38 1 0.000000049 -0.000001287 -0.000000529 39 1 0.000001857 0.000001561 0.000000137 40 1 0.000001524 0.000000559 -0.000000181 41 1 0.000000859 0.000002033 0.000000600 42 1 0.000000143 0.000001523 0.000000583 43 1 -0.000000816 -0.000000442 0.000000047 44 1 -0.000001878 -0.000000932 0.000000174 45 1 -0.000001491 -0.000000574 0.000000165 46 1 0.000002274 -0.000000191 -0.000000722 47 1 0.000002312 -0.000001633 -0.000001331 48 1 0.000001965 -0.000000617 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000043 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 32 Trust test= 0.00D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00073 0.00204 0.00286 0.00442 0.00485 Eigenvalues --- 0.00726 0.00933 0.01011 0.01382 0.01654 Eigenvalues --- 0.01745 0.01764 0.01852 0.02048 0.02101 Eigenvalues --- 0.02145 0.02156 0.02171 0.02196 0.02201 Eigenvalues --- 0.02209 0.02212 0.02223 0.02234 0.02240 Eigenvalues --- 0.02258 0.02266 0.02276 0.02309 0.02345 Eigenvalues --- 0.02373 0.02489 0.02775 0.03568 0.04454 Eigenvalues --- 0.04796 0.05037 0.05150 0.05477 0.05556 Eigenvalues --- 0.05661 0.05899 0.06728 0.06917 0.07730 Eigenvalues --- 0.08450 0.08463 0.08781 0.09425 0.12667 Eigenvalues --- 0.14903 0.15493 0.15863 0.15951 0.15982 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16019 0.16049 0.16347 0.17359 0.17848 Eigenvalues --- 0.18964 0.19914 0.20481 0.21975 0.22083 Eigenvalues --- 0.22667 0.22916 0.23017 0.23566 0.23808 Eigenvalues --- 0.24533 0.24626 0.24815 0.24932 0.25070 Eigenvalues --- 0.25090 0.25176 0.25690 0.25907 0.27332 Eigenvalues --- 0.28225 0.29326 0.30285 0.30467 0.31121 Eigenvalues --- 0.33204 0.33995 0.34385 0.34575 0.34603 Eigenvalues --- 0.34698 0.34788 0.34974 0.35405 0.35471 Eigenvalues --- 0.35496 0.35500 0.35546 0.35588 0.35604 Eigenvalues --- 0.35703 0.35811 0.36069 0.36355 0.37676 Eigenvalues --- 0.38841 0.39467 0.40013 0.42069 0.42547 Eigenvalues --- 0.43095 0.43883 0.45802 0.45978 0.46532 Eigenvalues --- 0.46800 0.46986 0.47384 0.47456 0.47671 Eigenvalues --- 0.48069 0.49582 0.50423 0.51297 0.52566 Eigenvalues --- 0.52939 0.53633 0.54136 0.55986 0.60210 Eigenvalues --- 0.64795 0.68154 1.30202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.74437374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.26460654D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.942288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.947233 6.664749 2 9 0 -2.011649 10.803117 2.889828 3 9 0 2.350214 9.529787 -0.057559 4 8 0 1.107016 8.410614 4.441972 5 7 0 1.134267 11.170474 5.057599 6 7 0 2.182672 10.901093 5.861154 7 7 0 2.702087 12.555170 4.412956 8 7 0 -0.483054 7.355920 6.490618 9 7 0 3.712711 4.225391 12.039571 10 6 0 3.095594 11.755581 5.439642 11 6 0 1.462558 12.152693 4.199158 12 6 0 -0.086712 10.392833 5.137894 13 6 0 -0.045011 9.172752 4.182598 14 6 0 -1.330244 8.307867 4.366021 15 6 0 -1.303549 7.079304 3.446842 16 6 0 -1.463238 7.860720 5.798642 17 6 0 -2.194754 7.255771 8.035692 18 6 0 -0.876019 7.013094 7.769602 19 6 0 2.938115 4.698613 11.320650 20 6 0 0.107471 6.424497 8.696806 21 6 0 -0.142993 6.372179 10.074286 22 6 0 0.779616 5.804079 10.938440 23 6 0 1.975794 5.286001 10.427762 24 6 0 2.242425 5.340379 9.055423 25 6 0 1.310187 5.907570 8.199316 26 6 0 0.060975 9.664507 2.744033 27 6 0 1.175170 9.353302 1.965682 28 6 0 1.265662 9.842724 0.671713 29 6 0 0.286418 10.641271 0.103430 30 6 0 -0.830053 10.957784 0.870951 31 6 0 -0.920376 10.467562 2.162878 32 1 0 4.075964 11.808250 5.891403 33 1 0 0.775065 12.536877 3.457921 34 1 0 0.974031 7.975431 5.303688 35 1 0 -2.195517 8.928146 4.118692 36 1 0 -2.751280 7.051202 8.938224 37 1 0 -1.057091 6.792767 10.479294 38 1 0 0.584426 5.766712 12.004081 39 1 0 3.171436 4.937620 8.668017 40 1 0 1.505829 5.947189 7.134050 41 1 0 1.965526 8.736513 2.373430 42 1 0 0.399755 11.002982 -0.911380 43 1 0 -1.629361 11.578608 0.483836 44 1 0 -0.934932 11.038123 4.903660 45 1 0 -0.171327 10.052752 6.171544 46 1 0 -0.415597 6.478903 3.655426 47 1 0 -2.191397 6.465087 3.611049 48 1 0 -1.283079 7.385964 2.398677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828186 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660619 4.226025 4.800403 0.000000 5 N 5.455337 3.838095 5.507742 2.827819 0.000000 6 N 5.987497 5.141081 6.077805 3.061633 1.348118 7 N 7.641865 5.254420 5.409461 4.440995 2.188837 8 N 2.555512 5.213968 7.458667 2.799581 4.384072 9 N 9.343842 12.639327 13.279065 9.057001 10.179907 10 C 7.260322 5.787286 5.977372 4.017286 2.082093 11 C 6.584190 3.950420 5.078111 3.766765 1.345158 12 C 4.072580 2.987895 5.803119 2.416295 1.449814 13 C 4.022221 2.863042 4.882981 1.405452 2.479357 14 C 2.842614 2.978209 5.882764 2.440607 3.840131 15 C 3.723220 3.831247 5.624559 2.928053 5.027440 16 C 1.734138 4.173686 7.184935 2.957896 4.272078 17 C 1.716966 6.252768 9.556599 5.014995 5.939387 18 C 2.539539 6.282208 8.832144 4.118084 5.355373 19 C 8.188735 11.525793 12.375359 8.027957 9.185024 20 C 3.984525 7.575221 9.555711 4.800767 6.068149 21 C 4.696679 8.645318 10.901415 6.118881 7.058483 22 C 6.071699 9.877333 11.715787 7.007519 7.969207 23 C 6.755382 10.156709 11.317768 6.807913 8.010858 24 C 6.293536 9.271096 10.030414 5.656804 7.155461 25 C 4.977568 7.949317 9.076238 4.519308 6.131843 26 C 5.240813 2.369274 3.620453 2.355726 2.961837 27 C 6.417446 3.621025 2.346354 2.650532 3.586605 28 C 7.575742 4.072242 1.343883 4.036206 4.584340 29 C 7.801805 3.615428 2.349589 4.946934 5.053977 30 C 6.868874 2.344345 3.607687 4.795049 4.629450 31 C 5.549022 1.353488 4.062822 3.679079 3.618708 32 H 8.065610 6.861398 6.599982 4.739139 3.123391 33 H 6.732200 3.330831 4.886951 4.254949 2.134256 34 H 4.165855 4.768313 5.749162 0.974487 3.208509 35 H 2.834394 2.249318 6.202154 3.358433 4.122747 36 H 2.452842 7.155908 10.634507 6.078712 6.864775 37 H 4.417743 8.636787 11.407291 6.614382 7.304872 38 H 6.771126 10.731943 12.757817 8.028002 8.817970 39 H 7.120638 9.729126 9.894346 5.846621 7.485562 40 H 4.918518 7.346163 8.078813 3.670804 5.633153 41 H 6.582539 4.511701 2.585918 2.263209 3.717515 42 H 8.834262 4.505996 2.589133 5.989906 6.016334 43 H 7.291739 2.556624 4.508636 5.761145 5.359433 44 H 4.094940 2.295663 6.138482 3.359540 2.079134 45 H 3.531360 3.836599 6.740429 2.705956 2.048109 46 H 4.207354 4.672509 5.544714 2.582346 5.136049 47 H 3.481002 4.401247 6.593732 3.918551 5.940809 48 H 4.619187 3.528310 4.881586 3.307192 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480020 6.441584 0.000000 9 N 9.223821 11.338952 7.628600 0.000000 10 C 1.319563 1.359513 5.767867 10.032131 0.000000 11 C 2.201658 1.320655 5.660850 11.374419 2.088853 12 C 2.435475 3.602587 3.348102 10.005304 3.474940 13 C 3.281354 4.363526 2.969801 10.016431 4.256121 14 C 4.615281 5.856746 2.477467 10.048949 5.712043 15 C 5.708652 6.853000 3.164538 10.350975 6.722446 16 C 4.747678 6.427124 1.301697 8.885677 6.006811 17 C 6.097446 8.073840 2.308073 7.753218 7.414549 18 C 5.302293 7.401657 1.381214 6.860056 6.610114 19 C 8.297442 10.464102 6.488057 1.157923 9.187591 20 C 5.690984 7.916347 2.466482 5.385899 6.925203 21 C 6.608348 8.852938 3.731764 4.830890 7.807008 22 C 7.329868 9.584105 4.877055 3.508247 8.427390 23 C 7.240578 9.462886 5.082480 2.596094 8.245650 24 C 6.413148 8.591682 4.250749 3.508572 7.413271 25 C 5.582429 7.775892 2.869335 4.832123 6.708406 26 C 3.968273 4.256373 4.434235 11.372168 4.565940 27 C 4.311081 4.309593 5.216731 11.585243 4.639760 28 C 5.375067 4.839172 6.565200 12.913973 5.453515 29 C 6.067509 5.298158 7.223696 13.977642 6.132562 30 C 5.829395 5.251044 6.683897 13.809414 6.076193 31 C 4.847072 4.747968 5.348167 12.568980 5.340805 32 H 2.099620 2.152030 6.400543 9.768914 1.080735 33 H 3.229965 2.150777 6.133712 12.302654 3.150000 34 H 3.214200 4.975298 1.978811 8.181400 4.336939 35 H 5.108546 6.101510 3.321213 10.943646 6.142895 36 H 6.973802 8.972788 3.350893 7.706279 8.279927 37 H 6.978656 9.172631 4.068932 5.637100 8.201976 38 H 8.164057 10.401578 5.836384 3.487563 9.233871 39 H 6.664769 8.738014 4.893316 3.488213 7.544053 40 H 5.159414 7.245743 2.520751 5.647925 6.255860 41 H 4.110569 4.391393 4.985260 10.809125 4.448987 42 H 7.004027 6.004880 8.298794 14.987948 6.940421 43 H 6.626174 5.929006 7.431457 14.701788 6.849565 44 H 3.264204 3.971163 4.035002 10.905738 4.128821 45 H 2.521376 4.196574 2.733475 9.136610 3.756072 46 H 5.583189 6.871304 2.968505 9.613279 6.584468 47 H 6.623716 7.853557 3.464669 10.531605 7.699699 48 H 6.029620 6.830781 4.169523 11.309023 6.893026 11 12 13 14 15 11 C 0.000000 12 C 2.525583 0.000000 13 C 3.339624 1.550137 0.000000 14 C 4.755026 2.547399 1.559966 0.000000 15 C 5.827229 3.914054 2.551035 1.534592 0.000000 16 C 5.435041 2.956858 2.518809 1.506662 2.483360 17 C 7.216285 4.762587 4.810670 3.914175 4.677920 18 C 6.680756 4.355632 4.268641 3.669758 4.344355 19 C 10.414232 8.933095 8.936932 8.922582 9.255067 20 C 7.407923 5.333971 5.287176 4.936578 5.475570 21 C 8.396980 6.366851 6.524170 6.143349 6.765348 22 C 9.283816 7.446712 7.594035 7.342830 7.879709 23 C 9.284955 7.636515 7.628405 7.536993 7.918540 24 C 8.402329 6.804352 6.607864 6.600033 6.859590 25 C 7.417954 5.607247 5.350888 5.237123 5.548927 26 C 3.205135 2.506559 1.523983 2.531167 3.006516 27 C 3.592714 3.568739 2.536958 3.623763 3.675452 28 C 4.221089 4.698756 3.806972 4.768902 4.683874 29 C 4.521359 5.054381 4.348103 5.121333 5.137510 30 C 4.214360 4.367897 3.843128 4.414495 4.679959 31 C 3.558719 3.090518 2.553833 3.112251 3.643580 32 H 3.132448 4.460836 5.181535 6.618652 7.568221 33 H 1.081515 2.856903 3.537657 4.810561 5.840022 34 H 4.348352 2.645088 1.931027 2.509863 3.072180 35 H 4.877058 2.762452 2.165316 1.092984 2.159909 36 H 8.138820 5.719173 5.868633 4.950110 5.679084 37 H 8.632355 6.514036 6.807130 6.304146 7.042601 38 H 10.122683 8.306380 8.554116 8.274261 8.860795 39 H 8.657265 7.268882 6.957073 7.080315 7.202289 40 H 6.864674 5.126848 4.639012 4.612818 4.771770 41 H 3.905963 3.820646 2.739645 3.875082 3.819084 42 H 5.344996 6.099398 5.431038 6.173128 6.106602 43 H 4.867562 5.044412 4.688193 5.085133 5.397156 44 H 2.736156 1.091211 2.188949 2.810626 4.234435 45 H 3.312045 1.091443 2.178592 2.765434 4.188952 46 H 6.001250 4.198181 2.769849 2.164863 1.091992 47 H 6.785730 4.710429 3.502156 2.169656 1.092017 48 H 5.788088 4.239795 2.812081 2.173149 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715923 3.024289 2.501932 3.721219 1.401042 22 C 5.973080 4.402298 3.774172 2.455047 2.421078 23 C 6.315447 5.195716 4.263977 1.438170 2.789806 24 C 5.539917 4.939346 3.765103 2.455016 2.421146 25 C 4.155709 3.758861 2.487234 3.722157 1.400442 26 C 3.861025 6.236343 5.758845 10.319709 6.777561 27 C 4.886777 7.252658 6.585548 10.596676 7.417945 28 C 6.136827 8.537856 7.935593 11.943988 8.799307 29 C 6.574816 8.974330 8.560673 12.968142 9.573887 30 C 5.854474 8.179292 7.946954 12.750393 9.092505 31 C 4.506562 6.813925 6.585641 11.490583 7.752100 32 H 6.802527 8.040208 7.144459 9.017670 7.252863 33 H 5.688183 7.593806 7.199226 11.311042 8.077919 34 H 2.489663 4.245345 3.229475 7.127342 3.830088 35 H 2.120817 4.259076 4.328700 9.803638 5.703607 36 H 3.488746 1.079877 2.209917 6.601503 2.936579 37 H 4.818089 2.734930 2.724658 4.588576 2.160809 38 H 6.861871 5.068457 4.649428 2.673530 3.405619 39 H 6.185308 5.879596 4.636446 2.673579 3.405806 40 H 3.776278 4.027364 2.685755 4.597609 2.150683 41 H 4.924989 7.180651 6.337447 9.864244 6.984474 42 H 7.639958 10.041074 9.638790 13.993245 10.647309 43 H 6.488256 8.719927 8.630982 13.624710 9.850600 44 H 3.343051 5.069808 4.941452 9.816701 6.063011 45 H 2.571594 3.923316 3.505696 8.052871 4.429324 46 H 2.756872 4.791206 4.174182 8.554091 5.068735 47 H 2.695101 4.494737 4.395918 9.427103 5.581341 48 H 3.437676 5.711746 5.399220 10.229465 6.521080 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038261 9.086675 9.048621 7.955530 6.740565 27 C 8.739228 9.657321 9.422884 8.216266 7.123868 28 C 10.121135 11.043214 10.791131 9.566179 8.494247 29 C 10.854838 11.875989 11.752648 10.586009 9.433949 30 C 10.305396 11.423924 11.461873 10.391388 9.153700 31 C 8.942419 10.082089 10.175691 9.154151 7.887174 32 H 8.052762 8.508147 8.217603 7.430091 6.913322 33 H 9.089698 10.064231 10.128950 9.234433 8.167918 34 H 5.155266 6.041771 5.873049 4.756873 3.574033 35 H 6.798156 8.069707 8.394607 7.545775 6.169711 36 H 2.924871 4.245398 5.261168 5.279937 4.283620 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327011 9.130441 8.762329 7.500629 6.509481 42 H 11.934143 12.945699 12.796247 11.610240 10.478402 43 H 11.013307 12.183887 12.307548 11.286202 10.016499 44 H 7.009534 8.170279 8.489696 7.732853 6.498037 45 H 5.364589 6.455913 6.741472 6.029048 4.846574 46 H 6.425532 7.411222 7.280543 6.125462 4.894046 47 H 6.780709 7.934387 8.076095 7.110904 5.798630 48 H 7.825761 8.926625 8.916071 7.805503 6.523657 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432432 1.385475 0.000000 30 C 2.444367 2.791723 2.382242 1.391322 0.000000 31 C 1.394879 2.381549 2.718963 2.393293 1.384757 32 H 5.533689 5.463759 6.245499 7.015920 7.070872 33 H 3.044679 3.538646 3.906674 3.883904 3.429629 34 H 3.199763 3.616804 5.002702 5.884063 5.638998 35 H 2.742931 4.022156 4.969696 5.021666 4.065925 36 H 7.287397 8.326645 9.605396 10.008486 9.166973 37 H 8.326538 9.166293 10.530246 11.147850 10.474692 38 H 10.060582 10.676239 12.062360 12.863733 12.365054 39 H 8.192192 8.270709 9.572508 10.686773 10.632428 40 H 5.931130 6.198627 7.549482 8.541134 8.353970 41 H 2.150776 1.082290 2.146941 3.405937 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746387 3.990347 4.917415 4.969044 4.034873 45 H 3.457243 4.471193 5.688338 6.113746 5.417498 46 H 3.347511 3.694312 4.800465 5.516775 5.290127 47 H 4.007641 4.731046 5.656801 5.990282 5.435598 48 H 2.667866 3.178190 3.938801 4.281180 3.911148 31 32 33 34 35 31 C 0.000000 32 H 6.376736 0.000000 33 H 2.972159 4.165173 0.000000 34 H 4.434431 4.965672 4.924757 0.000000 35 H 2.796604 7.125236 4.720585 3.515383 0.000000 36 H 7.805705 8.861371 8.518302 5.286019 5.201892 37 H 9.093161 8.517751 9.254798 5.684281 6.805374 38 H 11.009619 9.276630 10.904510 7.065798 8.938798 39 H 9.467841 7.465475 9.520315 5.037420 8.088562 40 H 7.143724 6.519341 7.581024 2.783308 5.628361 41 H 3.371838 5.125003 4.127479 3.185706 4.516298 42 H 3.388287 7.774370 4.645911 6.937069 6.028433 43 H 2.134542 7.864176 3.942681 6.556791 4.534056 44 H 2.799578 5.165057 2.694535 3.631011 2.580165 45 H 4.099090 4.604318 3.798721 2.525922 3.094557 46 H 4.288577 7.319539 6.177033 2.624391 3.062926 47 H 4.442128 8.545714 6.759437 3.894368 2.514832 48 H 3.111816 7.776574 5.647111 3.725736 2.483812 36 37 38 39 40 36 H 0.000000 37 H 2.304769 0.000000 38 H 4.709175 2.464213 0.000000 39 H 6.294347 4.960115 4.302248 0.000000 40 H 4.753616 4.298166 4.959714 2.479220 0.000000 41 H 8.257425 8.866759 10.172345 7.450345 5.536710 42 H 11.070696 12.230936 13.937783 11.672005 9.566263 43 H 9.655713 11.096890 13.091794 11.581503 9.261082 44 H 5.955868 7.008970 8.972859 8.261281 6.070384 45 H 4.829077 5.474376 7.277349 6.600835 4.538163 46 H 5.804386 6.861137 8.438442 6.353616 4.009417 47 H 5.388487 6.968990 8.867689 7.527686 5.133150 48 H 6.710690 8.105513 9.918334 8.071042 5.680831 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528890 0.000000 44 H 4.484655 5.966349 4.506574 0.000000 45 H 4.552395 7.169162 6.066640 1.778082 0.000000 46 H 3.522792 6.479800 6.126924 4.755447 4.377547 47 H 4.896028 6.910784 6.020254 4.915507 4.848522 48 H 3.518246 5.183746 4.622206 4.442343 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776148 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359046 0.0722511 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8956021284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000115 -0.000029 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 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 0.000000139 -0.000002942 -0.000001188 2 9 -0.000000890 -0.000001303 -0.000000335 3 9 0.000001248 0.000002872 0.000000864 4 8 0.000000070 0.000000881 -0.000000222 5 7 -0.000001919 0.000000962 0.000000615 6 7 -0.000002079 0.000001527 0.000001433 7 7 -0.000003064 0.000002348 0.000001695 8 7 0.000000992 -0.000000620 -0.000000457 9 7 0.000001501 0.000001030 0.000000348 10 6 -0.000002592 0.000001995 0.000001726 11 6 -0.000002197 0.000001193 0.000000786 12 6 -0.000001990 -0.000000226 0.000000623 13 6 0.000000404 -0.000000199 -0.000000311 14 6 -0.000000174 -0.000001672 -0.000000635 15 6 0.000002105 -0.000000721 -0.000001015 16 6 0.000000786 -0.000001202 -0.000001101 17 6 0.000000175 -0.000002559 -0.000001097 18 6 0.000000211 -0.000001581 -0.000000588 19 6 0.000000826 0.000000954 -0.000000324 20 6 0.000000715 -0.000001014 -0.000000645 21 6 0.000000103 -0.000001099 -0.000000547 22 6 0.000000595 -0.000001210 -0.000000216 23 6 0.000000781 0.000000301 -0.000000237 24 6 0.000001867 0.000000610 0.000000048 25 6 0.000000916 0.000000134 -0.000000321 26 6 0.000000020 0.000000553 0.000000522 27 6 0.000000343 0.000001785 0.000000529 28 6 0.000000562 0.000001821 0.000000672 29 6 -0.000000055 0.000001081 0.000000580 30 6 -0.000000643 0.000000146 0.000000100 31 6 -0.000000275 -0.000000311 0.000000209 32 1 -0.000002925 0.000002994 0.000002064 33 1 -0.000002745 0.000000593 0.000001146 34 1 0.000000513 0.000000432 0.000000194 35 1 0.000000280 -0.000001810 -0.000000672 36 1 -0.000000037 -0.000003376 -0.000001329 37 1 -0.000000344 -0.000002359 -0.000000949 38 1 -0.000000014 -0.000001348 -0.000000646 39 1 0.000001734 0.000001609 0.000000108 40 1 0.000001522 0.000000638 -0.000000263 41 1 0.000000970 0.000001996 0.000000552 42 1 0.000000087 0.000001545 0.000000519 43 1 -0.000000740 -0.000000479 -0.000000044 44 1 -0.000001595 -0.000000853 0.000000143 45 1 -0.000001620 -0.000000663 0.000000270 46 1 0.000002299 -0.000000274 -0.000000678 47 1 0.000002283 -0.000001583 -0.000001273 48 1 0.000001849 -0.000000593 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000156 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 33 DE= 1.20D-10 DEPred=-2.94D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00205 0.00303 0.00346 0.00623 Eigenvalues --- 0.00743 0.00939 0.00994 0.01415 0.01657 Eigenvalues --- 0.01755 0.01812 0.01915 0.02057 0.02102 Eigenvalues --- 0.02148 0.02157 0.02182 0.02198 0.02200 Eigenvalues --- 0.02208 0.02212 0.02225 0.02234 0.02243 Eigenvalues --- 0.02261 0.02267 0.02277 0.02309 0.02364 Eigenvalues --- 0.02488 0.02716 0.03077 0.03546 0.04456 Eigenvalues --- 0.04901 0.05035 0.05211 0.05503 0.05551 Eigenvalues --- 0.05666 0.05899 0.06709 0.06966 0.07649 Eigenvalues --- 0.08384 0.08483 0.08807 0.09429 0.12609 Eigenvalues --- 0.14441 0.15470 0.15876 0.15959 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16015 Eigenvalues --- 0.16031 0.16045 0.16344 0.17346 0.17842 Eigenvalues --- 0.18941 0.19888 0.20612 0.21973 0.22072 Eigenvalues --- 0.22635 0.22908 0.23004 0.23542 0.23871 Eigenvalues --- 0.24524 0.24635 0.24789 0.24947 0.25082 Eigenvalues --- 0.25128 0.25166 0.25891 0.26088 0.27358 Eigenvalues --- 0.28193 0.29326 0.30259 0.30457 0.31194 Eigenvalues --- 0.33215 0.33988 0.34424 0.34569 0.34605 Eigenvalues --- 0.34736 0.34789 0.34952 0.35403 0.35485 Eigenvalues --- 0.35498 0.35499 0.35544 0.35578 0.35603 Eigenvalues --- 0.35732 0.35810 0.36084 0.36430 0.37591 Eigenvalues --- 0.38846 0.39414 0.40030 0.42076 0.42552 Eigenvalues --- 0.43085 0.43892 0.45780 0.45871 0.46462 Eigenvalues --- 0.46842 0.46984 0.47381 0.47473 0.47668 Eigenvalues --- 0.48071 0.49650 0.50371 0.51142 0.52428 Eigenvalues --- 0.52957 0.53633 0.54168 0.56037 0.60188 Eigenvalues --- 0.64847 0.68125 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.14652760D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13826 0.86174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 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0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 -0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 0.00000 2.09757 A77 2.12324 -0.00000 -0.00000 0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 -0.00000 0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 -0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 -0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 -0.00000 0.00000 3.14197 D1 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D2 3.12096 -0.00000 -0.00001 0.00000 -0.00001 3.12095 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23653 0.00000 0.00002 0.00000 0.00002 1.23655 D6 -0.88331 0.00000 0.00002 0.00000 0.00002 -0.88329 D7 -2.98148 -0.00000 0.00002 0.00000 0.00002 -2.98146 D8 0.00622 0.00000 0.00000 -0.00000 0.00000 0.00622 D9 3.08469 0.00000 0.00000 -0.00000 0.00000 3.08469 D10 -0.00747 -0.00000 -0.00000 0.00000 -0.00000 -0.00747 D11 -3.14037 -0.00000 -0.00000 0.00000 -0.00000 -3.14037 D12 -3.07918 -0.00000 -0.00000 0.00000 -0.00000 -3.07918 D13 0.07110 -0.00000 -0.00000 0.00000 -0.00000 0.07110 D14 -1.57212 -0.00000 -0.00004 0.00000 -0.00004 -1.57216 D15 2.57288 -0.00000 -0.00004 0.00000 -0.00004 2.57284 D16 0.52023 -0.00000 -0.00004 0.00000 -0.00004 0.52019 D17 1.49270 -0.00000 -0.00004 0.00000 -0.00004 1.49266 D18 -0.64548 -0.00000 -0.00004 0.00000 -0.00004 -0.64552 D19 -2.69814 -0.00000 -0.00004 0.00000 -0.00004 -2.69818 D20 -0.00318 0.00000 -0.00000 0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 -0.00000 0.00000 -0.00000 3.13164 D22 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D25 3.13754 0.00000 0.00000 -0.00000 0.00000 3.13754 D26 -0.00671 0.00000 0.00001 -0.00000 0.00001 -0.00670 D27 -3.12766 0.00000 0.00001 -0.00000 0.00001 -3.12765 D28 0.01259 -0.00000 -0.00001 -0.00000 -0.00001 0.01258 D29 3.14123 -0.00000 -0.00002 -0.00000 -0.00002 3.14121 D30 0.94786 0.00000 -0.00001 0.00000 -0.00001 0.94785 D31 3.07489 0.00000 -0.00001 0.00000 -0.00001 3.07488 D32 -1.09268 0.00000 -0.00001 0.00000 -0.00001 -1.09269 D33 3.06852 -0.00000 -0.00001 0.00000 -0.00001 3.06851 D34 -1.08763 -0.00000 -0.00001 0.00000 -0.00001 -1.08765 D35 1.02798 -0.00000 -0.00001 0.00000 -0.00001 1.02797 D36 -1.10952 -0.00000 -0.00001 0.00000 -0.00001 -1.10953 D37 1.01751 -0.00000 -0.00001 0.00000 -0.00001 1.01750 D38 3.13313 -0.00000 -0.00001 0.00000 -0.00001 3.13312 D39 -1.00977 0.00000 -0.00000 0.00000 -0.00000 -1.00977 D40 1.11330 0.00000 -0.00000 0.00000 -0.00000 1.11330 D41 -3.10512 0.00000 -0.00001 0.00000 -0.00000 -3.10512 D42 -3.12545 -0.00000 -0.00000 0.00000 -0.00000 -3.12545 D43 -1.00239 -0.00000 -0.00000 0.00000 -0.00000 -1.00239 D44 1.06238 -0.00000 -0.00001 0.00000 -0.00000 1.06238 D45 1.05334 0.00000 -0.00000 0.00000 -0.00000 1.05334 D46 -3.10678 -0.00000 -0.00000 0.00000 -0.00000 -3.10678 D47 -1.04201 -0.00000 -0.00000 0.00000 -0.00000 -1.04202 D48 -0.02091 -0.00000 -0.00001 0.00000 -0.00001 -0.02091 D49 -3.13086 -0.00000 -0.00001 0.00000 -0.00001 -3.13086 D50 2.04807 0.00000 -0.00001 0.00000 -0.00000 2.04806 D51 -1.06188 0.00000 -0.00000 0.00000 -0.00000 -1.06188 D52 -2.12302 -0.00000 -0.00001 0.00000 -0.00001 -2.12303 D53 1.05021 -0.00000 -0.00001 0.00000 -0.00001 1.05021 D54 1.01285 0.00000 -0.00001 -0.00000 -0.00001 1.01284 D55 3.10673 0.00000 -0.00001 -0.00000 -0.00001 3.10673 D56 -1.08295 -0.00000 -0.00001 -0.00000 -0.00001 -1.08296 D57 -1.11989 0.00000 -0.00000 -0.00000 -0.00000 -1.11989 D58 0.97400 0.00000 -0.00000 -0.00000 -0.00000 0.97399 D59 3.06749 -0.00000 -0.00001 -0.00000 -0.00001 3.06749 D60 3.09460 -0.00000 -0.00001 -0.00000 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0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.195547D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963074 7.947318 6.664790 2 9 0 -2.011670 10.803080 2.889785 3 9 0 2.350243 9.529782 -0.057542 4 8 0 1.107028 8.410665 4.441996 5 7 0 1.134237 11.170527 5.057580 6 7 0 2.182617 10.901199 5.861187 7 7 0 2.702066 12.555206 4.412922 8 7 0 -0.483036 7.355943 6.490637 9 7 0 3.712665 4.225210 12.039525 10 6 0 3.095545 11.755673 5.439663 11 6 0 1.462549 12.152704 4.199099 12 6 0 -0.086736 10.392877 5.137874 13 6 0 -0.045009 9.172779 4.182601 14 6 0 -1.330230 8.307877 4.366037 15 6 0 -1.303512 7.079297 3.446881 16 6 0 -1.463217 7.860756 5.798666 17 6 0 -2.194722 7.255852 8.035732 18 6 0 -0.875996 7.013137 7.769629 19 6 0 2.938083 4.698477 11.320618 20 6 0 0.107484 6.424505 8.696820 21 6 0 -0.142975 6.372170 10.074300 22 6 0 0.779619 5.804023 10.938440 23 6 0 1.975779 5.285918 10.427747 24 6 0 2.242407 5.340316 9.055407 25 6 0 1.310183 5.907551 8.199315 26 6 0 0.060977 9.664509 2.744028 27 6 0 1.175185 9.353313 1.965692 28 6 0 1.265677 9.842710 0.671714 29 6 0 0.286419 10.641222 0.103407 30 6 0 -0.830064 10.957728 0.870913 31 6 0 -0.920386 10.467531 2.162850 32 1 0 4.075898 11.808378 5.891457 33 1 0 0.775077 12.536841 3.457819 34 1 0 0.974040 7.975478 5.303709 35 1 0 -2.195512 8.928137 4.118695 36 1 0 -2.751244 7.051304 8.938272 37 1 0 -1.057061 6.792775 10.479320 38 1 0 0.584431 5.766638 12.004080 39 1 0 3.171404 4.937536 8.667990 40 1 0 1.505820 5.947184 7.134048 41 1 0 1.965552 8.736549 2.373458 42 1 0 0.399754 11.002914 -0.911411 43 1 0 -1.629383 11.578526 0.483778 44 1 0 -0.934960 11.038154 4.903617 45 1 0 -0.171362 10.052816 6.171530 46 1 0 -0.415549 6.478917 3.655474 47 1 0 -2.191348 6.465065 3.611104 48 1 0 -1.283053 7.385938 2.398711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828168 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660605 4.226025 4.800401 0.000000 5 N 5.455287 3.838109 5.507739 2.827813 0.000000 6 N 5.987431 5.141099 6.077848 3.061659 1.348118 7 N 7.641816 5.254446 5.409438 4.440970 2.188837 8 N 2.555513 5.213982 7.458666 2.799585 4.384094 9 N 9.343841 12.639388 13.279070 9.057032 10.180042 10 C 7.260260 5.787310 5.977402 4.017290 2.082093 11 C 6.584151 3.950441 5.078062 3.766730 1.345158 12 C 4.072536 2.987899 5.803115 2.416296 1.449815 13 C 4.022203 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723243 3.831240 5.624570 2.928054 5.027438 16 C 1.734138 4.173687 7.184936 2.957890 4.272067 17 C 1.716966 6.252768 9.556597 5.014986 5.939363 18 C 2.539539 6.282221 8.832142 4.118084 5.355384 19 C 8.188734 11.525848 12.375362 8.027985 9.185147 20 C 3.984525 7.575249 9.555709 4.800776 6.068197 21 C 4.696681 8.645360 10.901416 6.118891 7.058540 22 C 6.071701 9.877384 11.715791 7.007536 7.969293 23 C 6.755381 10.156756 11.317769 6.807935 8.010961 24 C 6.293533 9.271131 10.030409 5.656828 7.155559 25 C 4.977564 7.949341 9.076231 4.519325 6.131914 26 C 5.240802 2.369273 3.620454 2.355725 2.961840 27 C 6.417440 3.621024 2.346354 2.650530 3.586602 28 C 7.575738 4.072242 1.343883 4.036205 4.584343 29 C 7.801799 3.615427 2.349590 4.946932 5.053988 30 C 6.868865 2.344345 3.607688 4.795048 4.629465 31 C 5.549010 1.353488 4.062822 3.679077 3.618721 32 H 8.065541 6.861424 6.600036 4.739154 3.123391 33 H 6.732173 3.330848 4.886851 4.254894 2.134255 34 H 4.165838 4.768315 5.749158 0.974487 3.208517 35 H 2.834388 2.249317 6.202162 3.358433 4.122747 36 H 2.452842 7.155906 10.634504 6.078702 6.864745 37 H 4.417748 8.636832 11.407295 6.614388 7.304913 38 H 6.771129 10.732002 12.757825 8.028020 8.818059 39 H 7.120634 9.729158 9.894339 5.846649 7.485672 40 H 4.918512 7.346172 8.078802 3.670820 5.633215 41 H 6.582536 4.511700 2.585917 2.263209 3.717506 42 H 8.834257 4.505995 2.589134 5.989904 6.016346 43 H 7.291729 2.556625 4.508636 5.761144 5.359452 44 H 4.094905 2.295666 6.138472 3.359540 2.079135 45 H 3.531300 3.836597 6.740430 2.705962 2.048109 46 H 4.207383 4.672501 5.544716 2.582345 5.136043 47 H 3.481039 4.401245 6.593747 3.918549 5.940806 48 H 4.619204 3.528299 4.881607 3.307199 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480039 6.441592 0.000000 9 N 9.223976 11.339101 7.628601 0.000000 10 C 1.319563 1.359513 5.767878 10.032292 0.000000 11 C 2.201658 1.320655 5.660863 11.374553 2.088853 12 C 2.435474 3.602588 3.348132 10.005416 3.474940 13 C 3.281372 4.363517 2.969813 10.016476 4.256128 14 C 4.615288 5.856740 2.477467 10.048949 5.712045 15 C 5.708669 6.852990 3.164516 10.350911 6.722453 16 C 4.747663 6.427109 1.301697 8.885677 6.006794 17 C 6.097400 8.073812 2.308074 7.753216 7.414505 18 C 5.302291 7.401658 1.381215 6.860055 6.610108 19 C 8.297582 10.464232 6.488058 1.157923 9.187733 20 C 5.691026 7.916384 2.466482 5.385898 6.925239 21 C 6.608389 8.852988 3.731768 4.830890 7.807047 22 C 7.329945 9.584188 4.877059 3.508247 8.427467 23 C 7.240692 9.462988 5.082480 2.596094 8.245761 24 C 6.413271 8.591775 4.250746 3.508571 7.413384 25 C 5.582518 7.775952 2.869330 4.832122 6.708482 26 C 3.968303 4.256370 4.434242 11.372205 4.565963 27 C 4.311119 4.309573 5.216734 11.585264 4.639784 28 C 5.375110 4.839161 6.565202 12.913992 5.453548 29 C 6.067552 5.298170 7.223699 13.977671 6.132603 30 C 5.829432 5.251067 6.683905 13.809456 6.076233 31 C 4.847101 4.747985 5.348177 12.569027 5.340834 32 H 2.099620 2.152030 6.400552 9.769089 1.080735 33 H 3.229964 2.150778 6.133721 12.302776 3.150000 34 H 3.214231 4.975287 1.978810 8.181429 4.336951 35 H 5.108547 6.101513 3.321216 10.943656 6.142898 36 H 6.973745 8.972754 3.350894 7.706276 8.279873 37 H 6.978668 9.172667 4.068938 5.637101 8.201989 38 H 8.164132 10.401669 5.836389 3.487564 9.233949 39 H 6.664917 8.738122 4.893311 3.488211 7.544193 40 H 5.159505 7.245791 2.520740 5.647925 6.255934 41 H 4.110606 4.391356 4.985260 10.809136 4.449001 42 H 7.004072 6.004895 8.298797 14.987975 6.940467 43 H 6.626209 5.929041 7.431465 14.701837 6.849608 44 H 3.264196 3.971169 4.035040 10.905861 4.128819 45 H 2.521365 4.196576 2.733514 9.136740 3.756066 46 H 5.583208 6.871283 2.968480 9.613202 6.584471 47 H 6.623724 7.853549 3.464636 10.531505 7.699701 48 H 6.029649 6.830780 4.169507 11.308965 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956853 2.518806 1.506662 2.483360 17 C 7.216269 4.762574 4.810664 3.914175 4.677924 18 C 6.680766 4.355653 4.268648 3.669757 4.344340 19 C 10.414352 8.933199 8.936973 8.922581 9.255007 20 C 7.407966 5.334022 5.287195 4.936577 5.475539 21 C 8.397040 6.366911 6.524195 6.143355 6.765320 22 C 9.283903 7.446792 7.594069 7.342835 7.879671 23 C 9.285053 7.636606 7.628441 7.536992 7.918487 24 C 8.402413 6.804436 6.607896 6.600027 6.859531 25 C 7.418011 5.607313 5.350911 5.237114 5.548875 26 C 3.205113 2.506559 1.523983 2.531169 3.006519 27 C 3.592670 3.568736 2.536957 3.623768 3.675461 28 C 4.221052 4.698754 3.806972 4.768906 4.683881 29 C 4.521345 5.054382 4.348103 5.121335 5.137511 30 C 4.214365 4.367900 3.843128 4.414495 4.679956 31 C 3.558721 3.090520 2.553833 3.112252 3.643577 32 H 3.132448 4.460835 5.181548 6.618657 7.568237 33 H 1.081515 2.856902 3.537621 4.810542 5.839986 34 H 4.348336 2.645102 1.931029 2.509856 3.072165 35 H 4.877059 2.762448 2.165316 1.092984 2.159909 36 H 8.138802 5.719155 5.868625 4.950110 5.679091 37 H 8.632407 6.514085 6.807153 6.304156 7.042587 38 H 10.122779 8.306464 8.554152 8.274269 8.860760 39 H 8.657357 7.268971 6.957105 7.080304 7.202221 40 H 6.864713 5.126903 4.639027 4.612802 4.771712 41 H 3.905906 3.820642 2.739645 3.875088 3.819098 42 H 5.344985 6.099399 5.431038 6.173130 6.106603 43 H 4.867580 5.044416 4.688194 5.085133 5.397151 44 H 2.736168 1.091211 2.188950 2.810630 4.234437 45 H 3.312051 1.091443 2.178593 2.765428 4.188949 46 H 6.001220 4.198179 2.769847 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169655 1.092017 48 H 5.788073 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973084 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939346 3.765103 2.455015 2.421146 25 C 4.155704 3.758861 2.487233 3.722156 1.400442 26 C 3.861024 6.236340 5.758850 10.319742 6.777574 27 C 4.886776 7.252655 6.585549 10.596695 7.417950 28 C 6.136827 8.537854 7.935594 11.944004 8.799311 29 C 6.574816 8.974329 8.560676 12.968167 9.573895 30 C 5.854474 8.179291 7.946961 12.750430 9.092520 31 C 4.506562 6.813924 6.585649 11.490625 7.752118 32 H 6.802508 8.040154 7.144447 9.017821 7.252892 33 H 5.688171 7.593802 7.199240 11.311151 8.077961 34 H 2.489652 4.245334 3.229473 7.127368 3.830096 35 H 2.120816 4.259074 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818098 2.734929 2.724660 4.588577 2.160809 38 H 6.861877 5.068455 4.649429 2.673530 3.405619 39 H 6.185301 5.879596 4.636445 2.673579 3.405806 40 H 3.776266 4.027364 2.685753 4.597609 2.150682 41 H 4.924990 7.180647 6.337445 9.864254 6.984474 42 H 7.639958 10.041073 9.638792 13.993268 10.647317 43 H 6.488256 8.719927 8.630991 13.624754 9.850620 44 H 3.343056 5.069808 4.941484 9.816815 6.063072 45 H 2.571584 3.923295 3.505721 8.052993 4.429389 46 H 2.756875 4.791215 4.174167 8.554019 5.068697 47 H 2.695099 4.494740 4.395892 9.427009 5.581289 48 H 3.437675 5.711749 5.399207 10.229412 6.521053 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038282 9.086703 9.048649 7.955551 6.740578 27 C 8.739238 9.657336 9.422899 8.216275 7.123872 28 C 10.121145 11.043229 10.791143 9.566184 8.494248 29 C 10.854856 11.876013 11.752668 10.586020 9.433953 30 C 10.305424 11.423959 11.461904 10.391407 9.153711 31 C 8.942449 10.082128 10.175726 9.154176 7.887190 32 H 8.052789 8.508217 8.217718 7.430215 6.913403 33 H 9.089764 10.064320 10.129040 9.234502 8.167962 34 H 5.155274 6.041788 5.873071 4.756897 3.574052 35 H 6.798169 8.069721 8.394615 7.545775 6.169708 36 H 2.924868 4.245394 5.261166 5.279939 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327013 9.130447 8.762336 7.500633 6.509482 42 H 11.934161 12.945722 12.796265 11.610248 10.478403 43 H 11.013341 12.183929 12.307584 11.286225 10.016513 44 H 7.009609 8.170373 8.489795 7.732942 6.498106 45 H 5.364660 6.456008 6.741581 6.029154 4.846660 46 H 6.425498 7.411174 7.280479 6.125392 4.893986 47 H 6.780662 7.934323 8.076011 7.110815 5.798554 48 H 7.825738 8.926592 8.916024 7.805451 6.523612 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533721 5.463800 6.245551 7.015977 7.070922 33 H 3.044622 3.538556 3.906585 3.883843 3.429600 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021671 4.065928 36 H 7.287392 8.326641 9.605393 10.008484 9.166971 37 H 8.326560 9.166304 10.530259 11.147872 10.474724 38 H 10.060614 10.676257 12.062379 12.863764 12.365097 39 H 8.192212 8.270718 9.572511 10.686780 10.632444 40 H 5.931134 6.198624 7.549474 8.541127 8.353967 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917407 4.969038 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347507 3.694313 4.800464 5.516768 5.290118 47 H 4.007646 4.731057 5.656812 5.990288 5.435601 48 H 2.667873 3.178208 3.938816 4.281184 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972134 4.165174 0.000000 34 H 4.434431 4.965691 4.924726 0.000000 35 H 2.796607 7.125240 4.720582 3.515377 0.000000 36 H 7.805702 8.861303 8.518299 5.286008 5.201890 37 H 9.093194 8.517747 9.254863 5.684285 6.805394 38 H 11.009663 9.276698 10.904613 7.065815 8.938817 39 H 9.467863 7.465635 9.520383 5.037448 8.088558 40 H 7.143726 6.519427 7.581044 2.783327 5.628347 41 H 3.371838 5.125037 4.127383 3.185703 4.516305 42 H 3.388287 7.774433 4.645855 6.937067 6.028439 43 H 2.134542 7.864226 3.942679 6.556791 4.534059 44 H 2.799576 5.165052 2.694553 3.631025 2.580167 45 H 4.099090 4.604308 3.798730 2.525944 3.094546 46 H 4.288569 7.319553 6.176981 2.624372 3.062927 47 H 4.442130 8.545722 6.759411 3.894348 2.514834 48 H 3.111812 7.776606 5.647071 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709169 2.464213 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257421 8.866761 10.172353 7.450350 5.536708 42 H 11.070694 12.230958 13.937812 11.672008 9.566254 43 H 9.655712 11.096929 13.091844 11.581521 9.261081 44 H 5.955863 7.009038 8.972960 8.261372 6.070437 45 H 4.829050 5.474430 7.277444 6.600946 4.538238 46 H 5.804399 6.861116 8.438396 6.353535 4.009349 47 H 5.388495 6.968960 8.867627 7.527586 5.133069 48 H 6.710695 8.105502 9.918304 8.070981 5.680779 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522799 6.479792 6.126913 4.755448 4.377547 47 H 4.896042 6.910790 6.020254 4.915510 4.848513 48 H 3.518270 5.183750 4.622197 4.442342 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940502277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000090 0.000026 -0.000025 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 878. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2290 268. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 -0.000002967 -0.000001260 2 9 -0.000000982 -0.000001337 -0.000000250 3 9 0.000001058 0.000002909 0.000000896 4 8 0.000000439 0.000000854 0.000000254 5 7 -0.000001988 0.000000811 0.000000935 6 7 -0.000001983 0.000001237 0.000001005 7 7 -0.000002933 0.000002140 0.000001714 8 7 0.000000578 -0.000000922 -0.000000526 9 7 0.000001266 0.000001263 0.000000138 10 6 -0.000002725 0.000002375 0.000001817 11 6 -0.000002528 0.000001173 0.000001187 12 6 -0.000001425 -0.000000323 0.000000302 13 6 -0.000000088 0.000000050 -0.000000041 14 6 0.000000556 -0.000001103 -0.000000596 15 6 0.000001872 -0.000000822 -0.000000852 16 6 0.000000349 -0.000001557 -0.000000797 17 6 0.000000168 -0.000002677 -0.000001180 18 6 0.000000426 -0.000001525 -0.000000645 19 6 0.000001089 0.000000795 -0.000000050 20 6 0.000000650 -0.000000932 -0.000000555 21 6 0.000000214 -0.000001476 -0.000000692 22 6 0.000000475 -0.000000953 -0.000000542 23 6 0.000000968 0.000000178 -0.000000191 24 6 0.000001371 0.000000721 0.000000065 25 6 0.000001164 0.000000200 -0.000000247 26 6 -0.000000048 0.000000407 0.000000207 27 6 0.000000558 0.000001473 0.000000436 28 6 0.000000488 0.000001865 0.000000676 29 6 0.000000107 0.000001198 0.000000431 30 6 -0.000000419 0.000000097 0.000000172 31 6 -0.000000502 -0.000000235 0.000000040 32 1 -0.000002813 0.000002949 0.000002000 33 1 -0.000002595 0.000000818 0.000001058 34 1 0.000000518 0.000000557 0.000000108 35 1 0.000000106 -0.000001740 -0.000000774 36 1 0.000000050 -0.000003304 -0.000001397 37 1 -0.000000296 -0.000002292 -0.000000875 38 1 0.000000040 -0.000001314 -0.000000562 39 1 0.000001825 0.000001596 0.000000137 40 1 0.000001530 0.000000587 -0.000000217 41 1 0.000000861 0.000002041 0.000000584 42 1 0.000000120 0.000001514 0.000000605 43 1 -0.000000802 -0.000000458 0.000000041 44 1 -0.000001906 -0.000000870 0.000000099 45 1 -0.000001457 -0.000000554 0.000000195 46 1 0.000002276 -0.000000200 -0.000000723 47 1 0.000002280 -0.000001643 -0.000001323 48 1 0.000001963 -0.000000605 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000033 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 34 DE= -9.14D-11 DEPred=-1.20D-10 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00043 0.00206 0.00284 0.00437 0.00712 Eigenvalues --- 0.00765 0.00978 0.01022 0.01438 0.01651 Eigenvalues --- 0.01730 0.01802 0.01906 0.02062 0.02102 Eigenvalues --- 0.02148 0.02158 0.02181 0.02198 0.02201 Eigenvalues --- 0.02209 0.02212 0.02227 0.02234 0.02244 Eigenvalues --- 0.02262 0.02268 0.02277 0.02331 0.02361 Eigenvalues --- 0.02487 0.02677 0.02906 0.03602 0.04470 Eigenvalues --- 0.04862 0.05151 0.05204 0.05491 0.05548 Eigenvalues --- 0.05663 0.05929 0.06717 0.06927 0.07718 Eigenvalues --- 0.08395 0.08620 0.08845 0.09455 0.12698 Eigenvalues --- 0.14917 0.15529 0.15906 0.15949 0.15983 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16020 Eigenvalues --- 0.16029 0.16048 0.16342 0.17381 0.17881 Eigenvalues --- 0.18978 0.19984 0.20924 0.21987 0.22096 Eigenvalues --- 0.22742 0.22928 0.23066 0.23551 0.23837 Eigenvalues --- 0.24489 0.24636 0.24830 0.24944 0.25049 Eigenvalues --- 0.25123 0.25184 0.25894 0.26301 0.27451 Eigenvalues --- 0.28208 0.29351 0.30348 0.30465 0.31202 Eigenvalues --- 0.33112 0.33913 0.34436 0.34568 0.34576 Eigenvalues --- 0.34725 0.34740 0.34970 0.35394 0.35487 Eigenvalues --- 0.35494 0.35499 0.35546 0.35586 0.35613 Eigenvalues --- 0.35749 0.35810 0.36078 0.36450 0.37791 Eigenvalues --- 0.38984 0.39455 0.39935 0.42101 0.42563 Eigenvalues --- 0.43078 0.43873 0.45819 0.46021 0.46526 Eigenvalues --- 0.46805 0.46987 0.47362 0.47427 0.47660 Eigenvalues --- 0.48079 0.49390 0.50399 0.51558 0.52592 Eigenvalues --- 0.53250 0.53684 0.54139 0.56040 0.60218 Eigenvalues --- 0.64812 0.68321 1.30127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.93375636D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89172 0.10828 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 -0.00000 0.00000 -0.00000 1.86868 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 0.00000 2.14316 A14 2.21345 0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 -0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -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=-4.229131D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.947309 6.664787 2 9 0 -2.011667 10.803084 2.889790 3 9 0 2.350238 9.529780 -0.057545 4 8 0 1.107027 8.410660 4.441993 5 7 0 1.134244 11.170523 5.057577 6 7 0 2.182626 10.901192 5.861179 7 7 0 2.702070 12.555204 4.412917 8 7 0 -0.483037 7.355945 6.490639 9 7 0 3.712666 4.225222 12.039530 10 6 0 3.095552 11.755669 5.439656 11 6 0 1.462553 12.152703 4.199097 12 6 0 -0.086731 10.392875 5.137875 13 6 0 -0.045008 9.172777 4.182601 14 6 0 -1.330231 8.307879 4.366038 15 6 0 -1.303519 7.079300 3.446881 16 6 0 -1.463218 7.860756 5.798667 17 6 0 -2.194726 7.255842 8.035729 18 6 0 -0.875999 7.013133 7.769629 19 6 0 2.938084 4.698486 11.320622 20 6 0 0.107483 6.424505 8.696821 21 6 0 -0.142983 6.372157 10.074299 22 6 0 0.779612 5.804014 10.938440 23 6 0 1.975779 5.285923 10.427750 24 6 0 2.242414 5.340333 9.055412 25 6 0 1.310189 5.907565 8.199319 26 6 0 0.060977 9.664508 2.744029 27 6 0 1.175183 9.353311 1.965690 28 6 0 1.265674 9.842709 0.671713 29 6 0 0.286417 10.641224 0.103408 30 6 0 -0.830064 10.957731 0.870916 31 6 0 -0.920385 10.467534 2.162853 32 1 0 4.075907 11.808373 5.891446 33 1 0 0.775079 12.536840 3.457820 34 1 0 0.974041 7.975475 5.303709 35 1 0 -2.195511 8.928142 4.118699 36 1 0 -2.751249 7.051290 8.938267 37 1 0 -1.057075 6.792751 10.479317 38 1 0 0.584419 5.766620 12.004079 39 1 0 3.171416 4.937564 8.667997 40 1 0 1.505831 5.947207 7.134054 41 1 0 1.965550 8.736545 2.373454 42 1 0 0.399752 11.002917 -0.911410 43 1 0 -1.629382 11.578532 0.483783 44 1 0 -0.934953 11.038153 4.903620 45 1 0 -0.171354 10.052814 6.171531 46 1 0 -0.415558 6.478917 3.655472 47 1 0 -2.191357 6.465072 3.611103 48 1 0 -1.283060 7.385943 2.398710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828171 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660608 4.226025 4.800401 0.000000 5 N 5.455298 3.838107 5.507736 2.827814 0.000000 6 N 5.987444 5.141097 6.077842 3.061658 1.348118 7 N 7.641827 5.254442 5.409437 4.440975 2.188837 8 N 2.555512 5.213980 7.458667 2.799585 4.384093 9 N 9.343841 12.639384 13.279073 9.057031 10.180037 10 C 7.260273 5.787307 5.977399 4.017294 2.082093 11 C 6.584160 3.950438 5.078062 3.766734 1.345158 12 C 4.072546 2.987898 5.803115 2.416296 1.449815 13 C 4.022207 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723237 3.831238 5.624570 2.928054 5.027438 16 C 1.734138 4.173686 7.184936 2.957891 4.272070 17 C 1.716966 6.252769 9.556599 5.014989 5.939373 18 C 2.539539 6.282221 8.832144 4.118086 5.355389 19 C 8.188734 11.525844 12.375365 8.027984 9.185142 20 C 3.984525 7.575247 9.555711 4.800777 6.068198 21 C 4.696681 8.645361 10.901422 6.118896 7.058550 22 C 6.071701 9.877384 11.715797 7.007541 7.969300 23 C 6.755381 10.156753 11.317771 6.807936 8.010958 24 C 6.293533 9.271125 10.030408 5.656823 7.155547 25 C 4.977565 7.949335 9.076230 4.519320 6.131903 26 C 5.240804 2.369273 3.620454 2.355725 2.961838 27 C 6.417442 3.621024 2.346354 2.650531 3.586600 28 C 7.575739 4.072242 1.343883 4.036205 4.584340 29 C 7.801801 3.615427 2.349590 4.946933 5.053984 30 C 6.868867 2.344345 3.607688 4.795048 4.629462 31 C 5.549012 1.353487 4.062822 3.679077 3.618718 32 H 8.065555 6.861421 6.600032 4.739157 3.123391 33 H 6.732180 3.330844 4.886853 4.254898 2.134255 34 H 4.165841 4.768315 5.749159 0.974487 3.208516 35 H 2.834388 2.249316 6.202163 3.358433 4.122746 36 H 2.452842 7.155908 10.634506 6.078706 6.864757 37 H 4.417748 8.636836 11.407304 6.614397 7.304932 38 H 6.771129 10.732004 12.757832 8.028027 8.818071 39 H 7.120634 9.729150 9.894335 5.846640 7.485652 40 H 4.918513 7.346163 8.078796 3.670808 5.633194 41 H 6.582538 4.511701 2.585917 2.263209 3.717504 42 H 8.834258 4.505995 2.589134 5.989905 6.016342 43 H 7.291731 2.556625 4.508636 5.761144 5.359449 44 H 4.094914 2.295666 6.138472 3.359540 2.079135 45 H 3.531314 3.836598 6.740429 2.705962 2.048109 46 H 4.207376 4.672500 5.544717 2.582346 5.136044 47 H 3.481030 4.401242 6.593747 3.918550 5.940806 48 H 4.619199 3.528297 4.881606 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480040 6.441594 0.000000 9 N 9.223971 11.339098 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032289 0.000000 11 C 2.201658 1.320655 5.660863 11.374549 2.088853 12 C 2.435475 3.602588 3.348130 10.005409 3.474940 13 C 3.281371 4.363519 2.969812 10.016474 4.256129 14 C 4.615288 5.856741 2.477467 10.048949 5.712046 15 C 5.708669 6.852991 3.164520 10.350918 6.722455 16 C 4.747667 6.427112 1.301697 8.885677 6.006798 17 C 6.097414 8.073823 2.308074 7.753217 7.414518 18 C 5.302299 7.401665 1.381215 6.860055 6.610116 19 C 8.297578 10.464230 6.488058 1.157923 9.187731 20 C 5.691030 7.916388 2.466482 5.385898 6.925244 21 C 6.608404 8.853002 3.731769 4.830890 7.807063 22 C 7.329957 9.584199 4.877059 3.508247 8.427480 23 C 7.240691 9.462988 5.082480 2.596094 8.245762 24 C 6.413257 8.591765 4.250746 3.508572 7.413372 25 C 5.582505 7.775943 2.869329 4.832122 6.708472 26 C 3.968300 4.256369 4.434242 11.372204 4.565961 27 C 4.311114 4.309573 5.216735 11.585265 4.639782 28 C 5.375104 4.839160 6.565203 12.913993 5.453545 29 C 6.067546 5.298166 7.223700 13.977671 6.132599 30 C 5.829427 5.251063 6.683904 13.809454 6.076228 31 C 4.847097 4.747982 5.348176 12.569025 5.340831 32 H 2.099620 2.152030 6.400556 9.769087 1.080735 33 H 3.229964 2.150778 6.133720 12.302772 3.150000 34 H 3.214229 4.975290 1.978812 8.181428 4.336953 35 H 5.108547 6.101512 3.321216 10.943656 6.142898 36 H 6.973762 8.972768 3.350893 7.706277 8.279889 37 H 6.978693 9.172690 4.068939 5.637101 8.202016 38 H 8.164149 10.401686 5.836390 3.487563 9.233968 39 H 6.664893 8.738102 4.893310 3.488212 7.544170 40 H 5.159480 7.245771 2.520738 5.647925 6.255912 41 H 4.110601 4.391359 4.985262 10.809139 4.449001 42 H 7.004066 6.004891 8.298798 14.987975 6.940462 43 H 6.626204 5.929036 7.431465 14.701835 6.849603 44 H 3.264197 3.971168 4.035036 10.905853 4.128818 45 H 2.521366 4.196575 2.733511 9.136732 3.756066 46 H 5.583209 6.871288 2.968485 9.613210 6.584476 47 H 6.623725 7.853550 3.464642 10.531515 7.699704 48 H 6.029647 6.830779 4.169510 11.308972 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956855 2.518807 1.506662 2.483360 17 C 7.216278 4.762581 4.810667 3.914175 4.677921 18 C 6.680770 4.355655 4.268650 3.669758 4.344342 19 C 10.414348 8.933193 8.936971 8.922582 9.255014 20 C 7.407968 5.334021 5.287195 4.936578 5.475542 21 C 8.397050 6.366916 6.524199 6.143356 6.765322 22 C 9.283911 7.446795 7.594071 7.342836 7.879673 23 C 9.285051 7.636601 7.628440 7.536993 7.918493 24 C 8.402402 6.804425 6.607891 6.600027 6.859539 25 C 7.418001 5.607302 5.350906 5.237114 5.548883 26 C 3.205113 2.506558 1.523983 2.531169 3.006518 27 C 3.592670 3.568736 2.536958 3.623768 3.675461 28 C 4.221051 4.698753 3.806972 4.768906 4.683881 29 C 4.521342 5.054381 4.348103 5.121335 5.137510 30 C 4.214361 4.367899 3.843128 4.414495 4.679955 31 C 3.558718 3.090519 2.553833 3.112251 3.643576 32 H 3.132447 4.460836 5.181549 6.618659 7.568239 33 H 1.081515 2.856902 3.537622 4.810541 5.839985 34 H 4.348337 2.645101 1.931029 2.509858 3.072168 35 H 4.877057 2.762448 2.165316 1.092984 2.159909 36 H 8.138813 5.719164 5.868629 4.950110 5.679087 37 H 8.632425 6.514098 6.807161 6.304158 7.042586 38 H 10.122792 8.306470 8.554157 8.274271 8.860761 39 H 8.657338 7.268955 6.957096 7.080304 7.202231 40 H 6.864694 5.126885 4.639017 4.612801 4.771722 41 H 3.905908 3.820642 2.739645 3.875089 3.819099 42 H 5.344982 6.099398 5.431038 6.173129 6.106602 43 H 4.867576 5.044416 4.688193 5.085132 5.397149 44 H 2.736167 1.091211 2.188949 2.810629 4.234436 45 H 3.312050 1.091443 2.178593 2.765429 4.188950 46 H 6.001222 4.198180 2.769847 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169655 1.092018 48 H 5.788072 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939346 3.765103 2.455015 2.421146 25 C 4.155703 3.758861 2.487233 3.722156 1.400441 26 C 3.861024 6.236342 5.758851 10.319742 6.777575 27 C 4.886777 7.252657 6.585551 10.596696 7.417952 28 C 6.136828 8.537856 7.935596 11.944005 8.799312 29 C 6.574816 8.974330 8.560677 12.968167 9.573896 30 C 5.854474 8.179293 7.946962 12.750429 9.092520 31 C 4.506562 6.813925 6.585650 11.490623 7.752118 32 H 6.802513 8.040169 7.144456 9.017820 7.252900 33 H 5.688172 7.593809 7.199243 11.311147 8.077962 34 H 2.489653 4.245337 3.229475 7.127368 3.830097 35 H 2.120816 4.259074 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209917 6.601501 2.936580 37 H 4.818099 2.734927 2.724659 4.588576 2.160808 38 H 6.861878 5.068455 4.649429 2.673530 3.405619 39 H 6.185300 5.879597 4.636445 2.673579 3.405806 40 H 3.776265 4.027365 2.685753 4.597609 2.150682 41 H 4.924991 7.180650 6.337448 9.864256 6.984477 42 H 7.639958 10.041074 9.638794 13.993269 10.647318 43 H 6.488256 8.719928 8.630991 13.624752 9.850619 44 H 3.343057 5.069814 4.941485 9.816808 6.063069 45 H 2.571587 3.923305 3.505724 8.052985 4.429387 46 H 2.756874 4.791211 4.174168 8.554027 5.068702 47 H 2.695099 4.494736 4.395893 9.427019 5.581294 48 H 3.437675 5.711746 5.399208 10.229418 6.521056 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038286 9.086706 9.048648 7.955547 6.740574 27 C 8.739244 9.657340 9.422900 8.216273 7.123870 28 C 10.121150 11.043234 10.791145 9.566182 8.494245 29 C 10.854860 11.876016 11.752669 10.586017 9.433950 30 C 10.305427 11.423962 11.461903 10.391404 9.153707 31 C 8.942452 10.082129 10.175724 9.154172 7.887186 32 H 8.052809 8.508233 8.217721 7.430203 6.913393 33 H 9.089772 10.064326 10.129038 9.234492 8.167953 34 H 5.155279 6.041792 5.873071 4.756893 3.574047 35 H 6.798170 8.069722 8.394614 7.545774 6.169707 36 H 2.924866 4.245394 5.261167 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130453 8.762338 7.500632 6.509480 42 H 11.934165 12.945726 12.796266 11.610246 10.478401 43 H 11.013343 12.183931 12.307583 11.286220 10.016509 44 H 7.009612 8.170374 8.489790 7.732930 6.498095 45 H 5.364666 6.456010 6.741575 6.029140 4.846647 46 H 6.425500 7.411177 7.280486 6.125402 4.893995 47 H 6.780662 7.934326 8.076020 7.110828 5.798566 48 H 7.825740 8.926595 8.916030 7.805458 6.523619 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533719 5.463798 6.245547 7.015971 7.070917 33 H 3.044623 3.538558 3.906586 3.883842 3.429597 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742935 4.022163 4.969704 5.021671 4.065928 36 H 7.287394 8.326644 9.605395 10.008486 9.166973 37 H 8.326567 9.166313 10.530267 11.147879 10.474730 38 H 10.060619 10.676264 12.062386 12.863769 12.365101 39 H 8.192205 8.270712 9.572506 10.686774 10.632438 40 H 5.931126 6.198617 7.549468 8.541121 8.353961 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347507 3.694314 4.800464 5.516768 5.290117 47 H 4.007645 4.731057 5.656811 5.990287 5.435598 48 H 2.667872 3.178207 3.938815 4.281183 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376769 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965693 4.924728 0.000000 35 H 2.796606 7.125240 4.720579 3.515378 0.000000 36 H 7.805704 8.861321 8.518307 5.286011 5.201890 37 H 9.093200 8.517777 9.254879 5.684293 6.805395 38 H 11.009667 9.276721 10.904623 7.065820 8.938818 39 H 9.467856 7.465611 9.520367 5.037440 8.088556 40 H 7.143719 6.519404 7.581027 2.783314 5.628346 41 H 3.371838 5.125037 4.127386 3.185704 4.516306 42 H 3.388287 7.774427 4.645854 6.937068 6.028439 43 H 2.134542 7.864221 3.942674 6.556791 4.534058 44 H 2.799575 5.165052 2.694552 3.631023 2.580166 45 H 4.099090 4.604308 3.798730 2.525941 3.094547 46 H 4.288569 7.319558 6.176983 2.624377 3.062927 47 H 4.442128 8.545726 6.759409 3.894352 2.514833 48 H 3.111810 7.776606 5.647069 3.725730 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304757 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479220 0.000000 41 H 8.257424 8.866770 10.172361 7.450345 5.536701 42 H 11.070695 12.230965 13.937818 11.672003 9.566248 43 H 9.655714 11.096934 13.091848 11.581515 9.261074 44 H 5.955870 7.009048 8.972964 8.261356 6.070420 45 H 4.829062 5.474444 7.277450 6.600927 4.538217 46 H 5.804394 6.861116 8.438399 6.353547 4.009362 47 H 5.388489 6.968956 8.867628 7.527602 5.133086 48 H 6.710691 8.105502 9.918306 8.070989 5.680788 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506573 0.000000 45 H 4.552396 7.169163 6.066642 1.778082 0.000000 46 H 3.522801 6.479793 6.126912 4.755448 4.377548 47 H 4.896043 6.910789 6.020251 4.915509 4.848515 48 H 3.518270 5.183749 4.622195 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939544901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2442. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2442. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000020 -0.000002929 -0.000001209 2 9 -0.000001034 -0.000001288 -0.000000255 3 9 0.000000995 0.000002927 0.000000959 4 8 0.000000382 0.000000899 0.000000252 5 7 -0.000002023 0.000000507 0.000000794 6 7 -0.000002166 0.000001723 0.000001405 7 7 -0.000002965 0.000002159 0.000001698 8 7 0.000000668 -0.000001001 -0.000000547 9 7 0.000001291 0.000001196 0.000000137 10 6 -0.000002511 0.000002062 0.000001560 11 6 -0.000002534 0.000001370 0.000001263 12 6 -0.000001348 -0.000000198 0.000000239 13 6 -0.000000037 -0.000000123 0.000000089 14 6 0.000000522 -0.000001105 -0.000000635 15 6 0.000001841 -0.000000901 -0.000000907 16 6 0.000000415 -0.000001504 -0.000000752 17 6 0.000000208 -0.000002626 -0.000001137 18 6 0.000000433 -0.000001496 -0.000000779 19 6 0.000001199 0.000000758 0.000000085 20 6 0.000000600 -0.000000920 -0.000000552 21 6 0.000000192 -0.000001422 -0.000000670 22 6 0.000000261 -0.000000837 -0.000000429 23 6 0.000000960 0.000000194 -0.000000193 24 6 0.000001378 0.000000717 -0.000000234 25 6 0.000001208 0.000000152 -0.000000295 26 6 -0.000000020 0.000000379 0.000000162 27 6 0.000000483 0.000001502 0.000000501 28 6 0.000000605 0.000001870 0.000000513 29 6 0.000000051 0.000001186 0.000000526 30 6 -0.000000439 0.000000097 0.000000160 31 6 -0.000000427 -0.000000283 -0.000000050 32 1 -0.000002817 0.000002954 0.000002034 33 1 -0.000002591 0.000000800 0.000001064 34 1 0.000000486 0.000000569 0.000000051 35 1 0.000000127 -0.000001766 -0.000000756 36 1 0.000000035 -0.000003296 -0.000001384 37 1 -0.000000258 -0.000002272 -0.000000864 38 1 0.000000047 -0.000001294 -0.000000532 39 1 0.000001854 0.000001540 0.000000129 40 1 0.000001533 0.000000556 -0.000000179 41 1 0.000000878 0.000002039 0.000000615 42 1 0.000000131 0.000001512 0.000000591 43 1 -0.000000816 -0.000000467 0.000000042 44 1 -0.000001859 -0.000000921 0.000000159 45 1 -0.000001511 -0.000000592 0.000000180 46 1 0.000002280 -0.000000192 -0.000000715 47 1 0.000002315 -0.000001625 -0.000001324 48 1 0.000001957 -0.000000611 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000053 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 35 DE= -6.78D-11 DEPred=-4.23D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00095 0.00211 0.00287 0.00371 0.00481 Eigenvalues --- 0.00730 0.00957 0.01002 0.01392 0.01654 Eigenvalues --- 0.01748 0.01811 0.01913 0.02062 0.02101 Eigenvalues --- 0.02148 0.02157 0.02180 0.02197 0.02200 Eigenvalues --- 0.02208 0.02212 0.02223 0.02234 0.02244 Eigenvalues --- 0.02263 0.02267 0.02278 0.02321 0.02365 Eigenvalues --- 0.02488 0.02754 0.02851 0.03567 0.04467 Eigenvalues --- 0.04877 0.05008 0.05200 0.05486 0.05549 Eigenvalues --- 0.05662 0.05900 0.06697 0.06939 0.07604 Eigenvalues --- 0.08397 0.08489 0.08756 0.09425 0.12664 Eigenvalues --- 0.14613 0.15470 0.15897 0.15955 0.15983 Eigenvalues --- 0.15999 0.16001 0.16003 0.16009 0.16017 Eigenvalues --- 0.16035 0.16046 0.16362 0.17410 0.17834 Eigenvalues --- 0.18938 0.19785 0.20748 0.21933 0.22067 Eigenvalues --- 0.22635 0.22917 0.22962 0.23532 0.23848 Eigenvalues --- 0.24558 0.24648 0.24821 0.24956 0.25076 Eigenvalues --- 0.25103 0.25213 0.25901 0.26154 0.27670 Eigenvalues --- 0.28335 0.29368 0.30256 0.30443 0.31162 Eigenvalues --- 0.33169 0.33998 0.34458 0.34574 0.34602 Eigenvalues --- 0.34721 0.34771 0.34945 0.35388 0.35485 Eigenvalues --- 0.35492 0.35495 0.35542 0.35580 0.35605 Eigenvalues --- 0.35748 0.35811 0.36092 0.36494 0.37435 Eigenvalues --- 0.38697 0.39424 0.39904 0.42104 0.42561 Eigenvalues --- 0.43136 0.43818 0.45812 0.45886 0.46541 Eigenvalues --- 0.46836 0.46982 0.47304 0.47433 0.47646 Eigenvalues --- 0.48076 0.49485 0.50273 0.50986 0.52414 Eigenvalues --- 0.53055 0.53650 0.54168 0.55984 0.60146 Eigenvalues --- 0.64801 0.67904 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.70194014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.51444120D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -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 0.000397 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-4.934101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947413 6.664829 2 9 0 -2.011692 10.803039 2.889739 3 9 0 2.350284 9.529788 -0.057513 4 8 0 1.107041 8.410715 4.442024 5 7 0 1.134192 11.170578 5.057577 6 7 0 2.182555 10.901293 5.861220 7 7 0 2.702018 12.555256 4.412910 8 7 0 -0.483026 7.355939 6.490640 9 7 0 3.712629 4.225055 12.039475 10 6 0 3.095484 11.755761 5.439686 11 6 0 1.462513 12.152730 4.199070 12 6 0 -0.086770 10.392910 5.137864 13 6 0 -0.045009 9.172799 4.182607 14 6 0 -1.330215 8.307875 4.366043 15 6 0 -1.303465 7.079281 3.446906 16 6 0 -1.463202 7.860777 5.798679 17 6 0 -2.194687 7.255942 8.035769 18 6 0 -0.875977 7.013170 7.769644 19 6 0 2.938058 4.698359 11.320580 20 6 0 0.107496 6.424506 8.696825 21 6 0 -0.142931 6.372215 10.074312 22 6 0 0.779652 5.804031 10.938439 23 6 0 1.975767 5.285843 10.427724 24 6 0 2.242364 5.340198 9.055377 25 6 0 1.310151 5.907472 8.199298 26 6 0 0.060983 9.664511 2.744028 27 6 0 1.175206 9.353327 1.965709 28 6 0 1.265703 9.842704 0.671724 29 6 0 0.286434 10.641184 0.103392 30 6 0 -0.830066 10.957678 0.870880 31 6 0 -0.920391 10.467502 2.162824 32 1 0 4.075825 11.808493 5.891503 33 1 0 0.775052 12.536832 3.457761 34 1 0 0.974046 7.975514 5.303730 35 1 0 -2.195507 8.928114 4.118685 36 1 0 -2.751200 7.051428 8.938322 37 1 0 -1.056981 6.792883 10.479347 38 1 0 0.584489 5.766678 12.004086 39 1 0 3.171327 4.937354 8.667943 40 1 0 1.505762 5.947071 7.134025 41 1 0 1.965582 8.736586 2.373495 42 1 0 0.399773 11.002862 -0.911431 43 1 0 -1.629394 11.578452 0.483724 44 1 0 -0.935003 11.038169 4.903591 45 1 0 -0.171403 10.052859 6.171523 46 1 0 -0.415488 6.478926 3.655511 47 1 0 -2.191287 6.465031 3.611135 48 1 0 -1.283010 7.385907 2.398731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828142 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660586 4.226027 4.800397 0.000000 5 N 5.455213 3.838123 5.507742 2.827806 0.000000 6 N 5.987348 5.141114 6.077875 3.061671 1.348118 7 N 7.641743 5.254463 5.409424 4.440949 2.188837 8 N 2.555514 5.214000 7.458658 2.799587 4.384122 9 N 9.343839 12.639438 13.279055 9.057047 10.180154 10 C 7.260179 5.787327 5.977414 4.017283 2.082093 11 C 6.584085 3.950457 5.078038 3.766705 1.345159 12 C 4.072469 2.987908 5.803117 2.416294 1.449814 13 C 4.022176 2.863046 4.882980 1.405450 2.479356 14 C 2.842616 2.978209 5.882771 2.440608 3.840129 15 C 3.723287 3.831239 5.624573 2.928057 5.027439 16 C 1.734138 4.173689 7.184933 2.957887 4.272057 17 C 1.716966 6.252759 9.556587 5.014969 5.939313 18 C 2.539539 6.282231 8.832130 4.118076 5.355383 19 C 8.188731 11.525894 12.375347 8.027998 9.185247 20 C 3.984525 7.575272 9.555695 4.800775 6.068231 21 C 4.696684 8.645378 10.901389 6.118871 7.058538 22 C 6.071703 9.877411 11.715764 7.007524 7.969321 23 C 6.755379 10.156796 11.317753 6.807945 8.011044 24 C 6.293530 9.271177 10.030408 5.656859 7.155682 25 C 4.977561 7.949380 9.076232 4.519357 6.132019 26 C 5.240784 2.369274 3.620454 2.355724 2.961845 27 C 6.417429 3.621024 2.346354 2.650528 3.586604 28 C 7.575731 4.072242 1.343882 4.036203 4.584349 29 C 7.801790 3.615427 2.349590 4.946930 5.053998 30 C 6.868851 2.344344 3.607688 4.795048 4.629479 31 C 5.548991 1.353488 4.062822 3.679077 3.618732 32 H 8.065456 6.861442 6.600060 4.739152 3.123391 33 H 6.732116 3.330861 4.886801 4.254860 2.134255 34 H 4.165816 4.768320 5.749150 0.974487 3.208531 35 H 2.834383 2.249319 6.202166 3.358434 4.122749 36 H 2.452842 7.155893 10.634494 6.078682 6.864681 37 H 4.417754 8.636838 11.407258 6.614351 7.304864 38 H 6.771132 10.732027 12.757790 8.027999 8.818066 39 H 7.120630 9.729213 9.894349 5.846700 7.485836 40 H 4.918506 7.346215 8.078818 3.670884 5.633358 41 H 6.582526 4.511701 2.585917 2.263205 3.717502 42 H 8.834250 4.505994 2.589134 5.989902 6.016357 43 H 7.291715 2.556624 4.508636 5.761144 5.359468 44 H 4.094833 2.295680 6.138476 3.359539 2.079137 45 H 3.531216 3.836605 6.740430 2.705961 2.048108 46 H 4.207429 4.672497 5.544710 2.582345 5.136039 47 H 3.481106 4.401247 6.593753 3.918549 5.940806 48 H 4.619240 3.528294 4.881617 3.307208 5.218818 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480069 6.441612 0.000000 9 N 9.224105 11.339228 7.628600 0.000000 10 C 1.319563 1.359513 5.767900 10.032428 0.000000 11 C 2.201658 1.320655 5.660885 11.374666 2.088853 12 C 2.435474 3.602588 3.348165 10.005504 3.474939 13 C 3.281383 4.363509 2.969824 10.016506 4.256129 14 C 4.615293 5.856736 2.477463 10.048943 5.712044 15 C 5.708680 6.852982 3.164487 10.350848 6.722454 16 C 4.747651 6.427095 1.301697 8.885676 6.006779 17 C 6.097335 8.073758 2.308074 7.753214 7.414440 18 C 5.302282 7.401651 1.381215 6.860054 6.610097 19 C 8.297698 10.464342 6.488056 1.157924 9.187852 20 C 5.691058 7.916411 2.466482 5.385897 6.925265 21 C 6.608372 8.852978 3.731767 4.830890 7.807026 22 C 7.329964 9.584210 4.877058 3.508248 8.427483 23 C 7.240787 9.463075 5.082479 2.596093 8.245855 24 C 6.413423 8.591906 4.250746 3.508570 7.413534 25 C 5.582647 7.776057 2.869330 4.832120 6.708603 26 C 3.968323 4.256365 4.434247 11.372227 4.565971 27 C 4.311143 4.309559 5.216731 11.585268 4.639792 28 C 5.375137 4.839155 6.565199 12.913993 5.453563 29 C 6.067579 5.298176 7.223699 13.977683 6.132624 30 C 5.829456 5.251082 6.683911 13.809483 6.076255 31 C 4.847121 4.747995 5.348187 12.569060 5.340851 32 H 2.099619 2.152031 6.400572 9.769238 1.080735 33 H 3.229964 2.150778 6.133740 12.302878 3.150000 34 H 3.214261 4.975288 1.978809 8.181445 4.336963 35 H 5.108550 6.101515 3.321219 10.943663 6.142899 36 H 6.973661 8.972685 3.350894 7.706272 8.279790 37 H 6.978590 9.172605 4.068936 5.637102 8.201909 38 H 8.164122 10.401667 5.836388 3.487566 9.233935 39 H 6.665128 8.738306 4.893311 3.488210 7.544406 40 H 5.159689 7.245937 2.520740 5.647924 6.256107 41 H 4.110628 4.391332 4.985253 10.809129 4.449002 42 H 7.004101 6.004904 8.298796 14.987983 6.940490 43 H 6.626233 5.929062 7.431474 14.701872 6.849632 44 H 3.264192 3.971177 4.035073 10.905954 4.128821 45 H 2.521357 4.196577 2.733555 9.136841 3.756063 46 H 5.583217 6.871265 2.968445 9.613123 6.584466 47 H 6.623729 7.853542 3.464595 10.531412 7.699699 48 H 6.029669 6.830779 4.169484 11.308906 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339593 1.550139 0.000000 14 C 4.755010 2.547398 1.559967 0.000000 15 C 5.827201 3.914055 2.551036 1.534591 0.000000 16 C 5.435018 2.956846 2.518802 1.506661 2.483362 17 C 7.216225 4.762534 4.810646 3.914175 4.677943 18 C 6.680765 4.355658 4.268646 3.669755 4.344328 19 C 10.414452 8.933279 8.937000 8.922576 9.254948 20 C 7.407997 5.334057 5.287204 4.936574 5.475508 21 C 8.397040 6.366920 6.524190 6.143351 6.765301 22 C 9.283932 7.446823 7.594072 7.342831 7.879639 23 C 9.285134 7.636676 7.628463 7.536988 7.918435 24 C 8.402529 6.804534 6.607934 6.600022 6.859466 25 C 7.418106 5.607399 5.350946 5.237110 5.548816 26 C 3.205100 2.506561 1.523983 2.531171 3.006521 27 C 3.592646 3.568737 2.536957 3.623770 3.675464 28 C 4.221034 4.698758 3.806973 4.768909 4.683884 29 C 4.521339 5.054387 4.348104 5.121335 5.137510 30 C 4.214370 4.367907 3.843130 4.414496 4.679955 31 C 3.558725 3.090526 2.553835 3.112253 3.643577 32 H 3.132448 4.460834 5.181552 6.618658 7.568240 33 H 1.081515 2.856902 3.537601 4.810531 5.839967 34 H 4.348334 2.645118 1.931031 2.509849 3.072147 35 H 4.877060 2.762449 2.165317 1.092983 2.159910 36 H 8.138745 5.719106 5.868604 4.950110 5.679116 37 H 8.632363 6.514057 6.807130 6.304153 7.042585 38 H 10.122789 8.306480 8.554148 8.274266 8.860735 39 H 8.657513 7.269095 6.957158 7.080299 7.202142 40 H 6.864841 5.127017 4.639082 4.612796 4.771636 41 H 3.905873 3.820641 2.739643 3.875089 3.819102 42 H 5.344982 6.099404 5.431039 6.173130 6.106603 43 H 4.867594 5.044424 4.688196 5.085133 5.397148 44 H 2.736180 1.091211 2.188952 2.810633 4.234440 45 H 3.312055 1.091443 2.178593 2.765425 4.188946 46 H 6.001200 4.198178 2.769844 2.164864 1.091992 47 H 6.785708 4.710427 3.502156 2.169655 1.092017 48 H 5.788067 4.239801 2.812089 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737142 6.608804 5.702136 0.000000 20 C 3.595722 2.535415 1.474247 4.227974 0.000000 21 C 4.715928 3.024291 2.501934 3.721219 1.401043 22 C 5.973084 4.402299 3.774173 2.455048 2.421078 23 C 6.315446 5.195713 4.263976 1.438170 2.789804 24 C 5.539912 4.939343 3.765102 2.455014 2.421146 25 C 4.155702 3.758857 2.487233 3.722155 1.400442 26 C 3.861022 6.236327 5.758847 10.319762 6.777579 27 C 4.886774 7.252643 6.585541 10.596697 7.417945 28 C 6.136826 8.537845 7.935587 11.944003 8.799305 29 C 6.574814 8.974320 8.560672 12.968176 9.573895 30 C 5.854474 8.179283 7.946962 12.750454 9.092529 31 C 4.506562 6.813914 6.585653 11.490655 7.752131 32 H 6.802492 8.040082 7.144430 9.017949 7.252915 33 H 5.688161 7.593768 7.199242 11.311242 8.077992 34 H 2.489642 4.245314 3.229462 7.127382 3.830095 35 H 2.120816 4.259073 4.328704 9.803653 5.703616 36 H 3.488745 1.079877 2.209917 6.601496 2.936579 37 H 4.818098 2.734936 2.724661 4.588577 2.160809 38 H 6.861878 5.068458 4.649430 2.673531 3.405619 39 H 6.185300 5.879592 4.636444 2.673578 3.405806 40 H 3.776263 4.027358 2.685751 4.597608 2.150682 41 H 4.924985 7.180633 6.337432 9.864245 6.984461 42 H 7.639957 10.041066 9.638788 13.993275 10.647316 43 H 6.488256 8.719921 8.630995 13.624784 9.850633 44 H 3.343052 5.069771 4.941494 9.816900 6.063110 45 H 2.571572 3.923243 3.505728 8.053087 4.429433 46 H 2.756879 4.791238 4.174154 8.553945 5.068660 47 H 2.695099 4.494767 4.395873 9.426922 5.581244 48 H 3.437676 5.711764 5.399197 10.229357 6.521027 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791581 2.429114 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038275 9.086703 9.048664 7.955579 6.740604 27 C 8.739219 9.657321 9.422899 8.216290 7.123886 28 C 10.121127 11.043214 10.791141 9.566194 8.494257 29 C 10.854847 11.876008 11.752675 10.586036 9.433967 30 C 10.305426 11.423968 11.461924 10.391435 9.153733 31 C 8.942453 10.082139 10.175751 9.154210 7.887218 32 H 8.052758 8.508225 8.217816 7.430378 6.913532 33 H 9.089772 10.064352 10.129114 9.234601 8.168043 34 H 5.155256 6.041778 5.873082 4.756929 3.574084 35 H 6.798175 8.069728 8.394620 7.545779 6.169710 36 H 2.924872 4.245396 5.261163 5.279934 4.283616 37 H 1.084667 2.135841 3.386945 3.876037 3.403806 38 H 2.149381 1.084014 2.156797 3.409592 3.875928 39 H 3.875694 3.409749 2.155838 1.084140 2.150519 40 H 3.397679 3.875727 3.392135 2.145337 1.083807 41 H 8.326984 9.130421 8.762325 7.500641 6.509490 42 H 11.934151 12.945716 12.796269 11.610261 10.478414 43 H 11.013349 12.183945 12.307610 11.286255 10.016538 44 H 7.009626 8.170412 8.489869 7.733037 6.498188 45 H 5.364673 6.456047 6.741664 6.029267 4.846763 46 H 6.425471 7.411132 7.280413 6.125311 4.893913 47 H 6.780637 7.934279 8.075934 7.110716 5.798464 48 H 7.825721 8.926563 8.915977 7.805391 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386391 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533734 5.463816 6.245575 7.016005 7.070948 33 H 3.044592 3.538509 3.906541 3.883815 3.429590 34 H 3.199761 3.616796 5.002694 5.884057 5.638997 35 H 2.742938 4.022166 4.969708 5.021675 4.065932 36 H 7.287376 8.326628 9.605383 10.008474 9.166961 37 H 8.326539 9.166273 10.530230 11.147853 10.474715 38 H 10.060608 10.676235 12.062358 12.863754 12.365101 39 H 8.192254 8.270747 9.572533 10.686806 10.632481 40 H 5.931174 6.198656 7.549498 8.541151 8.353997 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746386 3.990341 4.917413 4.969046 4.034880 45 H 3.457244 4.471193 5.688342 6.113751 5.417504 46 H 3.347503 3.694309 4.800458 5.516760 5.290110 47 H 4.007651 4.731062 5.656818 5.990293 5.435605 48 H 2.667879 3.178218 3.938825 4.281187 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376792 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434432 4.965707 4.924716 0.000000 35 H 2.796610 7.125242 4.720581 3.515373 0.000000 36 H 7.805690 8.861210 8.518255 5.285986 5.201888 37 H 9.093186 8.517650 9.254835 5.684250 6.805400 38 H 11.009670 9.276671 10.904631 7.065796 8.938825 39 H 9.467907 7.465875 9.520515 5.037498 8.088561 40 H 7.143763 6.519613 7.581148 2.783394 5.628347 41 H 3.371838 5.125048 4.127331 3.185695 4.516307 42 H 3.388286 7.774465 4.645830 6.937063 6.028442 43 H 2.134542 7.864255 3.942683 6.556792 4.534062 44 H 2.799586 5.165052 2.694570 3.631037 2.580170 45 H 4.099095 4.604303 3.798737 2.525961 3.094542 46 H 4.288564 7.319552 6.176950 2.624348 3.062927 47 H 4.442134 8.545721 6.759398 3.894325 2.514837 48 H 3.111811 7.776621 5.647052 3.725716 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304774 0.000000 38 H 4.709174 2.464214 0.000000 39 H 6.294342 4.960117 4.302250 0.000000 40 H 4.753611 4.298166 4.959715 2.479221 0.000000 41 H 8.257405 8.866719 10.172318 7.450373 5.536739 42 H 11.070686 12.230939 13.937801 11.672030 9.566273 43 H 9.655704 11.096928 13.091857 11.581560 9.261110 44 H 5.955814 7.009021 8.972987 8.261490 6.070539 45 H 4.828988 5.474399 7.277466 6.601087 4.538368 46 H 5.804429 6.861109 8.438362 6.353437 4.009256 47 H 5.388532 6.968965 8.867596 7.527465 5.132953 48 H 6.710716 8.105500 9.918281 8.070908 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966352 4.506585 0.000000 45 H 4.552394 7.169168 6.066649 1.778080 0.000000 46 H 3.522796 6.479784 6.126905 4.755449 4.377544 47 H 4.896046 6.910795 6.020257 4.915514 4.848508 48 H 3.518284 5.183752 4.622192 4.442347 4.752080 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776150 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722498 0.0650733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932860912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000052 0.000036 -0.000037 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3411 1985. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3092 1482. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000003069 -0.000001414 2 9 -0.000000679 -0.000001448 -0.000000098 3 9 0.000001320 0.000002864 0.000000630 4 8 0.000000729 0.000000443 0.000000399 5 7 -0.000001802 0.000001449 0.000000952 6 7 -0.000001567 0.000000208 0.000000139 7 7 -0.000002374 0.000001328 0.000001199 8 7 -0.000000023 -0.000000938 -0.000000459 9 7 0.000000906 0.000001510 -0.000000186 10 6 -0.000003390 0.000003543 0.000002698 11 6 -0.000003083 0.000001107 0.000001833 12 6 -0.000001581 -0.000001108 0.000000125 13 6 -0.000000644 0.000001000 -0.000000322 14 6 0.000000998 -0.000001236 -0.000000575 15 6 0.000002019 -0.000000500 -0.000000534 16 6 0.000000597 -0.000001715 -0.000000685 17 6 0.000000044 -0.000002709 -0.000001094 18 6 0.000000662 -0.000001573 -0.000000581 19 6 0.000001818 0.000000380 0.000000669 20 6 0.000000879 -0.000001026 -0.000000592 21 6 0.000000326 -0.000001526 -0.000001114 22 6 0.000000660 -0.000001046 -0.000000793 23 6 0.000000682 0.000000323 -0.000000470 24 6 0.000001223 0.000000803 0.000000418 25 6 0.000000637 0.000000413 -0.000000132 26 6 -0.000000308 0.000000406 0.000000140 27 6 0.000000929 0.000001366 0.000000188 28 6 -0.000000167 0.000001906 0.000001381 29 6 0.000000453 0.000001242 -0.000000005 30 6 -0.000000229 0.000000015 0.000000231 31 6 -0.000000825 -0.000000235 0.000000505 32 1 -0.000002774 0.000002975 0.000001899 33 1 -0.000002476 0.000000882 0.000000921 34 1 0.000000515 0.000000573 0.000000183 35 1 -0.000000021 -0.000001536 -0.000000904 36 1 0.000000081 -0.000003293 -0.000001404 37 1 -0.000000368 -0.000002289 -0.000000876 38 1 0.000000127 -0.000001366 -0.000000538 39 1 0.000001812 0.000001632 0.000000214 40 1 0.000001511 0.000000639 -0.000000261 41 1 0.000000784 0.000002139 0.000000495 42 1 0.000000076 0.000001511 0.000000676 43 1 -0.000000834 -0.000000443 0.000000041 44 1 -0.000002076 -0.000000642 -0.000000264 45 1 -0.000001270 -0.000000452 0.000000298 46 1 0.000002225 -0.000000168 -0.000000776 47 1 0.000002141 -0.000001726 -0.000001331 48 1 0.000002022 -0.000000611 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000902 RMS 0.000000214 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 24 36 DE= 1.24D-10 DEPred=-4.93D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00239 0.00257 0.00292 0.00429 Eigenvalues --- 0.00728 0.00902 0.01004 0.01431 0.01648 Eigenvalues --- 0.01754 0.01814 0.01899 0.02044 0.02102 Eigenvalues --- 0.02148 0.02158 0.02186 0.02197 0.02201 Eigenvalues --- 0.02207 0.02213 0.02230 0.02234 0.02246 Eigenvalues --- 0.02257 0.02268 0.02279 0.02342 0.02399 Eigenvalues --- 0.02484 0.02682 0.02882 0.03632 0.04468 Eigenvalues --- 0.04730 0.04987 0.05166 0.05488 0.05564 Eigenvalues --- 0.05662 0.05938 0.06494 0.06735 0.07086 Eigenvalues --- 0.07910 0.08486 0.08779 0.09430 0.12456 Eigenvalues --- 0.14350 0.15512 0.15895 0.15954 0.15985 Eigenvalues --- 0.15999 0.16001 0.16004 0.16009 0.16016 Eigenvalues --- 0.16036 0.16055 0.16370 0.17186 0.17863 Eigenvalues --- 0.18977 0.19714 0.21114 0.21776 0.22015 Eigenvalues --- 0.22346 0.22947 0.23094 0.23586 0.23957 Eigenvalues --- 0.24573 0.24638 0.24832 0.24927 0.25079 Eigenvalues --- 0.25127 0.25258 0.25901 0.25970 0.27441 Eigenvalues --- 0.28621 0.29352 0.30343 0.30454 0.31140 Eigenvalues --- 0.33207 0.33943 0.34323 0.34577 0.34583 Eigenvalues --- 0.34681 0.34761 0.34922 0.35402 0.35485 Eigenvalues --- 0.35494 0.35499 0.35538 0.35579 0.35596 Eigenvalues --- 0.35761 0.35812 0.36102 0.36354 0.37101 Eigenvalues --- 0.38936 0.39521 0.39978 0.42115 0.42557 Eigenvalues --- 0.43026 0.43888 0.45591 0.45824 0.46576 Eigenvalues --- 0.46962 0.46999 0.47295 0.47470 0.47631 Eigenvalues --- 0.48077 0.49551 0.49750 0.50630 0.52273 Eigenvalues --- 0.52980 0.53594 0.54197 0.56064 0.60171 Eigenvalues --- 0.64810 0.68248 1.30304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.93343624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40084 0.59916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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-3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-9.374925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947358 6.664806 2 9 0 -2.011677 10.803065 2.889772 3 9 0 2.350254 9.529785 -0.057536 4 8 0 1.107034 8.410682 4.442006 5 7 0 1.134223 11.170546 5.057575 6 7 0 2.182598 10.901233 5.861194 7 7 0 2.702050 12.555226 4.412913 8 7 0 -0.483033 7.355940 6.490639 9 7 0 3.712650 4.225151 12.039509 10 6 0 3.095524 11.755709 5.439668 11 6 0 1.462537 12.152715 4.199085 12 6 0 -0.086746 10.392890 5.137868 13 6 0 -0.045007 9.172786 4.182603 14 6 0 -1.330223 8.307877 4.366040 15 6 0 -1.303494 7.079291 3.446893 16 6 0 -1.463210 7.860765 5.798672 17 6 0 -2.194709 7.255889 8.035747 18 6 0 -0.875990 7.013149 7.769636 19 6 0 2.938072 4.698432 11.320606 20 6 0 0.107487 6.424504 8.696823 21 6 0 -0.142965 6.372175 10.074305 22 6 0 0.779625 5.804014 10.938440 23 6 0 1.975773 5.285889 10.427740 24 6 0 2.242394 5.340280 9.055399 25 6 0 1.310174 5.907530 8.199312 26 6 0 0.060980 9.664508 2.744027 27 6 0 1.175192 9.353317 1.965696 28 6 0 1.265684 9.842708 0.671715 29 6 0 0.286421 10.641209 0.103401 30 6 0 -0.830067 10.957710 0.870902 31 6 0 -0.920388 10.467520 2.162842 32 1 0 4.075873 11.808425 5.891470 33 1 0 0.775070 12.536837 3.457793 34 1 0 0.974044 7.975491 5.303717 35 1 0 -2.195508 8.928130 4.118692 36 1 0 -2.751228 7.051355 8.938292 37 1 0 -1.057041 6.792796 10.479329 38 1 0 0.584443 5.766633 12.004082 39 1 0 3.171382 4.937484 8.667977 40 1 0 1.505806 5.947158 7.134044 41 1 0 1.965563 8.736562 2.373467 42 1 0 0.399756 11.002896 -0.911419 43 1 0 -1.629389 11.578499 0.483761 44 1 0 -0.934972 11.038160 4.903602 45 1 0 -0.171374 10.052835 6.171526 46 1 0 -0.415528 6.478918 3.655494 47 1 0 -2.191327 6.465055 3.611116 48 1 0 -1.283033 7.385925 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828154 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226025 4.800402 0.000000 5 N 5.455260 3.838111 5.507738 2.827811 0.000000 6 N 5.987401 5.141101 6.077856 3.061663 1.348118 7 N 7.641789 5.254450 5.409433 4.440964 2.188837 8 N 2.555513 5.213988 7.458667 2.799588 4.384108 9 N 9.343841 12.639405 13.279071 9.057039 10.180088 10 C 7.260230 5.787314 5.977409 4.017291 2.082093 11 C 6.584126 3.950445 5.078053 3.766723 1.345158 12 C 4.072511 2.987898 5.803114 2.416295 1.449815 13 C 4.022193 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723259 3.831240 5.624573 2.928054 5.027438 16 C 1.734138 4.173685 7.184936 2.957890 4.272065 17 C 1.716966 6.252761 9.556596 5.014981 5.939347 18 C 2.539539 6.282223 8.832142 4.118083 5.355388 19 C 8.188734 11.525863 12.375363 8.027991 9.185189 20 C 3.984525 7.575255 9.555709 4.800778 6.068214 21 C 4.696682 8.645368 10.901414 6.118889 7.058552 22 C 6.071701 9.877394 11.715789 7.007537 7.969314 23 C 6.755381 10.156769 11.317769 6.807941 8.010997 24 C 6.293532 9.271143 10.030412 5.656838 7.155602 25 C 4.977563 7.949350 9.076234 4.519335 6.131950 26 C 5.240794 2.369273 3.620454 2.355725 2.961841 27 C 6.417436 3.621024 2.346354 2.650531 3.586602 28 C 7.575735 4.072242 1.343883 4.036206 4.584343 29 C 7.801794 3.615427 2.349589 4.946933 5.053989 30 C 6.868857 2.344345 3.607687 4.795049 4.629467 31 C 5.549000 1.353487 4.062822 3.679078 3.618723 32 H 8.065511 6.861429 6.600048 4.739157 3.123391 33 H 6.732152 3.330852 4.886830 4.254884 2.134255 34 H 4.165830 4.768315 5.749158 0.974487 3.208523 35 H 2.834386 2.249316 6.202163 3.358433 4.122747 36 H 2.452842 7.155897 10.634503 6.078696 6.864724 37 H 4.417749 8.636838 11.407291 6.614382 7.304913 38 H 6.771130 10.732014 12.757821 8.028019 8.818077 39 H 7.120633 9.729172 9.894344 5.846663 7.485725 40 H 4.918510 7.346180 8.078807 3.670836 5.633256 41 H 6.582534 4.511701 2.585917 2.263210 3.717504 42 H 8.834253 4.505995 2.589134 5.989905 6.016347 43 H 7.291720 2.556625 4.508636 5.761144 5.359455 44 H 4.094879 2.295665 6.138469 3.359539 2.079135 45 H 3.531270 3.836595 6.740430 2.705963 2.048109 46 H 4.207398 4.672501 5.544720 2.582345 5.136042 47 H 3.481065 4.401243 6.593750 3.918549 5.940806 48 H 4.619219 3.528299 4.881609 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480055 6.441604 0.000000 9 N 9.224029 11.339154 7.628600 0.000000 10 C 1.319563 1.359513 5.767892 10.032350 0.000000 11 C 2.201658 1.320655 5.660875 11.374600 2.088853 12 C 2.435475 3.602588 3.348148 10.005451 3.474940 13 C 3.281375 4.363515 2.969819 10.016489 4.256130 14 C 4.615289 5.856739 2.477466 10.048947 5.712045 15 C 5.708671 6.852988 3.164504 10.350887 6.722455 16 C 4.747660 6.427105 1.301697 8.885677 6.006791 17 C 6.097380 8.073794 2.308074 7.753217 7.414484 18 C 5.302293 7.401660 1.381215 6.860055 6.610110 19 C 8.297631 10.464279 6.488057 1.157923 9.187785 20 C 5.691044 7.916400 2.466482 5.385898 6.925256 21 C 6.608397 8.852998 3.731769 4.830891 7.807055 22 C 7.329966 9.584210 4.877059 3.508247 8.427488 23 C 7.240734 9.463027 5.082480 2.596094 8.245804 24 C 6.413324 8.591822 4.250745 3.508571 7.413438 25 C 5.582562 7.775988 2.869328 4.832122 6.708525 26 C 3.968309 4.256369 4.434246 11.372215 4.565968 27 C 4.311127 4.309569 5.216736 11.585270 4.639790 28 C 5.375118 4.839159 6.565204 12.913997 5.453555 29 C 6.067559 5.298171 7.223702 13.977679 6.132611 30 C 5.829438 5.251071 6.683908 13.809468 6.076240 31 C 4.847106 4.747988 5.348181 12.569040 5.340840 32 H 2.099620 2.152030 6.400566 9.769153 1.080735 33 H 3.229965 2.150778 6.133733 12.302819 3.150000 34 H 3.214242 4.975290 1.978812 8.181436 4.336958 35 H 5.108548 6.101514 3.321218 10.943659 6.142899 36 H 6.973717 8.972730 3.350893 7.706276 8.279844 37 H 6.978660 9.172664 4.068939 5.637102 8.201981 38 H 8.164147 10.401687 5.836390 3.487564 9.233963 39 H 6.664985 8.738182 4.893309 3.488211 7.544264 40 H 5.159560 7.245834 2.520737 5.647925 6.255987 41 H 4.110613 4.391349 4.985262 10.809139 4.449005 42 H 7.004080 6.004897 8.298799 14.987982 6.940475 43 H 6.626215 5.929047 7.431469 14.701851 6.849615 44 H 3.264195 3.971170 4.035056 10.905900 4.128819 45 H 2.521363 4.196575 2.733534 9.136781 3.756065 46 H 5.583211 6.871280 2.968464 9.613169 6.584473 47 H 6.623726 7.853547 3.464621 10.531472 7.699703 48 H 6.029652 6.830778 4.169496 11.308941 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827208 3.914052 2.551035 1.534591 0.000000 16 C 5.435026 2.956852 2.518805 1.506662 2.483360 17 C 7.216255 4.762561 4.810658 3.914175 4.677930 18 C 6.680770 4.355658 4.268650 3.669756 4.344334 19 C 10.414394 8.933232 8.936985 8.922579 9.254984 20 C 7.407983 5.334039 5.287201 4.936576 5.475525 21 C 8.397052 6.366924 6.524199 6.143355 6.765310 22 C 9.283925 7.446812 7.594075 7.342834 7.879656 23 C 9.285088 7.636635 7.628451 7.536991 7.918466 24 C 8.402454 6.804470 6.607909 6.600024 6.859506 25 C 7.418043 5.607342 5.350922 5.237111 5.548853 26 C 3.205110 2.506558 1.523983 2.531170 3.006519 27 C 3.592662 3.568735 2.536958 3.623769 3.675463 28 C 4.221045 4.698753 3.806972 4.768907 4.683883 29 C 4.521341 5.054381 4.348103 5.121335 5.137512 30 C 4.214365 4.367899 3.843128 4.414495 4.679957 31 C 3.558722 3.090519 2.553833 3.112251 3.643577 32 H 3.132448 4.460836 5.181551 6.618659 7.568240 33 H 1.081515 2.856902 3.537615 4.810538 5.839980 34 H 4.348337 2.645108 1.931030 2.509853 3.072157 35 H 4.877059 2.762448 2.165316 1.092984 2.159909 36 H 8.138782 5.719138 5.868618 4.950110 5.679100 37 H 8.632408 6.514089 6.807153 6.304157 7.042583 38 H 10.122799 8.306481 8.554158 8.274269 8.860748 39 H 8.657407 7.269011 6.957120 7.080300 7.202192 40 H 6.864750 5.126936 4.639041 4.612797 4.771684 41 H 3.905895 3.820642 2.739645 3.875090 3.819100 42 H 5.344982 6.099398 5.431038 6.173130 6.106605 43 H 4.867583 5.044416 4.688193 5.085132 5.397151 44 H 2.736170 1.091211 2.188949 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001215 4.198178 2.769847 2.164863 1.091992 47 H 6.785713 4.710426 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400441 26 C 3.861023 6.236335 5.758851 10.319752 6.777578 27 C 4.886777 7.252652 6.585549 10.596700 7.417952 28 C 6.136827 8.537852 7.935594 11.944008 8.799312 29 C 6.574815 8.974326 8.560677 12.968174 9.573898 30 C 5.854473 8.179287 7.946962 12.750441 9.092524 31 C 4.506561 6.813919 6.585651 11.490637 7.752123 32 H 6.802505 8.040131 7.144447 9.017877 7.252909 33 H 5.688169 7.593792 7.199245 11.311190 8.077978 34 H 2.489649 4.245328 3.229471 7.127375 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734929 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673531 3.405619 39 H 6.185299 5.879596 4.636445 2.673578 3.405806 40 H 3.776263 4.027363 2.685752 4.597609 2.150682 41 H 4.924991 7.180645 6.337445 9.864257 6.984474 42 H 7.639958 10.041070 9.638793 13.993275 10.647319 43 H 6.488255 8.719922 8.630991 13.624766 9.850624 44 H 3.343057 5.069798 4.941492 9.816851 6.063091 45 H 2.571581 3.923279 3.505729 8.053032 4.429410 46 H 2.756874 4.791220 4.174158 8.553988 5.068679 47 H 2.695100 4.494751 4.395885 9.426978 5.581273 48 H 3.437675 5.711754 5.399202 10.229389 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038284 9.086708 9.048657 7.955560 6.740586 27 C 8.739238 9.657337 9.422903 8.216281 7.123878 28 C 10.121145 11.043230 10.791147 9.566189 8.494252 29 C 10.854858 11.876016 11.752674 10.586026 9.433958 30 C 10.305428 11.423966 11.461913 10.391416 9.153717 31 C 8.942454 10.082135 10.175736 9.154187 7.887198 32 H 8.052795 8.508237 8.217764 7.430275 6.913450 33 H 9.089779 10.064343 10.129073 9.234537 8.167990 34 H 5.155273 6.041788 5.873077 4.756908 3.574062 35 H 6.798173 8.069725 8.394617 7.545775 6.169707 36 H 2.924867 4.245394 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130445 8.762337 7.500639 6.509487 42 H 11.934163 12.945726 12.796270 11.610254 10.478408 43 H 11.013346 12.183938 12.307594 11.286234 10.016519 44 H 7.009626 8.170397 8.489827 7.732976 6.498135 45 H 5.364676 6.456032 6.741616 6.029194 4.846696 46 H 6.425482 7.411153 7.280451 6.125360 4.893957 47 H 6.780650 7.934305 8.075984 7.110782 5.798524 48 H 7.825729 8.926578 8.916004 7.805426 6.523591 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533728 5.463809 6.245562 7.015988 7.070931 33 H 3.044612 3.538538 3.906567 3.883829 3.429594 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021671 4.065927 36 H 7.287386 8.326638 9.605390 10.008480 9.166965 37 H 8.326560 9.166302 10.530256 11.147872 10.474726 38 H 10.060618 10.676257 12.062379 12.863767 12.365104 39 H 8.192224 8.270727 9.572518 10.686788 10.632454 40 H 5.931143 6.198632 7.549481 8.541133 8.353973 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347509 3.694316 4.800467 5.516771 5.290120 47 H 4.007646 4.731059 5.656814 5.990289 5.435600 48 H 2.667873 3.178209 3.938818 4.281186 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965700 4.924724 0.000000 35 H 2.796606 7.125241 4.720582 3.515375 0.000000 36 H 7.805696 8.861272 8.518284 5.286001 5.201889 37 H 9.093197 8.517734 9.254870 5.684279 6.805399 38 H 11.009671 9.276710 10.904634 7.065814 8.938823 39 H 9.467875 7.465716 9.520425 5.037462 8.088557 40 H 7.143734 6.519485 7.581073 2.783344 5.628345 41 H 3.371838 5.125046 4.127364 3.185703 4.516306 42 H 3.388287 7.774446 4.645842 6.937067 6.028438 43 H 2.134542 7.864236 3.942677 6.556791 4.534057 44 H 2.799573 5.165051 2.694558 3.631029 2.580168 45 H 4.099089 4.604306 3.798733 2.525952 3.094545 46 H 4.288571 7.319557 6.176973 2.624363 3.062927 47 H 4.442129 8.545725 6.759406 3.894340 2.514834 48 H 3.111812 7.776611 5.647063 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304760 0.000000 38 H 4.709169 2.464214 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866756 10.172349 7.450358 5.536717 42 H 11.070690 12.230958 13.937815 11.672015 9.566258 43 H 9.655706 11.096933 13.091853 11.581532 9.261086 44 H 5.955848 7.009048 8.972983 8.261411 6.070467 45 H 4.829029 5.474434 7.277465 6.600993 4.538277 46 H 5.804407 6.861107 8.438377 6.353497 4.009315 47 H 5.388510 6.968957 8.867613 7.527546 5.133033 48 H 6.710703 8.105499 9.918293 8.070951 5.680753 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552397 7.169163 6.066640 1.778082 0.000000 46 H 3.522803 6.479795 6.126914 4.755448 4.377546 47 H 4.896045 6.910791 6.020253 4.915510 4.848512 48 H 3.518271 5.183751 4.622198 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936958244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000022 -0.000021 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 -0.000002928 -0.000001220 2 9 -0.000001090 -0.000001297 -0.000000247 3 9 0.000000995 0.000002911 0.000000951 4 8 0.000000376 0.000000884 0.000000209 5 7 -0.000002018 0.000000709 0.000000916 6 7 -0.000002136 0.000001454 0.000001223 7 7 -0.000002973 0.000002338 0.000001765 8 7 0.000000588 -0.000000911 -0.000000534 9 7 0.000001335 0.000001186 0.000000204 10 6 -0.000002583 0.000002116 0.000001598 11 6 -0.000002448 0.000001159 0.000001093 12 6 -0.000001498 -0.000000157 0.000000362 13 6 0.000000034 -0.000000084 0.000000059 14 6 0.000000468 -0.000001144 -0.000000640 15 6 0.000001876 -0.000000911 -0.000000935 16 6 0.000000487 -0.000001516 -0.000000790 17 6 0.000000233 -0.000002662 -0.000001157 18 6 0.000000417 -0.000001510 -0.000000740 19 6 0.000001056 0.000000832 -0.000000088 20 6 0.000000610 -0.000000916 -0.000000616 21 6 0.000000208 -0.000001478 -0.000000592 22 6 0.000000333 -0.000000883 -0.000000430 23 6 0.000000970 0.000000194 -0.000000164 24 6 0.000001404 0.000000718 -0.000000132 25 6 0.000001234 0.000000172 -0.000000269 26 6 -0.000000010 0.000000400 0.000000225 27 6 0.000000443 0.000001509 0.000000501 28 6 0.000000616 0.000001872 0.000000504 29 6 0.000000032 0.000001172 0.000000549 30 6 -0.000000441 0.000000127 0.000000124 31 6 -0.000000320 -0.000000298 -0.000000063 32 1 -0.000002823 0.000002949 0.000002025 33 1 -0.000002592 0.000000787 0.000001085 34 1 0.000000518 0.000000575 0.000000068 35 1 0.000000120 -0.000001763 -0.000000737 36 1 0.000000009 -0.000003303 -0.000001381 37 1 -0.000000279 -0.000002291 -0.000000864 38 1 0.000000040 -0.000001296 -0.000000572 39 1 0.000001837 0.000001565 0.000000130 40 1 0.000001538 0.000000559 -0.000000179 41 1 0.000000882 0.000002022 0.000000611 42 1 0.000000131 0.000001514 0.000000591 43 1 -0.000000808 -0.000000460 0.000000041 44 1 -0.000001802 -0.000000944 0.000000211 45 1 -0.000001480 -0.000000561 0.000000140 46 1 0.000002251 -0.000000187 -0.000000722 47 1 0.000002303 -0.000001620 -0.000001323 48 1 0.000001949 -0.000000605 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000025 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 37 DE= -5.05D-11 DEPred=-9.37D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00204 0.00320 0.00395 0.00531 Eigenvalues --- 0.00722 0.00929 0.01012 0.01421 0.01653 Eigenvalues --- 0.01746 0.01816 0.01911 0.02057 0.02101 Eigenvalues --- 0.02148 0.02158 0.02186 0.02198 0.02199 Eigenvalues --- 0.02208 0.02212 0.02224 0.02234 0.02245 Eigenvalues --- 0.02266 0.02268 0.02278 0.02345 0.02394 Eigenvalues --- 0.02489 0.02744 0.02899 0.03616 0.04477 Eigenvalues --- 0.04891 0.05048 0.05170 0.05468 0.05569 Eigenvalues --- 0.05662 0.05921 0.06725 0.06941 0.07764 Eigenvalues --- 0.08514 0.08525 0.08785 0.09484 0.12739 Eigenvalues --- 0.14597 0.15577 0.15898 0.15950 0.15984 Eigenvalues --- 0.15998 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16043 0.16047 0.16337 0.17397 0.17839 Eigenvalues --- 0.18979 0.19970 0.21304 0.21996 0.22057 Eigenvalues --- 0.22716 0.22968 0.22981 0.23590 0.23949 Eigenvalues --- 0.24616 0.24649 0.24837 0.24954 0.25079 Eigenvalues --- 0.25137 0.25307 0.25933 0.26174 0.27684 Eigenvalues --- 0.28421 0.29387 0.30361 0.30380 0.31082 Eigenvalues --- 0.33229 0.34046 0.34387 0.34569 0.34606 Eigenvalues --- 0.34717 0.34783 0.34954 0.35382 0.35490 Eigenvalues --- 0.35492 0.35510 0.35545 0.35591 0.35619 Eigenvalues --- 0.35768 0.35812 0.36101 0.36520 0.37909 Eigenvalues --- 0.39166 0.39347 0.40040 0.42141 0.42554 Eigenvalues --- 0.43105 0.43834 0.45798 0.45849 0.46588 Eigenvalues --- 0.46935 0.46990 0.47212 0.47400 0.47655 Eigenvalues --- 0.48083 0.49267 0.50227 0.51617 0.52591 Eigenvalues --- 0.53287 0.53695 0.54161 0.56113 0.60190 Eigenvalues --- 0.64746 0.68372 1.30268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.66877898D-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: 0.89647 0.10353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 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0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.563550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947367 6.664810 2 9 0 -2.011678 10.803062 2.889769 3 9 0 2.350256 9.529784 -0.057534 4 8 0 1.107035 8.410686 4.442008 5 7 0 1.134222 11.170550 5.057572 6 7 0 2.182595 10.901243 5.861193 7 7 0 2.702047 12.555230 4.412907 8 7 0 -0.483032 7.355941 6.490641 9 7 0 3.712646 4.225136 12.039506 10 6 0 3.095521 11.755718 5.439666 11 6 0 1.462536 12.152715 4.199077 12 6 0 -0.086747 10.392893 5.137867 13 6 0 -0.045007 9.172788 4.182604 14 6 0 -1.330222 8.307878 4.366042 15 6 0 -1.303492 7.079291 3.446896 16 6 0 -1.463209 7.860768 5.798675 17 6 0 -2.194707 7.255896 8.035751 18 6 0 -0.875988 7.013152 7.769639 19 6 0 2.938069 4.698420 11.320604 20 6 0 0.107488 6.424504 8.696825 21 6 0 -0.142965 6.372170 10.074306 22 6 0 0.779623 5.804006 10.938440 23 6 0 1.975772 5.285881 10.427739 24 6 0 2.242394 5.340277 9.055399 25 6 0 1.310175 5.907530 8.199312 26 6 0 0.060980 9.664508 2.744028 27 6 0 1.175193 9.353317 1.965697 28 6 0 1.265685 9.842706 0.671716 29 6 0 0.286422 10.641205 0.103400 30 6 0 -0.830067 10.957705 0.870900 31 6 0 -0.920389 10.467518 2.162840 32 1 0 4.075868 11.808438 5.891470 33 1 0 0.775069 12.536833 3.457782 34 1 0 0.974045 7.975495 5.303719 35 1 0 -2.195508 8.928130 4.118693 36 1 0 -2.751225 7.051366 8.938297 37 1 0 -1.057042 6.792790 10.479331 38 1 0 0.584440 5.766622 12.004081 39 1 0 3.171382 4.937482 8.667976 40 1 0 1.505807 5.947162 7.134045 41 1 0 1.965565 8.736564 2.373470 42 1 0 0.399757 11.002890 -0.911420 43 1 0 -1.629391 11.578493 0.483757 44 1 0 -0.934974 11.038162 4.903602 45 1 0 -0.171374 10.052840 6.171525 46 1 0 -0.415525 6.478919 3.655497 47 1 0 -2.191324 6.465054 3.611120 48 1 0 -1.283031 7.385924 2.398723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828152 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660597 4.226025 4.800401 0.000000 5 N 5.455256 3.838112 5.507737 2.827810 0.000000 6 N 5.987397 5.141102 6.077857 3.061665 1.348118 7 N 7.641785 5.254451 5.409429 4.440964 2.188837 8 N 2.555513 5.213989 7.458667 2.799589 4.384113 9 N 9.343841 12.639410 13.279072 9.057042 10.180101 10 C 7.260226 5.787315 5.977408 4.017293 2.082093 11 C 6.584122 3.950445 5.078047 3.766720 1.345158 12 C 4.072507 2.987899 5.803114 2.416295 1.449815 13 C 4.022191 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723262 3.831238 5.624573 2.928054 5.027437 16 C 1.734138 4.173685 7.184936 2.957889 4.272065 17 C 1.716966 6.252760 9.556595 5.014980 5.939346 18 C 2.539539 6.282224 8.832141 4.118083 5.355391 19 C 8.188734 11.525868 12.375363 8.027994 9.185200 20 C 3.984525 7.575258 9.555708 4.800779 6.068220 21 C 4.696682 8.645372 10.901415 6.118891 7.058561 22 C 6.071701 9.877399 11.715790 7.007539 7.969325 23 C 6.755381 10.156773 11.317769 6.807943 8.011007 24 C 6.293532 9.271146 10.030411 5.656839 7.155610 25 C 4.977564 7.949351 9.076233 4.519335 6.131955 26 C 5.240793 2.369273 3.620454 2.355725 2.961840 27 C 6.417435 3.621024 2.346354 2.650531 3.586600 28 C 7.575734 4.072242 1.343883 4.036205 4.584341 29 C 7.801793 3.615427 2.349590 4.946933 5.053988 30 C 6.868856 2.344345 3.607687 4.795048 4.629466 31 C 5.548999 1.353488 4.062822 3.679077 3.618722 32 H 8.065507 6.861429 6.600049 4.739159 3.123391 33 H 6.732148 3.330850 4.886820 4.254879 2.134255 34 H 4.165829 4.768316 5.749157 0.974487 3.208524 35 H 2.834385 2.249315 6.202163 3.358433 4.122747 36 H 2.452842 7.155896 10.634502 6.078696 6.864722 37 H 4.417749 8.636843 11.407293 6.614385 7.304922 38 H 6.771130 10.732019 12.757823 8.028022 8.818089 39 H 7.120633 9.729173 9.894342 5.846664 7.485732 40 H 4.918511 7.346179 8.078804 3.670835 5.633259 41 H 6.582533 4.511701 2.585917 2.263210 3.717502 42 H 8.834252 4.505995 2.589134 5.989905 6.016346 43 H 7.291718 2.556625 4.508636 5.761144 5.359455 44 H 4.094874 2.295667 6.138470 3.359539 2.079135 45 H 3.531266 3.836597 6.740429 2.705962 2.048108 46 H 4.207401 4.672500 5.544720 2.582346 5.136042 47 H 3.481070 4.401241 6.593750 3.918550 5.940806 48 H 4.619221 3.528297 4.881609 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480060 6.441608 0.000000 9 N 9.224045 11.339171 7.628601 0.000000 10 C 1.319563 1.359513 5.767897 10.032367 0.000000 11 C 2.201658 1.320655 5.660878 11.374613 2.088853 12 C 2.435474 3.602588 3.348152 10.005460 3.474940 13 C 3.281376 4.363515 2.969821 10.016493 4.256131 14 C 4.615290 5.856739 2.477465 10.048947 5.712046 15 C 5.708673 6.852987 3.164502 10.350883 6.722456 16 C 4.747661 6.427106 1.301697 8.885677 6.006791 17 C 6.097379 8.073793 2.308074 7.753217 7.414483 18 C 5.302297 7.401663 1.381215 6.860055 6.610113 19 C 8.297645 10.464294 6.488057 1.157923 9.187801 20 C 5.691051 7.916407 2.466482 5.385898 6.925263 21 C 6.608407 8.853009 3.731769 4.830890 7.807065 22 C 7.329978 9.584222 4.877060 3.508247 8.427501 23 C 7.240746 9.463040 5.082480 2.596094 8.245817 24 C 6.413335 8.591831 4.250745 3.508571 7.413450 25 C 5.582570 7.775995 2.869328 4.832122 6.708533 26 C 3.968310 4.256368 4.434247 11.372218 4.565968 27 C 4.311128 4.309566 5.216736 11.585272 4.639790 28 C 5.375119 4.839156 6.565204 12.913998 5.453555 29 C 6.067560 5.298169 7.223702 13.977681 6.132611 30 C 5.829439 5.251070 6.683909 13.809471 6.076240 31 C 4.847107 4.747987 5.348182 12.569043 5.340841 32 H 2.099620 2.152030 6.400571 9.769173 1.080735 33 H 3.229964 2.150778 6.133734 12.302831 3.150000 34 H 3.214245 4.975290 1.978813 8.181439 4.336961 35 H 5.108549 6.101513 3.321218 10.943660 6.142899 36 H 6.973715 8.972729 3.350893 7.706276 8.279842 37 H 6.978670 9.172675 4.068940 5.637102 8.201991 38 H 8.164160 10.401701 5.836390 3.487564 9.233978 39 H 6.664996 8.738191 4.893308 3.488211 7.544275 40 H 5.159565 7.245837 2.520735 5.647925 6.255992 41 H 4.110614 4.391346 4.985262 10.809140 4.449005 42 H 7.004081 6.004895 8.298799 14.987984 6.940475 43 H 6.626215 5.929046 7.431470 14.701855 6.849616 44 H 3.264195 3.971171 4.035059 10.905908 4.128818 45 H 2.521361 4.196575 2.733538 9.136790 3.756063 46 H 5.583213 6.871279 2.968462 9.613165 6.584475 47 H 6.623728 7.853546 3.464619 10.531466 7.699704 48 H 6.029654 6.830776 4.169495 11.308937 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956852 2.518805 1.506661 2.483360 17 C 7.216254 4.762560 4.810658 3.914175 4.677931 18 C 6.680772 4.355660 4.268651 3.669756 4.344334 19 C 10.414406 8.933240 8.936988 8.922579 9.254980 20 C 7.407988 5.334043 5.287202 4.936576 5.475524 21 C 8.397062 6.366930 6.524202 6.143355 6.765309 22 C 9.283937 7.446820 7.594078 7.342835 7.879654 23 C 9.285098 7.636642 7.628454 7.536991 7.918463 24 C 8.402461 6.804475 6.607910 6.600023 6.859503 25 C 7.418048 5.607345 5.350923 5.237110 5.548850 26 C 3.205106 2.506558 1.523983 2.531170 3.006519 27 C 3.592656 3.568735 2.536958 3.623769 3.675463 28 C 4.221039 4.698753 3.806972 4.768907 4.683883 29 C 4.521337 5.054382 4.348103 5.121335 5.137511 30 C 4.214362 4.367900 3.843128 4.414494 4.679955 31 C 3.558719 3.090520 2.553833 3.112251 3.643576 32 H 3.132447 4.460835 5.181553 6.618660 7.568242 33 H 1.081515 2.856902 3.537611 4.810535 5.839974 34 H 4.348336 2.645109 1.931030 2.509853 3.072157 35 H 4.877058 2.762448 2.165317 1.092984 2.159909 36 H 8.138780 5.719136 5.868617 4.950110 5.679102 37 H 8.632419 6.514096 6.807156 6.304159 7.042582 38 H 10.122812 8.306490 8.554162 8.274270 8.860745 39 H 8.657413 7.269015 6.957121 7.080299 7.202188 40 H 6.864751 5.126937 4.639040 4.612795 4.771682 41 H 3.905889 3.820641 2.739645 3.875090 3.819101 42 H 5.344978 6.099398 5.431038 6.173130 6.106604 43 H 4.867581 5.044416 4.688193 5.085132 5.397149 44 H 2.736172 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001213 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400441 26 C 3.861023 6.236335 5.758851 10.319755 6.777579 27 C 4.886777 7.252652 6.585549 10.596701 7.417952 28 C 6.136827 8.537852 7.935594 11.944010 8.799312 29 C 6.574815 8.974325 8.560677 12.968176 9.573899 30 C 5.854473 8.179286 7.946962 12.750444 9.092526 31 C 4.506561 6.813918 6.585651 11.490640 7.752125 32 H 6.802506 8.040130 7.144451 9.017896 7.252917 33 H 5.688168 7.593791 7.199247 11.311200 8.077982 34 H 2.489648 4.245328 3.229471 7.127377 3.830099 35 H 2.120816 4.259073 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734928 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673531 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776262 4.027364 2.685752 4.597609 2.150682 41 H 4.924991 7.180645 6.337445 9.864257 6.984474 42 H 7.639957 10.041070 9.638793 13.993277 10.647320 43 H 6.488254 8.719922 8.630992 13.624770 9.850626 44 H 3.343056 5.069795 4.941493 9.816859 6.063094 45 H 2.571582 3.923278 3.505731 8.053040 4.429415 46 H 2.756875 4.791222 4.174158 8.553984 5.068677 47 H 2.695100 4.494753 4.395884 9.426973 5.581270 48 H 3.437675 5.711755 5.399201 10.229385 6.521039 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038287 9.086711 9.048659 7.955561 6.740586 27 C 8.739240 9.657339 9.422904 8.216281 7.123877 28 C 10.121147 11.043232 10.791148 9.566189 8.494251 29 C 10.854860 11.876019 11.752676 10.586026 9.433957 30 C 10.305432 11.423969 11.461915 10.391417 9.153717 31 C 8.942457 10.082139 10.175739 9.154188 7.887198 32 H 8.052806 8.508251 8.217779 7.430288 6.913459 33 H 9.089787 10.064354 10.129081 9.234542 8.167993 34 H 5.155274 6.041791 5.873079 4.756909 3.574062 35 H 6.798175 8.069727 8.394618 7.545775 6.169707 36 H 2.924866 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327012 9.130446 8.762338 7.500638 6.509486 42 H 11.934165 12.945728 12.796271 11.610254 10.478407 43 H 11.013350 12.183942 12.307597 11.286235 10.016519 44 H 7.009632 8.170404 8.489834 7.732980 6.498137 45 H 5.364684 6.456040 6.741623 6.029200 4.846700 46 H 6.425480 7.411150 7.280447 6.125356 4.893954 47 H 6.780647 7.934301 8.075979 7.110777 5.798520 48 H 7.825728 8.926576 8.916001 7.805423 6.523588 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463810 6.245563 7.015989 7.070932 33 H 3.044605 3.538529 3.906557 3.883821 3.429587 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065928 36 H 7.287385 8.326637 9.605390 10.008479 9.166964 37 H 8.326563 9.166304 10.530259 11.147876 10.474731 38 H 10.060622 10.676260 12.062382 12.863771 12.365108 39 H 8.192224 8.270726 9.572517 10.686787 10.632454 40 H 5.931142 6.198630 7.549478 8.541131 8.353972 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347508 3.694316 4.800467 5.516769 5.290118 47 H 4.007646 4.731059 5.656814 5.990288 5.435599 48 H 2.667873 3.178209 3.938818 4.281184 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972123 4.165173 0.000000 34 H 4.434431 4.965704 4.924722 0.000000 35 H 2.796606 7.125242 4.720579 3.515375 0.000000 36 H 7.805695 8.861270 8.518283 5.286001 5.201888 37 H 9.093201 8.517744 9.254880 5.684282 6.805401 38 H 11.009675 9.276725 10.904647 7.065816 8.938824 39 H 9.467876 7.465730 9.520429 5.037463 8.088556 40 H 7.143733 6.519491 7.581072 2.783343 5.628343 41 H 3.371838 5.125047 4.127355 3.185702 4.516307 42 H 3.388287 7.774447 4.645834 6.937067 6.028439 43 H 2.134542 7.864236 3.942673 6.556791 4.534057 44 H 2.799575 5.165051 2.694560 3.631030 2.580167 45 H 4.099090 4.604305 3.798734 2.525952 3.094546 46 H 4.288569 7.319560 6.176967 2.624363 3.062927 47 H 4.442128 8.545727 6.759401 3.894340 2.514834 48 H 3.111811 7.776613 5.647056 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304757 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866757 10.172351 7.450357 5.536715 42 H 11.070689 12.230962 13.937819 11.672014 9.566256 43 H 9.655705 11.096938 13.091859 11.581532 9.261085 44 H 5.955844 7.009054 8.972991 8.261415 6.070467 45 H 4.829027 5.474443 7.277474 6.600997 4.538279 46 H 5.804409 6.861106 8.438374 6.353493 4.009312 47 H 5.388512 6.968955 8.867608 7.527542 5.133030 48 H 6.710704 8.105498 9.918291 8.070947 5.680751 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522803 6.479794 6.126912 4.755448 4.377547 47 H 4.896045 6.910790 6.020251 4.915510 4.848513 48 H 3.518273 5.183750 4.622195 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935751992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000014 -0.000003012 -0.000001250 2 9 -0.000001058 -0.000001265 -0.000000209 3 9 0.000001023 0.000002899 0.000000912 4 8 0.000000405 0.000000834 0.000000271 5 7 -0.000001981 0.000000677 0.000000810 6 7 -0.000002059 0.000001454 0.000001226 7 7 -0.000002955 0.000002194 0.000001697 8 7 0.000000647 -0.000000828 -0.000000509 9 7 0.000001294 0.000001306 0.000000154 10 6 -0.000002565 0.000002122 0.000001626 11 6 -0.000002617 0.000001368 0.000001324 12 6 -0.000001410 -0.000000281 0.000000244 13 6 -0.000000057 -0.000000044 0.000000048 14 6 0.000000556 -0.000001067 -0.000000629 15 6 0.000001829 -0.000000893 -0.000000895 16 6 0.000000440 -0.000001533 -0.000000766 17 6 0.000000193 -0.000002681 -0.000001146 18 6 0.000000426 -0.000001529 -0.000000741 19 6 0.000001260 0.000000635 0.000000113 20 6 0.000000610 -0.000000938 -0.000000580 21 6 0.000000202 -0.000001450 -0.000000663 22 6 0.000000236 -0.000000825 -0.000000424 23 6 0.000000908 0.000000238 -0.000000218 24 6 0.000001391 0.000000749 -0.000000259 25 6 0.000001177 0.000000158 -0.000000280 26 6 -0.000000064 0.000000402 0.000000165 27 6 0.000000445 0.000001472 0.000000508 28 6 0.000000557 0.000001866 0.000000567 29 6 0.000000061 0.000001205 0.000000503 30 6 -0.000000432 0.000000129 0.000000184 31 6 -0.000000315 -0.000000340 -0.000000089 32 1 -0.000002801 0.000002926 0.000002004 33 1 -0.000002585 0.000000847 0.000001110 34 1 0.000000497 0.000000583 0.000000038 35 1 0.000000121 -0.000001761 -0.000000750 36 1 0.000000022 -0.000003319 -0.000001392 37 1 -0.000000273 -0.000002298 -0.000000864 38 1 0.000000052 -0.000001300 -0.000000536 39 1 0.000001871 0.000001565 0.000000141 40 1 0.000001539 0.000000556 -0.000000178 41 1 0.000000863 0.000002018 0.000000595 42 1 0.000000137 0.000001522 0.000000597 43 1 -0.000000800 -0.000000441 0.000000053 44 1 -0.000001850 -0.000000904 0.000000165 45 1 -0.000001497 -0.000000581 0.000000168 46 1 0.000002276 -0.000000194 -0.000000720 47 1 0.000002306 -0.000001624 -0.000001324 48 1 0.000001956 -0.000000614 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000061 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 24 38 DE= -4.23D-11 DEPred=-1.56D-12 R= 2.70D+01 Trust test= 2.70D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00194 0.00271 0.00422 0.00581 Eigenvalues --- 0.00718 0.00923 0.01036 0.01492 0.01656 Eigenvalues --- 0.01766 0.01837 0.01915 0.02070 0.02105 Eigenvalues --- 0.02148 0.02158 0.02182 0.02200 0.02203 Eigenvalues --- 0.02210 0.02212 0.02231 0.02235 0.02246 Eigenvalues --- 0.02265 0.02267 0.02279 0.02371 0.02394 Eigenvalues --- 0.02488 0.02645 0.02932 0.03602 0.04477 Eigenvalues --- 0.04873 0.05086 0.05213 0.05454 0.05558 Eigenvalues --- 0.05665 0.05938 0.06728 0.07007 0.07803 Eigenvalues --- 0.08478 0.08557 0.08813 0.09456 0.12716 Eigenvalues --- 0.14548 0.15519 0.15901 0.15962 0.15981 Eigenvalues --- 0.15996 0.16002 0.16003 0.16009 0.16017 Eigenvalues --- 0.16042 0.16061 0.16387 0.17589 0.17871 Eigenvalues --- 0.19039 0.20064 0.21053 0.21983 0.22051 Eigenvalues --- 0.22745 0.22935 0.23046 0.23567 0.23926 Eigenvalues --- 0.24556 0.24636 0.24840 0.24965 0.25080 Eigenvalues --- 0.25120 0.25304 0.25905 0.26248 0.27753 Eigenvalues --- 0.28800 0.29397 0.30347 0.30427 0.31196 Eigenvalues --- 0.33182 0.33978 0.34328 0.34568 0.34572 Eigenvalues --- 0.34712 0.34751 0.34985 0.35390 0.35489 Eigenvalues --- 0.35491 0.35510 0.35544 0.35587 0.35616 Eigenvalues --- 0.35782 0.35807 0.36091 0.36473 0.37752 Eigenvalues --- 0.39170 0.39435 0.40172 0.42177 0.42557 Eigenvalues --- 0.43126 0.43839 0.45819 0.45863 0.46540 Eigenvalues --- 0.46938 0.46999 0.47251 0.47473 0.47669 Eigenvalues --- 0.48092 0.49404 0.50278 0.51931 0.52675 Eigenvalues --- 0.53187 0.53722 0.54160 0.56059 0.60199 Eigenvalues --- 0.64784 0.68447 1.30267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.04021060D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14186 0.85814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 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0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.060050D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947359 6.664806 2 9 0 -2.011677 10.803064 2.889772 3 9 0 2.350255 9.529785 -0.057535 4 8 0 1.107035 8.410682 4.442006 5 7 0 1.134223 11.170547 5.057574 6 7 0 2.182598 10.901235 5.861192 7 7 0 2.702049 12.555227 4.412910 8 7 0 -0.483032 7.355940 6.490640 9 7 0 3.712649 4.225148 12.039509 10 6 0 3.095524 11.755711 5.439666 11 6 0 1.462536 12.152715 4.199083 12 6 0 -0.086746 10.392890 5.137868 13 6 0 -0.045007 9.172786 4.182603 14 6 0 -1.330222 8.307877 4.366041 15 6 0 -1.303494 7.079291 3.446893 16 6 0 -1.463210 7.860765 5.798673 17 6 0 -2.194709 7.255890 8.035748 18 6 0 -0.875990 7.013149 7.769637 19 6 0 2.938071 4.698430 11.320606 20 6 0 0.107487 6.424504 8.696824 21 6 0 -0.142965 6.372174 10.074305 22 6 0 0.779624 5.804013 10.938440 23 6 0 1.975773 5.285887 10.427741 24 6 0 2.242394 5.340279 9.055400 25 6 0 1.310174 5.907529 8.199312 26 6 0 0.060980 9.664509 2.744028 27 6 0 1.175192 9.353317 1.965696 28 6 0 1.265684 9.842708 0.671716 29 6 0 0.286421 10.641208 0.103401 30 6 0 -0.830067 10.957709 0.870902 31 6 0 -0.920388 10.467520 2.162842 32 1 0 4.075873 11.808428 5.891467 33 1 0 0.775068 12.536836 3.457791 34 1 0 0.974045 7.975492 5.303717 35 1 0 -2.195508 8.928129 4.118693 36 1 0 -2.751228 7.051357 8.938293 37 1 0 -1.057042 6.792795 10.479329 38 1 0 0.584442 5.766632 12.004082 39 1 0 3.171382 4.937483 8.667977 40 1 0 1.505806 5.947158 7.134044 41 1 0 1.965564 8.736562 2.373468 42 1 0 0.399756 11.002895 -0.911419 43 1 0 -1.629390 11.578499 0.483761 44 1 0 -0.934972 11.038160 4.903604 45 1 0 -0.171372 10.052835 6.171526 46 1 0 -0.415527 6.478918 3.655493 47 1 0 -2.191326 6.465055 3.611116 48 1 0 -1.283033 7.385926 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828153 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660598 4.226025 4.800401 0.000000 5 N 5.455259 3.838111 5.507737 2.827811 0.000000 6 N 5.987401 5.141101 6.077855 3.061663 1.348118 7 N 7.641788 5.254449 5.409431 4.440965 2.188837 8 N 2.555513 5.213988 7.458667 2.799588 4.384110 9 N 9.343841 12.639406 13.279072 9.057040 10.180091 10 C 7.260230 5.787314 5.977407 4.017292 2.082093 11 C 6.584125 3.950444 5.078051 3.766723 1.345158 12 C 4.072510 2.987899 5.803114 2.416295 1.449815 13 C 4.022192 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723260 3.831239 5.624572 2.928054 5.027438 16 C 1.734138 4.173685 7.184936 2.957890 4.272065 17 C 1.716966 6.252761 9.556595 5.014981 5.939347 18 C 2.539539 6.282223 8.832141 4.118083 5.355389 19 C 8.188734 11.525864 12.375364 8.027992 9.185192 20 C 3.984525 7.575256 9.555709 4.800779 6.068216 21 C 4.696682 8.645368 10.901414 6.118890 7.058554 22 C 6.071701 9.877395 11.715789 7.007537 7.969317 23 C 6.755381 10.156770 11.317770 6.807942 8.010999 24 C 6.293532 9.271144 10.030413 5.656839 7.155604 25 C 4.977564 7.949351 9.076234 4.519335 6.131952 26 C 5.240794 2.369273 3.620454 2.355725 2.961840 27 C 6.417435 3.621024 2.346354 2.650531 3.586601 28 C 7.575734 4.072242 1.343883 4.036205 4.584342 29 C 7.801794 3.615427 2.349590 4.946933 5.053988 30 C 6.868856 2.344345 3.607687 4.795048 4.629466 31 C 5.549000 1.353488 4.062822 3.679077 3.618722 32 H 8.065511 6.861428 6.600046 4.739158 3.123391 33 H 6.732150 3.330850 4.886828 4.254883 2.134255 34 H 4.165830 4.768316 5.749157 0.974487 3.208523 35 H 2.834385 2.249316 6.202163 3.358433 4.122747 36 H 2.452842 7.155896 10.634503 6.078696 6.864724 37 H 4.417749 8.636838 11.407291 6.614383 7.304915 38 H 6.771130 10.732014 12.757822 8.028020 8.818079 39 H 7.120633 9.729173 9.894344 5.846664 7.485727 40 H 4.918511 7.346180 8.078807 3.670837 5.633258 41 H 6.582533 4.511701 2.585917 2.263209 3.717503 42 H 8.834252 4.505995 2.589134 5.989905 6.016346 43 H 7.291719 2.556625 4.508636 5.761144 5.359454 44 H 4.094877 2.295666 6.138470 3.359539 2.079135 45 H 3.531270 3.836597 6.740429 2.705962 2.048109 46 H 4.207399 4.672501 5.544719 2.582346 5.136043 47 H 3.481066 4.401243 6.593749 3.918549 5.940806 48 H 4.619219 3.528298 4.881608 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480057 6.441606 0.000000 9 N 9.224033 11.339159 7.628601 0.000000 10 C 1.319563 1.359513 5.767894 10.032355 0.000000 11 C 2.201658 1.320655 5.660876 11.374603 2.088853 12 C 2.435474 3.602588 3.348148 10.005452 3.474940 13 C 3.281375 4.363515 2.969820 10.016490 4.256130 14 C 4.615290 5.856739 2.477466 10.048947 5.712046 15 C 5.708672 6.852987 3.164504 10.350887 6.722455 16 C 4.747661 6.427106 1.301697 8.885677 6.006791 17 C 6.097381 8.073795 2.308074 7.753217 7.414485 18 C 5.302295 7.401662 1.381215 6.860055 6.610112 19 C 8.297635 10.464284 6.488057 1.157923 9.187790 20 C 5.691047 7.916403 2.466482 5.385898 6.925259 21 C 6.608401 8.853002 3.731769 4.830890 7.807058 22 C 7.329970 9.584213 4.877059 3.508247 8.427492 23 C 7.240737 9.463031 5.082480 2.596094 8.245808 24 C 6.413328 8.591826 4.250745 3.508571 7.413443 25 C 5.582565 7.775991 2.869328 4.832122 6.708528 26 C 3.968308 4.256368 4.434246 11.372216 4.565966 27 C 4.311126 4.309568 5.216736 11.585271 4.639788 28 C 5.375117 4.839157 6.565204 12.913998 5.453553 29 C 6.067558 5.298169 7.223702 13.977680 6.132609 30 C 5.829437 5.251069 6.683908 13.809469 6.076238 31 C 4.847105 4.747987 5.348181 12.569041 5.340839 32 H 2.099620 2.152030 6.400568 9.769160 1.080735 33 H 3.229964 2.150778 6.133733 12.302822 3.150000 34 H 3.214243 4.975290 1.978813 8.181437 4.336959 35 H 5.108548 6.101513 3.321218 10.943659 6.142899 36 H 6.973719 8.972731 3.350893 7.706276 8.279846 37 H 6.978663 9.172667 4.068939 5.637102 8.201984 38 H 8.164150 10.401691 5.836390 3.487564 9.233968 39 H 6.664989 8.738186 4.893309 3.488211 7.544268 40 H 5.159562 7.245837 2.520737 5.647925 6.255990 41 H 4.110612 4.391348 4.985262 10.809140 4.449004 42 H 7.004079 6.004895 8.298799 14.987983 6.940473 43 H 6.626214 5.929045 7.431469 14.701852 6.849614 44 H 3.264195 3.971171 4.035056 10.905900 4.128819 45 H 2.521362 4.196575 2.733534 9.136782 3.756064 46 H 5.583212 6.871280 2.968464 9.613170 6.584474 47 H 6.623727 7.853546 3.464621 10.531472 7.699703 48 H 6.029652 6.830777 4.169497 11.308941 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956851 2.518805 1.506662 2.483360 17 C 7.216255 4.762560 4.810658 3.914175 4.677931 18 C 6.680770 4.355658 4.268650 3.669757 4.344335 19 C 10.414397 8.933233 8.936986 8.922580 9.254984 20 C 7.407984 5.334039 5.287201 4.936576 5.475526 21 C 8.397054 6.366924 6.524199 6.143355 6.765311 22 C 9.283928 7.446813 7.594075 7.342835 7.879657 23 C 9.285091 7.636636 7.628452 7.536991 7.918467 24 C 8.402457 6.804471 6.607909 6.600024 6.859507 25 C 7.418045 5.607342 5.350922 5.237111 5.548853 26 C 3.205108 2.506558 1.523983 2.531170 3.006519 27 C 3.592660 3.568736 2.536958 3.623769 3.675462 28 C 4.221042 4.698754 3.806972 4.768907 4.683883 29 C 4.521339 5.054382 4.348103 5.121335 5.137511 30 C 4.214363 4.367900 3.843128 4.414494 4.679956 31 C 3.558720 3.090519 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181551 6.618659 7.568240 33 H 1.081515 2.856902 3.537613 4.810537 5.839977 34 H 4.348337 2.645108 1.931030 2.509854 3.072158 35 H 4.877059 2.762448 2.165317 1.092984 2.159909 36 H 8.138782 5.719137 5.868618 4.950110 5.679101 37 H 8.632410 6.514090 6.807153 6.304157 7.042583 38 H 10.122802 8.306482 8.554158 8.274270 8.860748 39 H 8.657410 7.269012 6.957121 7.080300 7.202192 40 H 6.864751 5.126936 4.639041 4.612797 4.771685 41 H 3.905893 3.820642 2.739645 3.875090 3.819100 42 H 5.344980 6.099399 5.431038 6.173129 6.106604 43 H 4.867581 5.044416 4.688193 5.085132 5.397150 44 H 2.736171 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765428 4.188948 46 H 6.001215 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438171 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400441 26 C 3.861023 6.236335 5.758851 10.319753 6.777578 27 C 4.886776 7.252652 6.585549 10.596701 7.417952 28 C 6.136827 8.537852 7.935594 11.944009 8.799312 29 C 6.574815 8.974325 8.560676 12.968175 9.573898 30 C 5.854473 8.179286 7.946962 12.750442 9.092525 31 C 4.506561 6.813918 6.585651 11.490638 7.752124 32 H 6.802506 8.040133 7.144450 9.017884 7.252913 33 H 5.688168 7.593791 7.199245 11.311192 8.077978 34 H 2.489649 4.245329 3.229472 7.127376 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734929 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673531 3.405619 39 H 6.185299 5.879596 4.636445 2.673578 3.405806 40 H 3.776263 4.027363 2.685752 4.597609 2.150682 41 H 4.924991 7.180645 6.337445 9.864257 6.984475 42 H 7.639957 10.041070 9.638793 13.993276 10.647319 43 H 6.488254 8.719922 8.630992 13.624767 9.850625 44 H 3.343056 5.069796 4.941491 9.816851 6.063090 45 H 2.571582 3.923279 3.505729 8.053032 4.429410 46 H 2.756875 4.791221 4.174159 8.553989 5.068680 47 H 2.695100 4.494752 4.395886 9.426979 5.581273 48 H 3.437675 5.711754 5.399202 10.229389 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038285 9.086708 9.048657 7.955561 6.740587 27 C 8.739238 9.657337 9.422903 8.216282 7.123878 28 C 10.121145 11.043230 10.791147 9.566190 8.494252 29 C 10.854858 11.876017 11.752675 10.586027 9.433958 30 C 10.305429 11.423966 11.461914 10.391417 9.153718 31 C 8.942454 10.082136 10.175736 9.154187 7.887198 32 H 8.052799 8.508242 8.217769 7.430280 6.913454 33 H 9.089780 10.064345 10.129075 9.234539 8.167991 34 H 5.155273 6.041789 5.873078 4.756908 3.574062 35 H 6.798173 8.069725 8.394617 7.545775 6.169707 36 H 2.924867 4.245394 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130446 8.762338 7.500639 6.509487 42 H 11.934163 12.945726 12.796270 11.610254 10.478408 43 H 11.013347 12.183938 12.307595 11.286235 10.016520 44 H 7.009625 8.170396 8.489827 7.732976 6.498134 45 H 5.364677 6.456032 6.741616 6.029194 4.846696 46 H 6.425483 7.411154 7.280451 6.125360 4.893958 47 H 6.780651 7.934305 8.075984 7.110782 5.798524 48 H 7.825730 8.926579 8.916004 7.805426 6.523591 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463807 6.245560 7.015986 7.070929 33 H 3.044609 3.538536 3.906564 3.883827 3.429591 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969704 5.021671 4.065928 36 H 7.287386 8.326638 9.605390 10.008479 9.166965 37 H 8.326560 9.166302 10.530257 11.147873 10.474727 38 H 10.060619 10.676258 12.062380 12.863767 12.365104 39 H 8.192225 8.270728 9.572519 10.686788 10.632455 40 H 5.931144 6.198633 7.549481 8.541133 8.353974 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347508 3.694316 4.800467 5.516770 5.290119 47 H 4.007646 4.731058 5.656813 5.990289 5.435600 48 H 2.667873 3.178208 3.938817 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965701 4.924723 0.000000 35 H 2.796606 7.125242 4.720580 3.515376 0.000000 36 H 7.805695 8.861274 8.518283 5.286002 5.201889 37 H 9.093197 8.517738 9.254871 5.684280 6.805399 38 H 11.009671 9.276715 10.904636 7.065815 8.938823 39 H 9.467876 7.465722 9.520427 5.037463 8.088557 40 H 7.143735 6.519488 7.581074 2.783344 5.628345 41 H 3.371838 5.125044 4.127362 3.185702 4.516306 42 H 3.388287 7.774443 4.645839 6.937067 6.028438 43 H 2.134542 7.864234 3.942675 6.556791 4.534057 44 H 2.799575 5.165051 2.694558 3.631029 2.580168 45 H 4.099090 4.604306 3.798733 2.525951 3.094546 46 H 4.288570 7.319558 6.176971 2.624364 3.062927 47 H 4.442129 8.545725 6.759403 3.894341 2.514834 48 H 3.111812 7.776611 5.647060 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304759 0.000000 38 H 4.709169 2.464213 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753620 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866756 10.172350 7.450359 5.536718 42 H 11.070690 12.230958 13.937816 11.672016 9.566258 43 H 9.655705 11.096934 13.091854 11.581533 9.261087 44 H 5.955845 7.009047 8.972982 8.261411 6.070467 45 H 4.829029 5.474435 7.277465 6.600993 4.538277 46 H 5.804408 6.861108 8.438378 6.353498 4.009315 47 H 5.388511 6.968958 8.867613 7.527547 5.133033 48 H 6.710703 8.105499 9.918293 8.070952 5.680754 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522803 6.479795 6.126913 4.755448 4.377547 47 H 4.896045 6.910790 6.020252 4.915510 4.848513 48 H 3.518271 5.183750 4.622197 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936728632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000008 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1616 1397. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000059 -0.000002954 -0.000001230 2 9 -0.000000986 -0.000001320 -0.000000274 3 9 0.000001049 0.000002910 0.000000912 4 8 0.000000444 0.000000884 0.000000239 5 7 -0.000001964 0.000000717 0.000000849 6 7 -0.000002098 0.000001481 0.000001218 7 7 -0.000002930 0.000002148 0.000001724 8 7 0.000000616 -0.000000893 -0.000000578 9 7 0.000001285 0.000001228 0.000000155 10 6 -0.000002621 0.000002240 0.000001664 11 6 -0.000002542 0.000001208 0.000001227 12 6 -0.000001371 -0.000000272 0.000000264 13 6 -0.000000125 -0.000000047 0.000000018 14 6 0.000000540 -0.000001086 -0.000000613 15 6 0.000001829 -0.000000865 -0.000000877 16 6 0.000000435 -0.000001563 -0.000000743 17 6 0.000000138 -0.000002632 -0.000001144 18 6 0.000000451 -0.000001523 -0.000000757 19 6 0.000001030 0.000000840 -0.000000105 20 6 0.000000616 -0.000000921 -0.000000568 21 6 0.000000194 -0.000001466 -0.000000614 22 6 0.000000421 -0.000000944 -0.000000511 23 6 0.000001022 0.000000155 -0.000000169 24 6 0.000001378 0.000000730 0.000000017 25 6 0.000001247 0.000000168 -0.000000270 26 6 -0.000000022 0.000000411 0.000000162 27 6 0.000000512 0.000001486 0.000000472 28 6 0.000000548 0.000001845 0.000000626 29 6 0.000000081 0.000001195 0.000000459 30 6 -0.000000454 0.000000104 0.000000184 31 6 -0.000000482 -0.000000263 0.000000017 32 1 -0.000002819 0.000002947 0.000002018 33 1 -0.000002590 0.000000823 0.000001061 34 1 0.000000490 0.000000551 0.000000097 35 1 0.000000129 -0.000001754 -0.000000761 36 1 0.000000023 -0.000003306 -0.000001375 37 1 -0.000000296 -0.000002300 -0.000000867 38 1 0.000000019 -0.000001313 -0.000000556 39 1 0.000001832 0.000001597 0.000000127 40 1 0.000001543 0.000000588 -0.000000208 41 1 0.000000866 0.000002040 0.000000597 42 1 0.000000130 0.000001517 0.000000586 43 1 -0.000000810 -0.000000458 0.000000043 44 1 -0.000001879 -0.000000903 0.000000145 45 1 -0.000001490 -0.000000584 0.000000194 46 1 0.000002286 -0.000000202 -0.000000718 47 1 0.000002305 -0.000001628 -0.000001324 48 1 0.000001957 -0.000000614 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000029 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 39 DE= 6.23D-11 DEPred=-7.06D-12 R=-8.82D+00 Trust test=-8.82D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00207 0.00283 0.00399 0.00692 Eigenvalues --- 0.00742 0.00968 0.01027 0.01473 0.01657 Eigenvalues --- 0.01755 0.01819 0.01910 0.02062 0.02102 Eigenvalues --- 0.02148 0.02159 0.02187 0.02199 0.02200 Eigenvalues --- 0.02209 0.02212 0.02227 0.02234 0.02246 Eigenvalues --- 0.02266 0.02268 0.02280 0.02369 0.02380 Eigenvalues --- 0.02488 0.02722 0.02938 0.03596 0.04491 Eigenvalues --- 0.04877 0.05132 0.05207 0.05493 0.05573 Eigenvalues --- 0.05666 0.05952 0.06719 0.06954 0.07809 Eigenvalues --- 0.08522 0.08661 0.08834 0.09517 0.12769 Eigenvalues --- 0.14795 0.15599 0.15877 0.15963 0.15981 Eigenvalues --- 0.15994 0.16001 0.16003 0.16008 0.16018 Eigenvalues --- 0.16027 0.16056 0.16416 0.17587 0.17933 Eigenvalues --- 0.19063 0.20009 0.21463 0.22000 0.22061 Eigenvalues --- 0.22744 0.22962 0.23058 0.23590 0.23950 Eigenvalues --- 0.24556 0.24653 0.24850 0.24969 0.25088 Eigenvalues --- 0.25127 0.25332 0.25912 0.26068 0.27693 Eigenvalues --- 0.28889 0.29381 0.30393 0.30473 0.31272 Eigenvalues --- 0.33255 0.34061 0.34309 0.34568 0.34573 Eigenvalues --- 0.34713 0.34754 0.34987 0.35404 0.35489 Eigenvalues --- 0.35494 0.35511 0.35545 0.35596 0.35625 Eigenvalues --- 0.35777 0.35801 0.36104 0.36469 0.37822 Eigenvalues --- 0.39108 0.39499 0.40162 0.42194 0.42559 Eigenvalues --- 0.43202 0.43869 0.45820 0.45901 0.46603 Eigenvalues --- 0.46959 0.47019 0.47296 0.47540 0.47677 Eigenvalues --- 0.48097 0.49539 0.50236 0.52088 0.52740 Eigenvalues --- 0.53296 0.53759 0.54166 0.56052 0.60137 Eigenvalues --- 0.64834 0.68220 1.30419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.05148146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25485746D-03 Skip linear search -- no minimum in search direction. 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 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 0.00000 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0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.470974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947373 6.664814 2 9 0 -2.011680 10.803060 2.889764 3 9 0 2.350256 9.529777 -0.057534 4 8 0 1.107035 8.410691 4.442010 5 7 0 1.134222 11.170554 5.057570 6 7 0 2.182589 10.901253 5.861203 7 7 0 2.702054 12.555227 4.412905 8 7 0 -0.483030 7.355947 6.490644 9 7 0 3.712644 4.225121 12.039499 10 6 0 3.095519 11.755723 5.439675 11 6 0 1.462543 12.152712 4.199070 12 6 0 -0.086749 10.392899 5.137864 13 6 0 -0.045008 9.172792 4.182604 14 6 0 -1.330222 8.307881 4.366045 15 6 0 -1.303493 7.079293 3.446901 16 6 0 -1.463208 7.860774 5.798678 17 6 0 -2.194705 7.255902 8.035755 18 6 0 -0.875986 7.013157 7.769642 19 6 0 2.938068 4.698410 11.320600 20 6 0 0.107490 6.424506 8.696826 21 6 0 -0.142968 6.372159 10.074306 22 6 0 0.779619 5.803990 10.938438 23 6 0 1.975772 5.285876 10.427737 24 6 0 2.242399 5.340286 9.055398 25 6 0 1.310181 5.907543 8.199314 26 6 0 0.060979 9.664508 2.744026 27 6 0 1.175193 9.353316 1.965697 28 6 0 1.265684 9.842701 0.671714 29 6 0 0.286420 10.641196 0.103395 30 6 0 -0.830069 10.957698 0.870894 31 6 0 -0.920390 10.467515 2.162836 32 1 0 4.075863 11.808446 5.891486 33 1 0 0.775083 12.536824 3.457766 34 1 0 0.974043 7.975500 5.303722 35 1 0 -2.195509 8.928132 4.118696 36 1 0 -2.751223 7.051371 8.938301 37 1 0 -1.057049 6.792770 10.479331 38 1 0 0.584432 5.766595 12.004078 39 1 0 3.171390 4.937498 8.667975 40 1 0 1.505817 5.947185 7.134047 41 1 0 1.965565 8.736564 2.373472 42 1 0 0.399755 11.002879 -0.911426 43 1 0 -1.629393 11.578484 0.483749 44 1 0 -0.934974 11.038169 4.903594 45 1 0 -0.171379 10.052849 6.171523 46 1 0 -0.415525 6.478923 3.655502 47 1 0 -2.191324 6.465056 3.611127 48 1 0 -1.283034 7.385925 2.398728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828154 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660596 4.226024 4.800401 0.000000 5 N 5.455256 3.838116 5.507738 2.827808 0.000000 6 N 5.987391 5.141107 6.077870 3.061670 1.348118 7 N 7.641785 5.254458 5.409430 4.440958 2.188837 8 N 2.555512 5.213991 7.458665 2.799588 4.384112 9 N 9.343841 12.639416 13.279070 9.057043 10.180110 10 C 7.260222 5.787321 5.977421 4.017293 2.082093 11 C 6.584124 3.950452 5.078041 3.766713 1.345158 12 C 4.072508 2.987899 5.803114 2.416295 1.449815 13 C 4.022191 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723261 3.831237 5.624573 2.928055 5.027437 16 C 1.734138 4.173686 7.184936 2.957888 4.272064 17 C 1.716966 6.252764 9.556595 5.014979 5.939347 18 C 2.539539 6.282227 8.832140 4.118083 5.355392 19 C 8.188734 11.525873 12.375361 8.027995 9.185209 20 C 3.984525 7.575261 9.555707 4.800779 6.068223 21 C 4.696682 8.645381 10.901417 6.118895 7.058573 22 C 6.071702 9.877409 11.715792 7.007543 7.969338 23 C 6.755381 10.156778 11.317767 6.807944 8.011014 24 C 6.293533 9.271146 10.030404 5.656836 7.155607 25 C 4.977564 7.949350 9.076226 4.519330 6.131949 26 C 5.240793 2.369273 3.620454 2.355725 2.961842 27 C 6.417435 3.621024 2.346354 2.650531 3.586602 28 C 7.575734 4.072242 1.343883 4.036205 4.584344 29 C 7.801794 3.615427 2.349590 4.946933 5.053992 30 C 6.868857 2.344345 3.607688 4.795048 4.629471 31 C 5.549000 1.353487 4.062822 3.679077 3.618726 32 H 8.065500 6.861436 6.600067 4.739162 3.123391 33 H 6.732154 3.330857 4.886803 4.254868 2.134255 34 H 4.165826 4.768316 5.749157 0.974487 3.208523 35 H 2.834385 2.249316 6.202165 3.358433 4.122747 36 H 2.452842 7.155899 10.634502 6.078695 6.864723 37 H 4.417750 8.636856 11.407299 6.614391 7.304940 38 H 6.771130 10.732032 12.757828 8.028028 8.818107 39 H 7.120633 9.729170 9.894331 5.846658 7.485724 40 H 4.918511 7.346173 8.078792 3.670824 5.633243 41 H 6.582533 4.511701 2.585917 2.263210 3.717502 42 H 8.834253 4.505995 2.589134 5.989905 6.016350 43 H 7.291720 2.556625 4.508636 5.761144 5.359460 44 H 4.094879 2.295666 6.138467 3.359539 2.079136 45 H 3.531264 3.836596 6.740430 2.705963 2.048108 46 H 4.207401 4.672498 5.544717 2.582346 5.136041 47 H 3.481068 4.401241 6.593750 3.918550 5.940805 48 H 4.619220 3.528294 4.881610 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480058 6.441605 0.000000 9 N 9.224053 11.339175 7.628601 0.000000 10 C 1.319563 1.359513 5.767892 10.032372 0.000000 11 C 2.201658 1.320655 5.660876 11.374620 2.088853 12 C 2.435474 3.602589 3.348154 10.005471 3.474940 13 C 3.281381 4.363514 2.969821 10.016496 4.256133 14 C 4.615291 5.856739 2.477466 10.048947 5.712047 15 C 5.708677 6.852986 3.164501 10.350878 6.722458 16 C 4.747658 6.427103 1.301697 8.885677 6.006788 17 C 6.097373 8.073793 2.308074 7.753217 7.414478 18 C 5.302293 7.401661 1.381215 6.860055 6.610108 19 C 8.297652 10.464297 6.488058 1.157923 9.187804 20 C 5.691050 7.916405 2.466482 5.385898 6.925260 21 C 6.608415 8.853018 3.731771 4.830890 7.807071 22 C 7.329988 9.584233 4.877061 3.508247 8.427509 23 C 7.240751 9.463041 5.082480 2.596094 8.245819 24 C 6.413331 8.591821 4.250744 3.508571 7.413441 25 C 5.582562 7.775982 2.869326 4.832121 6.708521 26 C 3.968319 4.256370 4.434247 11.372221 4.565976 27 C 4.311139 4.309567 5.216736 11.585272 4.639799 28 C 5.375131 4.839159 6.565203 12.913998 5.453567 29 C 6.067572 5.298177 7.223702 13.977683 6.132625 30 C 5.829449 5.251079 6.683909 13.809474 6.076252 31 C 4.847114 4.747994 5.348183 12.569047 5.340850 32 H 2.099620 2.152030 6.400566 9.769177 1.080735 33 H 3.229964 2.150778 6.133733 12.302837 3.150000 34 H 3.214249 4.975286 1.978811 8.181441 4.336961 35 H 5.108549 6.101515 3.321218 10.943661 6.142901 36 H 6.973709 8.972728 3.350893 7.706277 8.279837 37 H 6.978681 9.172692 4.068942 5.637101 8.202003 38 H 8.164174 10.401718 5.836392 3.487564 9.233992 39 H 6.664988 8.738174 4.893307 3.488211 7.544261 40 H 5.159549 7.245813 2.520732 5.647924 6.255970 41 H 4.110626 4.391342 4.985261 10.809139 4.449013 42 H 7.004093 6.004904 8.298799 14.987985 6.940490 43 H 6.626224 5.929058 7.431470 14.701859 6.849628 44 H 3.264193 3.971172 4.035064 10.905921 4.128818 45 H 2.521359 4.196575 2.733541 9.136804 3.756062 46 H 5.583217 6.871276 2.968461 9.613159 6.584476 47 H 6.623730 7.853545 3.464617 10.531458 7.699705 48 H 6.029661 6.830777 4.169494 11.308933 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550138 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827203 3.914052 2.551035 1.534591 0.000000 16 C 5.435025 2.956852 2.518805 1.506661 2.483360 17 C 7.216257 4.762563 4.810658 3.914174 4.677930 18 C 6.680773 4.355664 4.268652 3.669757 4.344332 19 C 10.414412 8.933250 8.936992 8.922579 9.254976 20 C 7.407990 5.334050 5.287204 4.936576 5.475521 21 C 8.397074 6.366944 6.524208 6.143357 6.765305 22 C 9.283950 7.446834 7.594085 7.342837 7.879649 23 C 9.285103 7.636652 7.628457 7.536991 7.918459 24 C 8.402455 6.804478 6.607909 6.600022 6.859500 25 C 7.418039 5.607345 5.350920 5.237108 5.548848 26 C 3.205104 2.506558 1.523983 2.531170 3.006518 27 C 3.592652 3.568735 2.536958 3.623770 3.675463 28 C 4.221036 4.698753 3.806972 4.768907 4.683882 29 C 4.521338 5.054382 4.348103 5.121335 5.137510 30 C 4.214367 4.367900 3.843128 4.414494 4.679954 31 C 3.558723 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460836 5.181556 6.618661 7.568246 33 H 1.081515 2.856902 3.537605 4.810534 5.839969 34 H 4.348331 2.645110 1.931030 2.509852 3.072156 35 H 4.877060 2.762447 2.165317 1.092984 2.159909 36 H 8.138784 5.719139 5.868618 4.950110 5.679100 37 H 8.632439 6.514115 6.807166 6.304162 7.042578 38 H 10.122831 8.306508 8.554170 8.274273 8.860740 39 H 8.657400 7.269014 6.957117 7.080297 7.202185 40 H 6.864731 5.126928 4.639032 4.612791 4.771681 41 H 3.905881 3.820641 2.739645 3.875091 3.819101 42 H 5.344980 6.099399 5.431038 6.173130 6.106602 43 H 4.867588 5.044417 4.688193 5.085132 5.397147 44 H 2.736174 1.091211 2.188950 2.810632 4.234438 45 H 3.312053 1.091443 2.178593 2.765426 4.188948 46 H 6.001208 4.198179 2.769847 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169655 1.092017 48 H 5.788064 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236335 5.758852 10.319757 6.777580 27 C 4.886776 7.252651 6.585549 10.596702 7.417952 28 C 6.136827 8.537852 7.935593 11.944009 8.799312 29 C 6.574815 8.974326 8.560677 12.968177 9.573899 30 C 5.854473 8.179288 7.946964 12.750447 9.092527 31 C 4.506561 6.813920 6.585653 11.490644 7.752127 32 H 6.802502 8.040122 7.144444 9.017897 7.252911 33 H 5.688168 7.593797 7.199249 11.311206 8.077985 34 H 2.489646 4.245325 3.229470 7.127379 3.830098 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734926 2.724660 4.588577 2.160808 38 H 6.861880 5.068454 4.649429 2.673530 3.405619 39 H 6.185297 5.879598 4.636445 2.673578 3.405806 40 H 3.776260 4.027366 2.685752 4.597609 2.150682 41 H 4.924990 7.180644 6.337444 9.864256 6.984473 42 H 7.639957 10.041071 9.638793 13.993278 10.647320 43 H 6.488255 8.719924 8.630994 13.624773 9.850628 44 H 3.343060 5.069803 4.941501 9.816872 6.063103 45 H 2.571581 3.923280 3.505736 8.053054 4.429424 46 H 2.756875 4.791221 4.174156 8.553978 5.068674 47 H 2.695099 4.494750 4.395881 9.426965 5.581265 48 H 3.437675 5.711753 5.399200 10.229381 6.521037 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038293 9.086716 9.048661 7.955558 6.740583 27 C 8.739244 9.657342 9.422904 8.216277 7.123872 28 C 10.121151 11.043235 10.791147 9.566184 8.494245 29 C 10.854866 11.876024 11.752677 10.586022 9.433952 30 C 10.305439 11.423976 11.461918 10.391415 9.153714 31 C 8.942465 10.082146 10.175742 9.154186 7.887195 32 H 8.052809 8.508257 8.217778 7.430278 6.913445 33 H 9.089802 10.064368 10.129087 9.234536 8.167984 34 H 5.155278 6.041794 5.873080 4.756906 3.574058 35 H 6.798177 8.069729 8.394619 7.545774 6.169705 36 H 2.924864 4.245392 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327014 9.130449 8.762337 7.500632 6.509479 42 H 11.934170 12.945733 12.796272 11.610249 10.478402 43 H 11.013358 12.183950 12.307601 11.286233 10.016517 44 H 7.009649 8.170422 8.489846 7.732985 6.498140 45 H 5.364700 6.456057 6.741636 6.029205 4.846702 46 H 6.425475 7.411144 7.280442 6.125352 4.893952 47 H 6.780639 7.934292 8.075972 7.110773 5.798518 48 H 7.825725 8.926573 8.915998 7.805420 6.523586 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533738 5.463823 6.245580 7.016006 7.070946 33 H 3.044596 3.538514 3.906542 3.883812 3.429586 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021672 4.065929 36 H 7.287386 8.326637 9.605390 10.008480 9.166966 37 H 8.326572 9.166311 10.530267 11.147885 10.474742 38 H 10.060631 10.676266 12.062388 12.863779 12.365118 39 H 8.192219 8.270718 9.572508 10.686779 10.632448 40 H 5.931132 6.198619 7.549467 8.541121 8.353963 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990335 4.917403 4.969034 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347506 3.694314 4.800464 5.516766 5.290115 47 H 4.007646 4.731059 5.656814 5.990288 5.435598 48 H 2.667873 3.178210 3.938818 4.281183 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376791 0.000000 33 H 2.972122 4.165174 0.000000 34 H 4.434431 4.965705 4.924714 0.000000 35 H 2.796607 7.125243 4.720582 3.515374 0.000000 36 H 7.805697 8.861261 8.518291 5.285999 5.201888 37 H 9.093212 8.517753 9.254903 5.684287 6.805406 38 H 11.009686 9.276736 10.904668 7.065821 8.938828 39 H 9.467871 7.465714 9.520415 5.037458 8.088554 40 H 7.143725 6.519469 7.581052 2.783332 5.628339 41 H 3.371838 5.125059 4.127337 3.185702 4.516308 42 H 3.388287 7.774465 4.645826 6.937066 6.028440 43 H 2.134542 7.864251 3.942676 6.556791 4.534058 44 H 2.799574 5.165050 2.694564 3.631032 2.580169 45 H 4.099089 4.604302 3.798735 2.525955 3.094542 46 H 4.288567 7.319563 6.176958 2.624362 3.062927 47 H 4.442128 8.545729 6.759397 3.894338 2.514834 48 H 3.111809 7.776620 5.647050 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304751 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866763 10.172356 7.450348 5.536703 42 H 11.070690 12.230971 13.937827 11.672006 9.566245 43 H 9.655708 11.096950 13.091870 11.581527 9.261076 44 H 5.955852 7.009077 8.973013 8.261415 6.070462 45 H 4.829030 5.474463 7.277495 6.600999 4.538273 46 H 5.804408 6.861101 8.438368 6.353490 4.009312 47 H 5.388509 6.968946 8.867598 7.527539 5.133031 48 H 6.710702 8.105496 9.918287 8.070945 5.680749 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484644 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522802 6.479791 6.126909 4.755449 4.377548 47 H 4.896046 6.910790 6.020250 4.915512 4.848512 48 H 3.518275 5.183749 4.622192 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933636568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2430 2175. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000017 -0.000002965 -0.000001225 2 9 -0.000000961 -0.000001333 -0.000000287 3 9 0.000000975 0.000002914 0.000000936 4 8 0.000000512 0.000000848 0.000000220 5 7 -0.000002123 0.000000784 0.000000992 6 7 -0.000002030 0.000001287 0.000001054 7 7 -0.000002963 0.000002229 0.000001806 8 7 0.000000599 -0.000000932 -0.000000487 9 7 0.000001255 0.000001298 0.000000134 10 6 -0.000002617 0.000002256 0.000001590 11 6 -0.000002532 0.000001153 0.000001230 12 6 -0.000001243 -0.000000225 0.000000248 13 6 -0.000000205 -0.000000043 0.000000174 14 6 0.000000665 -0.000000990 -0.000000624 15 6 0.000001787 -0.000000922 -0.000000890 16 6 0.000000382 -0.000001593 -0.000000693 17 6 0.000000186 -0.000002675 -0.000001163 18 6 0.000000479 -0.000001503 -0.000000814 19 6 0.000001303 0.000000644 0.000000143 20 6 0.000000562 -0.000000914 -0.000000519 21 6 0.000000188 -0.000001474 -0.000000726 22 6 0.000000187 -0.000000766 -0.000000460 23 6 0.000000986 0.000000199 -0.000000226 24 6 0.000001319 0.000000760 -0.000000281 25 6 0.000001245 0.000000151 -0.000000262 26 6 0.000000029 0.000000370 0.000000117 27 6 0.000000569 0.000001421 0.000000432 28 6 0.000000576 0.000001861 0.000000569 29 6 0.000000085 0.000001206 0.000000487 30 6 -0.000000380 0.000000108 0.000000153 31 6 -0.000000637 -0.000000176 0.000000001 32 1 -0.000002800 0.000002924 0.000002012 33 1 -0.000002592 0.000000889 0.000001089 34 1 0.000000481 0.000000574 0.000000101 35 1 0.000000108 -0.000001734 -0.000000770 36 1 0.000000033 -0.000003311 -0.000001393 37 1 -0.000000249 -0.000002288 -0.000000848 38 1 0.000000055 -0.000001288 -0.000000502 39 1 0.000001869 0.000001549 0.000000141 40 1 0.000001536 0.000000539 -0.000000179 41 1 0.000000847 0.000002030 0.000000621 42 1 0.000000145 0.000001520 0.000000602 43 1 -0.000000815 -0.000000444 0.000000065 44 1 -0.000001896 -0.000000921 0.000000151 45 1 -0.000001505 -0.000000583 0.000000177 46 1 0.000002286 -0.000000189 -0.000000723 47 1 0.000002308 -0.000001630 -0.000001329 48 1 0.000001972 -0.000000615 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000061 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 40 DE= -1.32D-11 DEPred=-5.47D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00209 0.00264 0.00415 0.00485 Eigenvalues --- 0.00729 0.00931 0.01016 0.01455 0.01657 Eigenvalues --- 0.01752 0.01830 0.01919 0.02069 0.02104 Eigenvalues --- 0.02149 0.02158 0.02185 0.02199 0.02202 Eigenvalues --- 0.02209 0.02211 0.02231 0.02234 0.02246 Eigenvalues --- 0.02264 0.02268 0.02280 0.02359 0.02427 Eigenvalues --- 0.02487 0.02627 0.02912 0.03618 0.04486 Eigenvalues --- 0.04858 0.05053 0.05209 0.05439 0.05568 Eigenvalues --- 0.05663 0.05934 0.06731 0.06985 0.07782 Eigenvalues --- 0.08481 0.08544 0.08811 0.09429 0.12702 Eigenvalues --- 0.14544 0.15515 0.15896 0.15962 0.15979 Eigenvalues --- 0.15993 0.16001 0.16002 0.16008 0.16017 Eigenvalues --- 0.16036 0.16057 0.16412 0.17624 0.17935 Eigenvalues --- 0.18999 0.19941 0.21396 0.21986 0.22069 Eigenvalues --- 0.22731 0.22950 0.23082 0.23583 0.23949 Eigenvalues --- 0.24553 0.24635 0.24848 0.24961 0.25087 Eigenvalues --- 0.25144 0.25341 0.25909 0.26178 0.27816 Eigenvalues --- 0.29001 0.29389 0.30333 0.30440 0.31214 Eigenvalues --- 0.33230 0.34009 0.34317 0.34560 0.34577 Eigenvalues --- 0.34716 0.34767 0.34983 0.35395 0.35488 Eigenvalues --- 0.35492 0.35517 0.35544 0.35595 0.35612 Eigenvalues --- 0.35796 0.35804 0.36105 0.36458 0.37723 Eigenvalues --- 0.39176 0.39537 0.40221 0.42238 0.42561 Eigenvalues --- 0.43177 0.43775 0.45807 0.45858 0.46561 Eigenvalues --- 0.46983 0.47096 0.47195 0.47542 0.47675 Eigenvalues --- 0.48095 0.49515 0.50232 0.51557 0.52561 Eigenvalues --- 0.53262 0.53664 0.54161 0.56064 0.60164 Eigenvalues --- 0.64814 0.68442 1.30459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.03437567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28021 0.71979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A25 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 -0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 0.00000 0.00000 2.08637 A55 2.10276 0.00000 0.00000 -0.00000 0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09133 0.00000 -0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 0.00000 -0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 0.00000 0.00000 2.10656 A67 2.12955 0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 -0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 0.00000 0.00000 -0.00000 -0.00000 2.06798 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-0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.598405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947359 6.664808 2 9 0 -2.011675 10.803067 2.889772 3 9 0 2.350251 9.529778 -0.057537 4 8 0 1.107033 8.410680 4.442005 5 7 0 1.134227 11.170545 5.057572 6 7 0 2.182602 10.901232 5.861190 7 7 0 2.702054 12.555224 4.412909 8 7 0 -0.483034 7.355942 6.490641 9 7 0 3.712651 4.225153 12.039509 10 6 0 3.095529 11.755707 5.439664 11 6 0 1.462541 12.152713 4.199082 12 6 0 -0.086743 10.392890 5.137867 13 6 0 -0.045007 9.172786 4.182603 14 6 0 -1.330224 8.307879 4.366042 15 6 0 -1.303500 7.079294 3.446894 16 6 0 -1.463211 7.860767 5.798674 17 6 0 -2.194710 7.255889 8.035748 18 6 0 -0.875991 7.013149 7.769637 19 6 0 2.938073 4.698433 11.320607 20 6 0 0.107487 6.424505 8.696824 21 6 0 -0.142973 6.372157 10.074303 22 6 0 0.779616 5.803997 10.938438 23 6 0 1.975774 5.285890 10.427741 24 6 0 2.242403 5.340299 9.055403 25 6 0 1.310183 5.907548 8.199315 26 6 0 0.060979 9.664507 2.744027 27 6 0 1.175191 9.353314 1.965695 28 6 0 1.265682 9.842704 0.671714 29 6 0 0.286420 10.641206 0.103400 30 6 0 -0.830067 10.957709 0.870902 31 6 0 -0.920388 10.467520 2.162842 32 1 0 4.075878 11.808423 5.891465 33 1 0 0.775074 12.536836 3.457790 34 1 0 0.974043 7.975491 5.303718 35 1 0 -2.195509 8.928134 4.118696 36 1 0 -2.751229 7.051356 8.938293 37 1 0 -1.057057 6.792763 10.479327 38 1 0 0.584427 5.766602 12.004078 39 1 0 3.171398 4.937517 8.667982 40 1 0 1.505821 5.947190 7.134049 41 1 0 1.965561 8.736557 2.373467 42 1 0 0.399755 11.002892 -0.911420 43 1 0 -1.629389 11.578499 0.483761 44 1 0 -0.934969 11.038162 4.903603 45 1 0 -0.171370 10.052837 6.171526 46 1 0 -0.415534 6.478919 3.655493 47 1 0 -2.191334 6.465060 3.611118 48 1 0 -1.283040 7.385929 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828156 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660599 4.226025 4.800402 0.000000 5 N 5.455264 3.838112 5.507738 2.827811 0.000000 6 N 5.987404 5.141102 6.077856 3.061664 1.348118 7 N 7.641792 5.254450 5.409434 4.440966 2.188837 8 N 2.555512 5.213988 7.458667 2.799588 4.384109 9 N 9.343841 12.639405 13.279071 9.057039 10.180088 10 C 7.260234 5.787314 5.977410 4.017293 2.082093 11 C 6.584129 3.950445 5.078053 3.766724 1.345158 12 C 4.072514 2.987899 5.803114 2.416295 1.449815 13 C 4.022194 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723257 3.831237 5.624572 2.928055 5.027438 16 C 1.734138 4.173685 7.184936 2.957889 4.272066 17 C 1.716966 6.252763 9.556596 5.014982 5.939351 18 C 2.539539 6.282224 8.832142 4.118084 5.355391 19 C 8.188734 11.525863 12.375362 8.027991 9.185189 20 C 3.984525 7.575256 9.555708 4.800778 6.068216 21 C 4.696682 8.645374 10.901419 6.118895 7.058567 22 C 6.071701 9.877400 11.715794 7.007542 7.969327 23 C 6.755381 10.156769 11.317769 6.807941 8.010998 24 C 6.293533 9.271139 10.030406 5.656831 7.155590 25 C 4.977565 7.949345 9.076228 4.519327 6.131936 26 C 5.240795 2.369273 3.620454 2.355725 2.961841 27 C 6.417436 3.621024 2.346354 2.650531 3.586602 28 C 7.575735 4.072242 1.343883 4.036206 4.584342 29 C 7.801795 3.615427 2.349589 4.946933 5.053989 30 C 6.868858 2.344345 3.607687 4.795049 4.629467 31 C 5.549001 1.353488 4.062822 3.679078 3.618722 32 H 8.065514 6.861429 6.600049 4.739159 3.123391 33 H 6.732155 3.330851 4.886830 4.254884 2.134255 34 H 4.165830 4.768315 5.749158 0.974487 3.208522 35 H 2.834385 2.249315 6.202164 3.358433 4.122747 36 H 2.452842 7.155898 10.634503 6.078697 6.864728 37 H 4.417748 8.636850 11.407301 6.614393 7.304939 38 H 6.771129 10.732022 12.757829 8.028027 8.818097 39 H 7.120635 9.729163 9.894333 5.846652 7.485703 40 H 4.918513 7.346169 8.078794 3.670819 5.633229 41 H 6.582534 4.511701 2.585917 2.263210 3.717504 42 H 8.834253 4.505995 2.589134 5.989905 6.016346 43 H 7.291721 2.556625 4.508636 5.761144 5.359454 44 H 4.094882 2.295666 6.138469 3.359539 2.079135 45 H 3.531274 3.836596 6.740430 2.705963 2.048109 46 H 4.207396 4.672499 5.544719 2.582347 5.136043 47 H 3.481062 4.401241 6.593749 3.918550 5.940806 48 H 4.619217 3.528296 4.881609 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480056 6.441606 0.000000 9 N 9.224029 11.339155 7.628601 0.000000 10 C 1.319563 1.359513 5.767893 10.032350 0.000000 11 C 2.201658 1.320655 5.660876 11.374600 2.088853 12 C 2.435475 3.602588 3.348149 10.005451 3.474940 13 C 3.281376 4.363516 2.969820 10.016489 4.256131 14 C 4.615290 5.856740 2.477466 10.048948 5.712046 15 C 5.708673 6.852989 3.164505 10.350890 6.722457 16 C 4.747662 6.427107 1.301697 8.885677 6.006792 17 C 6.097384 8.073798 2.308074 7.753217 7.414489 18 C 5.302297 7.401664 1.381215 6.860056 6.610113 19 C 8.297631 10.464280 6.488058 1.157923 9.187785 20 C 5.691047 7.916402 2.466482 5.385898 6.925259 21 C 6.608415 8.853016 3.731770 4.830890 7.807073 22 C 7.329981 9.584225 4.877060 3.508247 8.427504 23 C 7.240734 9.463028 5.082480 2.596094 8.245805 24 C 6.413310 8.591808 4.250744 3.508571 7.413424 25 C 5.582546 7.775974 2.869327 4.832122 6.708509 26 C 3.968309 4.256370 4.434246 11.372215 4.565968 27 C 4.311127 4.309570 5.216736 11.585270 4.639790 28 C 5.375117 4.839160 6.565204 12.913996 5.453556 29 C 6.067559 5.298171 7.223702 13.977679 6.132611 30 C 5.829438 5.251071 6.683908 13.809468 6.076240 31 C 4.847106 4.747989 5.348181 12.569040 5.340840 32 H 2.099620 2.152030 6.400568 9.769154 1.080735 33 H 3.229965 2.150778 6.133733 12.302819 3.150000 34 H 3.214242 4.975290 1.978813 8.181436 4.336959 35 H 5.108548 6.101513 3.321217 10.943659 6.142899 36 H 6.973722 8.972735 3.350893 7.706278 8.279849 37 H 6.978689 9.172694 4.068942 5.637101 8.202011 38 H 8.164169 10.401711 5.836392 3.487564 9.233988 39 H 6.664960 8.738156 4.893307 3.488211 7.544236 40 H 5.159528 7.245805 2.520734 5.647925 6.255956 41 H 4.110613 4.391351 4.985262 10.809139 4.449007 42 H 7.004079 6.004897 8.298799 14.987982 6.940475 43 H 6.626214 5.929047 7.431469 14.701851 6.849615 44 H 3.264195 3.971170 4.035056 10.905899 4.128818 45 H 2.521362 4.196575 2.733534 9.136780 3.756064 46 H 5.583213 6.871282 2.968466 9.613174 6.584476 47 H 6.623727 7.853548 3.464623 10.531476 7.699704 48 H 6.029654 6.830779 4.169498 11.308944 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339602 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518805 1.506662 2.483360 17 C 7.216259 4.762564 4.810660 3.914175 4.677929 18 C 6.680772 4.355660 4.268651 3.669757 4.344335 19 C 10.414394 8.933231 8.936985 8.922580 9.254987 20 C 7.407985 5.334040 5.287201 4.936576 5.475527 21 C 8.397067 6.366935 6.524205 6.143357 6.765310 22 C 9.283939 7.446821 7.594080 7.342836 7.879656 23 C 9.285089 7.636635 7.628451 7.536991 7.918469 24 C 8.402442 6.804461 6.607903 6.600023 6.859512 25 C 7.418030 5.607331 5.350915 5.237110 5.548858 26 C 3.205110 2.506558 1.523983 2.531169 3.006518 27 C 3.592662 3.568735 2.536958 3.623769 3.675462 28 C 4.221045 4.698753 3.806972 4.768907 4.683882 29 C 4.521341 5.054382 4.348103 5.121335 5.137511 30 C 4.214364 4.367899 3.843128 4.414494 4.679955 31 C 3.558721 3.090519 2.553833 3.112251 3.643575 32 H 3.132447 4.460836 5.181552 6.618660 7.568242 33 H 1.081515 2.856902 3.537615 4.810538 5.839979 34 H 4.348337 2.645107 1.931030 2.509854 3.072160 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138786 5.719141 5.868619 4.950110 5.679099 37 H 8.632435 6.514109 6.807164 6.304161 7.042581 38 H 10.122820 8.306495 8.554166 8.274272 8.860747 39 H 8.657385 7.268995 6.957110 7.080298 7.202199 40 H 6.864723 5.126915 4.639027 4.612794 4.771693 41 H 3.905895 3.820642 2.739645 3.875090 3.819100 42 H 5.344982 6.099398 5.431038 6.173130 6.106603 43 H 4.867582 5.044416 4.688193 5.085132 5.397149 44 H 2.736170 1.091211 2.188949 2.810630 4.234436 45 H 3.312051 1.091443 2.178593 2.765428 4.188948 46 H 6.001216 4.198179 2.769847 2.164863 1.091992 47 H 6.785713 4.710426 3.502156 2.169655 1.092017 48 H 5.788069 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400441 26 C 3.861023 6.236336 5.758851 10.319752 6.777578 27 C 4.886777 7.252652 6.585549 10.596699 7.417952 28 C 6.136827 8.537852 7.935594 11.944008 8.799312 29 C 6.574815 8.974326 8.560677 12.968174 9.573898 30 C 5.854473 8.179288 7.946963 12.750441 9.092525 31 C 4.506561 6.813920 6.585651 11.490637 7.752124 32 H 6.802507 8.040136 7.144451 9.017878 7.252912 33 H 5.688170 7.593795 7.199247 11.311190 8.077979 34 H 2.489649 4.245329 3.229472 7.127375 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818102 2.734925 2.724660 4.588577 2.160809 38 H 6.861880 5.068454 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776262 4.027367 2.685753 4.597609 2.150682 41 H 4.924991 7.180646 6.337445 9.864256 6.984474 42 H 7.639958 10.041071 9.638793 13.993275 10.647319 43 H 6.488255 8.719924 8.630992 13.624766 9.850625 44 H 3.343057 5.069800 4.941494 9.816850 6.063091 45 H 2.571583 3.923283 3.505731 8.053031 4.429412 46 H 2.756874 4.791220 4.174160 8.553992 5.068682 47 H 2.695100 4.494749 4.395886 9.426982 5.581274 48 H 3.437675 5.711753 5.399203 10.229392 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086713 9.048657 7.955554 6.740580 27 C 8.739244 9.657342 9.422903 8.216275 7.123871 28 C 10.121151 11.043235 10.791147 9.566183 8.494245 29 C 10.854864 11.876021 11.752674 10.586021 9.433952 30 C 10.305435 11.423971 11.461913 10.391411 9.153711 31 C 8.942460 10.082140 10.175736 9.154181 7.887192 32 H 8.052815 8.508255 8.217766 7.430259 6.913433 33 H 9.089793 10.064355 10.129073 9.234526 8.167978 34 H 5.155278 6.041793 5.873077 4.756902 3.574054 35 H 6.798175 8.069727 8.394617 7.545774 6.169706 36 H 2.924864 4.245392 5.261168 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130450 8.762337 7.500632 6.509480 42 H 11.934168 12.945731 12.796270 11.610248 10.478401 43 H 11.013353 12.183943 12.307594 11.286229 10.016514 44 H 7.009636 8.170405 8.489827 7.732967 6.498124 45 H 5.364689 6.456041 6.741616 6.029184 4.846684 46 H 6.425482 7.411154 7.280455 6.125367 4.893964 47 H 6.780647 7.934303 8.075987 7.110790 5.798533 48 H 7.825729 8.926579 8.916007 7.805431 6.523595 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463810 6.245563 7.015988 7.070931 33 H 3.044612 3.538538 3.906566 3.883829 3.429593 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287387 8.326638 9.605391 10.008480 9.166966 37 H 8.326571 9.166312 10.530267 11.147883 10.474738 38 H 10.060627 10.676265 12.062387 12.863775 12.365112 39 H 8.192214 8.270716 9.572507 10.686778 10.632445 40 H 5.931130 6.198619 7.549468 8.541121 8.353962 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917404 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347507 3.694315 4.800465 5.516768 5.290117 47 H 4.007646 4.731058 5.656813 5.990288 5.435599 48 H 2.667872 3.178209 3.938817 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972128 4.165173 0.000000 34 H 4.434431 4.965701 4.924724 0.000000 35 H 2.796606 7.125241 4.720581 3.515376 0.000000 36 H 7.805697 8.861277 8.518288 5.286002 5.201888 37 H 9.093209 8.517766 9.254894 5.684289 6.805403 38 H 11.009679 9.276738 10.904653 7.065821 8.938825 39 H 9.467866 7.465686 9.520405 5.037452 8.088554 40 H 7.143723 6.519452 7.581049 2.783326 5.628341 41 H 3.371838 5.125047 4.127364 3.185703 4.516307 42 H 3.388287 7.774446 4.645841 6.937067 6.028439 43 H 2.134542 7.864235 3.942676 6.556791 4.534058 44 H 2.799574 5.165051 2.694558 3.631029 2.580166 45 H 4.099089 4.604306 3.798733 2.525950 3.094544 46 H 4.288568 7.319560 6.176972 2.624367 3.062927 47 H 4.442128 8.545727 6.759405 3.894343 2.514834 48 H 3.111810 7.776613 5.647061 3.725723 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866766 10.172357 7.450347 5.536703 42 H 11.070691 12.230969 13.937824 11.672005 9.566247 43 H 9.655707 11.096945 13.091862 11.581522 9.261075 44 H 5.955850 7.009067 8.972996 8.261395 6.070448 45 H 4.829033 5.474457 7.277480 6.600976 4.538255 46 H 5.804407 6.861105 8.438377 6.353507 4.009326 47 H 5.388508 6.968950 8.867608 7.527559 5.133048 48 H 6.710702 8.105498 9.918293 8.070957 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552397 7.169163 6.066641 1.778082 0.000000 46 H 3.522802 6.479793 6.126911 4.755448 4.377548 47 H 4.896045 6.910790 6.020250 4.915510 4.848513 48 H 3.518273 5.183749 4.622194 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935921212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000014 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000050 -0.000002969 -0.000001228 2 9 -0.000001000 -0.000001306 -0.000000294 3 9 0.000001036 0.000002907 0.000000919 4 8 0.000000347 0.000000926 0.000000207 5 7 -0.000002035 0.000000658 0.000000905 6 7 -0.000002139 0.000001567 0.000001214 7 7 -0.000002953 0.000002290 0.000001795 8 7 0.000000692 -0.000000865 -0.000000585 9 7 0.000001321 0.000001222 0.000000182 10 6 -0.000002547 0.000002065 0.000001600 11 6 -0.000002512 0.000001166 0.000001122 12 6 -0.000001389 -0.000000151 0.000000309 13 6 -0.000000016 -0.000000118 -0.000000015 14 6 0.000000463 -0.000001123 -0.000000612 15 6 0.000001871 -0.000000876 -0.000000918 16 6 0.000000440 -0.000001494 -0.000000769 17 6 0.000000140 -0.000002659 -0.000001145 18 6 0.000000431 -0.000001495 -0.000000764 19 6 0.000001067 0.000000797 -0.000000069 20 6 0.000000600 -0.000000940 -0.000000536 21 6 0.000000175 -0.000001416 -0.000000615 22 6 0.000000391 -0.000000935 -0.000000448 23 6 0.000000967 0.000000199 -0.000000158 24 6 0.000001427 0.000000720 -0.000000090 25 6 0.000001224 0.000000138 -0.000000306 26 6 0.000000008 0.000000418 0.000000170 27 6 0.000000413 0.000001522 0.000000533 28 6 0.000000611 0.000001842 0.000000575 29 6 0.000000036 0.000001185 0.000000508 30 6 -0.000000479 0.000000118 0.000000184 31 6 -0.000000388 -0.000000290 0.000000024 32 1 -0.000002821 0.000002949 0.000002026 33 1 -0.000002619 0.000000805 0.000001076 34 1 0.000000505 0.000000526 0.000000086 35 1 0.000000148 -0.000001780 -0.000000746 36 1 0.000000025 -0.000003322 -0.000001372 37 1 -0.000000290 -0.000002291 -0.000000876 38 1 0.000000024 -0.000001302 -0.000000558 39 1 0.000001837 0.000001582 0.000000124 40 1 0.000001530 0.000000584 -0.000000204 41 1 0.000000879 0.000002024 0.000000596 42 1 0.000000134 0.000001522 0.000000571 43 1 -0.000000802 -0.000000452 0.000000031 44 1 -0.000001832 -0.000000923 0.000000187 45 1 -0.000001507 -0.000000594 0.000000186 46 1 0.000002277 -0.000000203 -0.000000714 47 1 0.000002309 -0.000001621 -0.000001318 48 1 0.000001947 -0.000000609 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 41 DE= -5.18D-11 DEPred=-1.60D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00136 0.00191 0.00274 0.00387 0.00615 Eigenvalues --- 0.00731 0.00902 0.01013 0.01446 0.01656 Eigenvalues --- 0.01745 0.01821 0.01915 0.02060 0.02103 Eigenvalues --- 0.02149 0.02158 0.02188 0.02198 0.02201 Eigenvalues --- 0.02208 0.02211 0.02227 0.02234 0.02246 Eigenvalues --- 0.02266 0.02268 0.02280 0.02359 0.02411 Eigenvalues --- 0.02487 0.02695 0.02934 0.03613 0.04490 Eigenvalues --- 0.04878 0.05092 0.05171 0.05464 0.05577 Eigenvalues --- 0.05663 0.05942 0.06725 0.06952 0.07791 Eigenvalues --- 0.08475 0.08503 0.08818 0.09450 0.12772 Eigenvalues --- 0.14634 0.15542 0.15880 0.15963 0.15980 Eigenvalues --- 0.15992 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16024 0.16048 0.16422 0.17632 0.17958 Eigenvalues --- 0.19033 0.20001 0.21572 0.21997 0.22063 Eigenvalues --- 0.22793 0.22977 0.23080 0.23605 0.23966 Eigenvalues --- 0.24591 0.24641 0.24849 0.24956 0.25096 Eigenvalues --- 0.25159 0.25384 0.25908 0.26154 0.27654 Eigenvalues --- 0.29203 0.29417 0.30280 0.30452 0.31111 Eigenvalues --- 0.33267 0.34020 0.34326 0.34561 0.34595 Eigenvalues --- 0.34716 0.34776 0.34986 0.35405 0.35488 Eigenvalues --- 0.35493 0.35517 0.35545 0.35602 0.35604 Eigenvalues --- 0.35798 0.35807 0.36113 0.36435 0.37766 Eigenvalues --- 0.39051 0.39243 0.40286 0.42269 0.42558 Eigenvalues --- 0.43220 0.43811 0.45815 0.45896 0.46579 Eigenvalues --- 0.46965 0.47020 0.47232 0.47565 0.47686 Eigenvalues --- 0.48099 0.49525 0.50251 0.51414 0.52620 Eigenvalues --- 0.53276 0.53637 0.54163 0.56109 0.60162 Eigenvalues --- 0.64810 0.68271 1.30483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.60399761D-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= 1.35646707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.745080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947351 6.664806 2 9 0 -2.011677 10.803068 2.889770 3 9 0 2.350251 9.529775 -0.057537 4 8 0 1.107032 8.410684 4.442007 5 7 0 1.134228 11.170546 5.057573 6 7 0 2.182596 10.901238 5.861201 7 7 0 2.702063 12.555215 4.412908 8 7 0 -0.483032 7.355950 6.490643 9 7 0 3.712651 4.225148 12.039506 10 6 0 3.095528 11.755706 5.439674 11 6 0 1.462550 12.152706 4.199076 12 6 0 -0.086745 10.392895 5.137866 13 6 0 -0.045009 9.172789 4.182603 14 6 0 -1.330226 8.307883 4.366044 15 6 0 -1.303501 7.079297 3.446896 16 6 0 -1.463211 7.860770 5.798676 17 6 0 -2.194711 7.255882 8.035747 18 6 0 -0.875990 7.013151 7.769638 19 6 0 2.938074 4.698431 11.320604 20 6 0 0.107488 6.424507 8.696825 21 6 0 -0.142973 6.372157 10.074304 22 6 0 0.779617 5.803994 10.938438 23 6 0 1.975775 5.285890 10.427740 24 6 0 2.242406 5.340303 9.055402 25 6 0 1.310185 5.907553 8.199315 26 6 0 0.060978 9.664509 2.744027 27 6 0 1.175189 9.353314 1.965696 28 6 0 1.265681 9.842702 0.671714 29 6 0 0.286419 10.641202 0.103398 30 6 0 -0.830068 10.957706 0.870899 31 6 0 -0.920389 10.467520 2.162840 32 1 0 4.075874 11.808423 5.891481 33 1 0 0.775089 12.536823 3.457776 34 1 0 0.974041 7.975495 5.303719 35 1 0 -2.195510 8.928137 4.118698 36 1 0 -2.751231 7.051342 8.938290 37 1 0 -1.057057 6.792761 10.479327 38 1 0 0.584427 5.766597 12.004077 39 1 0 3.171401 4.937523 8.667980 40 1 0 1.505824 5.947198 7.134049 41 1 0 1.965560 8.736559 2.373468 42 1 0 0.399754 11.002886 -0.911423 43 1 0 -1.629390 11.578496 0.483756 44 1 0 -0.934969 11.038168 4.903599 45 1 0 -0.171376 10.052843 6.171525 46 1 0 -0.415534 6.478924 3.655493 47 1 0 -2.191334 6.465061 3.611123 48 1 0 -1.283045 7.385932 2.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828163 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660599 4.226025 4.800401 0.000000 5 N 5.455271 3.838115 5.507740 2.827808 0.000000 6 N 5.987406 5.141106 6.077868 3.061668 1.348118 7 N 7.641800 5.254457 5.409430 4.440958 2.188837 8 N 2.555513 5.213988 7.458664 2.799585 4.384104 9 N 9.343841 12.639408 13.279068 9.057039 10.180089 10 C 7.260237 5.787320 5.977418 4.017291 2.082093 11 C 6.584139 3.950451 5.078044 3.766714 1.345158 12 C 4.072522 2.987899 5.803115 2.416295 1.449815 13 C 4.022197 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840128 15 C 3.723252 3.831236 5.624571 2.928055 5.027437 16 C 1.734138 4.173687 7.184935 2.957888 4.272065 17 C 1.716966 6.252769 9.556595 5.014982 5.939356 18 C 2.539539 6.282227 8.832140 4.118083 5.355390 19 C 8.188733 11.525867 12.375359 8.027992 9.185189 20 C 3.984525 7.575259 9.555706 4.800777 6.068215 21 C 4.696682 8.645378 10.901418 6.118895 7.058567 22 C 6.071701 9.877404 11.715792 7.007542 7.969328 23 C 6.755381 10.156773 11.317766 6.807941 8.010997 24 C 6.293533 9.271140 10.030402 5.656830 7.155587 25 C 4.977564 7.949346 9.076223 4.519325 6.131933 26 C 5.240798 2.369273 3.620454 2.355725 2.961842 27 C 6.417438 3.621024 2.346354 2.650531 3.586603 28 C 7.575737 4.072242 1.343883 4.036205 4.584345 29 C 7.801798 3.615427 2.349590 4.946933 5.053992 30 C 6.868862 2.344345 3.607688 4.795048 4.629471 31 C 5.549006 1.353487 4.062822 3.679077 3.618726 32 H 8.065515 6.861435 6.600063 4.739159 3.123391 33 H 6.732168 3.330856 4.886808 4.254870 2.134255 34 H 4.165830 4.768316 5.749157 0.974487 3.208520 35 H 2.834386 2.249317 6.202165 3.358433 4.122747 36 H 2.452842 7.155906 10.634503 6.078698 6.864736 37 H 4.417749 8.636854 11.407300 6.614393 7.304940 38 H 6.771129 10.732027 12.757828 8.028028 8.818099 39 H 7.120633 9.729164 9.894327 5.846650 7.485699 40 H 4.918511 7.346169 8.078788 3.670816 5.633223 41 H 6.582534 4.511700 2.585917 2.263209 3.717503 42 H 8.834256 4.505995 2.589134 5.989905 6.016351 43 H 7.291726 2.556625 4.508636 5.761144 5.359460 44 H 4.094896 2.295666 6.138468 3.359539 2.079136 45 H 3.531280 3.836595 6.740431 2.705964 2.048108 46 H 4.207392 4.672497 5.544713 2.582346 5.136040 47 H 3.481053 4.401242 6.593749 3.918549 5.940805 48 H 4.619212 3.528293 4.881610 3.307203 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480049 6.441597 0.000000 9 N 9.224028 11.339148 7.628601 0.000000 10 C 1.319563 1.359513 5.767884 10.032344 0.000000 11 C 2.201658 1.320655 5.660869 11.374598 2.088853 12 C 2.435474 3.602588 3.348147 10.005456 3.474940 13 C 3.281379 4.363513 2.969818 10.016491 4.256132 14 C 4.615290 5.856738 2.477466 10.048948 5.712045 15 C 5.708675 6.852985 3.164507 10.350889 6.722456 16 C 4.747658 6.427104 1.301697 8.885677 6.006788 17 C 6.097384 8.073803 2.308074 7.753216 7.414489 18 C 5.302292 7.401660 1.381215 6.860055 6.610107 19 C 8.297629 10.464273 6.488058 1.157923 9.187778 20 C 5.691041 7.916396 2.466482 5.385898 6.925250 21 C 6.608410 8.853013 3.731770 4.830890 7.807066 22 C 7.329977 9.584222 4.877060 3.508247 8.427498 23 C 7.240731 9.463022 5.082480 2.596094 8.245797 24 C 6.413306 8.591797 4.250744 3.508571 7.413414 25 C 5.582541 7.775963 2.869327 4.832121 6.708499 26 C 3.968317 4.256369 4.434245 11.372216 4.565973 27 C 4.311137 4.309566 5.216734 11.585269 4.639796 28 C 5.375129 4.839159 6.565202 12.913995 5.453565 29 C 6.067570 5.298176 7.223700 13.977678 6.132622 30 C 5.829447 5.251078 6.683907 13.809469 6.076250 31 C 4.847113 4.747993 5.348181 12.569042 5.340847 32 H 2.099620 2.152030 6.400557 9.769145 1.080735 33 H 3.229964 2.150778 6.133727 12.302817 3.150000 34 H 3.214244 4.975283 1.978809 8.181437 4.336956 35 H 5.108548 6.101514 3.321217 10.943660 6.142899 36 H 6.973723 8.972743 3.350894 7.706276 8.279852 37 H 6.978683 9.172693 4.068942 5.637101 8.202006 38 H 8.164166 10.401710 5.836392 3.487564 9.233984 39 H 6.664956 8.738143 4.893308 3.488211 7.544225 40 H 5.159523 7.245790 2.520734 5.647924 6.255944 41 H 4.110623 4.391342 4.985260 10.809137 4.449010 42 H 7.004092 6.004903 8.298798 14.987981 6.940487 43 H 6.626223 5.929056 7.431469 14.701853 6.849626 44 H 3.264194 3.971172 4.035058 10.905906 4.128818 45 H 2.521360 4.196575 2.733533 9.136788 3.756063 46 H 5.583215 6.871273 2.968469 9.613173 6.584473 47 H 6.623728 7.853544 3.464623 10.531471 7.699703 48 H 6.029660 6.830777 4.169500 11.308944 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550138 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827203 3.914052 2.551035 1.534591 0.000000 16 C 5.435026 2.956854 2.518805 1.506662 2.483360 17 C 7.216266 4.762572 4.810662 3.914175 4.677926 18 C 6.680772 4.355663 4.268651 3.669757 4.344334 19 C 10.414392 8.933236 8.936986 8.922580 9.254986 20 C 7.407982 5.334043 5.287202 4.936577 5.475527 21 C 8.397068 6.366939 6.524207 6.143357 6.765309 22 C 9.283939 7.446826 7.594082 7.342837 7.879656 23 C 9.285086 7.636639 7.628452 7.536992 7.918468 24 C 8.402435 6.804463 6.607903 6.600023 6.859511 25 C 7.418023 5.607333 5.350915 5.237110 5.548858 26 C 3.205105 2.506558 1.523983 2.531170 3.006517 27 C 3.592653 3.568736 2.536958 3.623769 3.675461 28 C 4.221038 4.698754 3.806972 4.768907 4.683881 29 C 4.521339 5.054382 4.348103 5.121335 5.137509 30 C 4.214367 4.367900 3.843128 4.414494 4.679953 31 C 3.558723 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181554 6.618659 7.568243 33 H 1.081515 2.856902 3.537607 4.810534 5.839970 34 H 4.348330 2.645109 1.931030 2.509853 3.072159 35 H 4.877060 2.762446 2.165316 1.092984 2.159909 36 H 8.138797 5.719150 5.868622 4.950110 5.679094 37 H 8.632438 6.514114 6.807166 6.304161 7.042579 38 H 10.122823 8.306502 8.554168 8.274273 8.860745 39 H 8.657375 7.268996 6.957110 7.080298 7.202199 40 H 6.864712 5.126914 4.639025 4.612793 4.771693 41 H 3.905883 3.820642 2.739645 3.875090 3.819100 42 H 5.344981 6.099399 5.431038 6.173129 6.106601 43 H 4.867588 5.044417 4.688193 5.085132 5.397146 44 H 2.736173 1.091211 2.188950 2.810632 4.234437 45 H 3.312053 1.091443 2.178593 2.765426 4.188948 46 H 6.001207 4.198179 2.769846 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169655 1.092017 48 H 5.788065 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400442 26 C 3.861023 6.236338 5.758852 10.319752 6.777579 27 C 4.886776 7.252653 6.585548 10.596698 7.417951 28 C 6.136827 8.537853 7.935593 11.944006 8.799311 29 C 6.574815 8.974328 8.560677 12.968174 9.573898 30 C 5.854474 8.179291 7.946964 12.750442 9.092526 31 C 4.506562 6.813924 6.585653 11.490639 7.752125 32 H 6.802502 8.040133 7.144442 9.017868 7.252901 33 H 5.688170 7.593805 7.199248 11.311188 8.077978 34 H 2.489647 4.245328 3.229470 7.127376 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209918 6.601500 2.936580 37 H 4.818102 2.734926 2.724660 4.588577 2.160808 38 H 6.861880 5.068454 4.649429 2.673531 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776261 4.027365 2.685752 4.597608 2.150682 41 H 4.924989 7.180645 6.337443 9.864254 6.984472 42 H 7.639958 10.041073 9.638793 13.993274 10.647319 43 H 6.488256 8.719928 8.630994 13.624768 9.850626 44 H 3.343062 5.069812 4.941500 9.816858 6.063097 45 H 2.571583 3.923290 3.505735 8.053039 4.429416 46 H 2.756875 4.791217 4.174160 8.553992 5.068682 47 H 2.695098 4.494742 4.395882 9.426977 5.581271 48 H 3.437675 5.711749 5.399202 10.229392 6.521043 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038292 9.086714 9.048657 7.955554 6.740579 27 C 8.739243 9.657341 9.422901 8.216273 7.123868 28 C 10.121150 11.043235 10.791145 9.566180 8.494242 29 C 10.854865 11.876022 11.752673 10.586019 9.433950 30 C 10.305437 11.423973 11.461914 10.391410 9.153710 31 C 8.942463 10.082143 10.175737 9.154181 7.887192 32 H 8.052804 8.508245 8.217755 7.430247 6.913421 33 H 9.089796 10.064358 10.129071 9.234519 8.167971 34 H 5.155278 6.041793 5.873077 4.756901 3.574053 35 H 6.798176 8.069727 8.394617 7.545774 6.169706 36 H 2.924865 4.245392 5.261166 5.279941 4.283624 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762335 7.500629 6.509476 42 H 11.934169 12.945731 12.796269 11.610246 10.478399 43 H 11.013356 12.183946 12.307596 11.286229 10.016513 44 H 7.009644 8.170414 8.489834 7.732971 6.498128 45 H 5.364694 6.456048 6.741622 6.029189 4.846688 46 H 6.425482 7.411154 7.280455 6.125367 4.893965 47 H 6.780643 7.934299 8.075983 7.110787 5.798530 48 H 7.825729 8.926579 8.916007 7.805432 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533735 5.463819 6.245576 7.016002 7.070943 33 H 3.044599 3.538519 3.906548 3.883816 3.429588 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969706 5.021673 4.065929 36 H 7.287390 8.326639 9.605392 10.008483 9.166970 37 H 8.326572 9.166312 10.530267 11.147885 10.474741 38 H 10.060629 10.676266 12.062388 12.863777 12.365116 39 H 8.192213 8.270713 9.572503 10.686774 10.632443 40 H 5.931128 6.198615 7.549463 8.541117 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917403 4.969034 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347504 3.694311 4.800460 5.516763 5.290113 47 H 4.007646 4.731058 5.656813 5.990288 5.435599 48 H 2.667873 3.178210 3.938818 4.281182 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376788 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965699 4.924714 0.000000 35 H 2.796608 7.125242 4.720582 3.515375 0.000000 36 H 7.805702 8.861276 8.518302 5.286002 5.201889 37 H 9.093212 8.517756 9.254902 5.684289 6.805403 38 H 11.009683 9.276728 10.904659 7.065821 8.938826 39 H 9.467865 7.465673 9.520394 5.037451 8.088554 40 H 7.143721 6.519439 7.581037 2.783323 5.628341 41 H 3.371838 5.125055 4.127342 3.185702 4.516308 42 H 3.388287 7.774462 4.645830 6.937067 6.028440 43 H 2.134542 7.864248 3.942677 6.556791 4.534059 44 H 2.799573 5.165051 2.694563 3.631031 2.580168 45 H 4.099089 4.604304 3.798735 2.525953 3.094541 46 H 4.288565 7.319559 6.176959 2.624365 3.062927 47 H 4.442128 8.545726 6.759399 3.894340 2.514835 48 H 3.111808 7.776618 5.647052 3.725724 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866765 10.172356 7.450343 5.536698 42 H 11.070693 12.230971 13.937826 11.672002 9.566242 43 H 9.655713 11.096948 13.091866 11.581521 9.261073 44 H 5.955865 7.009076 8.973006 8.261399 6.070449 45 H 4.829043 5.474462 7.277487 6.600980 4.538257 46 H 5.804403 6.861105 8.438377 6.353507 4.009327 47 H 5.388499 6.968945 8.867603 7.527556 5.133046 48 H 6.710697 8.105497 9.918292 8.070959 5.680762 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479787 6.126907 4.755448 4.377548 47 H 4.896045 6.910789 6.020251 4.915512 4.848511 48 H 3.518276 5.183748 4.622191 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935613020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000000 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2585 451. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 -0.000002916 -0.000001219 2 9 -0.000001001 -0.000001338 -0.000000260 3 9 0.000000972 0.000002923 0.000000946 4 8 0.000000508 0.000000828 0.000000231 5 7 -0.000002008 0.000000786 0.000000935 6 7 -0.000002029 0.000001238 0.000001082 7 7 -0.000002989 0.000002218 0.000001755 8 7 0.000000568 -0.000001001 -0.000000498 9 7 0.000001270 0.000001269 0.000000153 10 6 -0.000002686 0.000002294 0.000001640 11 6 -0.000002469 0.000001247 0.000001245 12 6 -0.000001365 -0.000000287 0.000000280 13 6 -0.000000126 0.000000032 0.000000141 14 6 0.000000606 -0.000001089 -0.000000628 15 6 0.000001834 -0.000000914 -0.000000878 16 6 0.000000324 -0.000001581 -0.000000742 17 6 0.000000194 -0.000002622 -0.000001170 18 6 0.000000448 -0.000001541 -0.000000774 19 6 0.000001154 0.000000751 0.000000002 20 6 0.000000606 -0.000000908 -0.000000568 21 6 0.000000197 -0.000001517 -0.000000669 22 6 0.000000318 -0.000000831 -0.000000502 23 6 0.000001017 0.000000170 -0.000000205 24 6 0.000001323 0.000000738 -0.000000098 25 6 0.000001259 0.000000186 -0.000000247 26 6 -0.000000010 0.000000365 0.000000184 27 6 0.000000603 0.000001433 0.000000377 28 6 0.000000560 0.000001861 0.000000581 29 6 0.000000073 0.000001206 0.000000503 30 6 -0.000000356 0.000000108 0.000000096 31 6 -0.000000609 -0.000000192 -0.000000002 32 1 -0.000002810 0.000002933 0.000002003 33 1 -0.000002585 0.000000856 0.000001091 34 1 0.000000497 0.000000606 0.000000101 35 1 0.000000093 -0.000001734 -0.000000772 36 1 0.000000043 -0.000003294 -0.000001393 37 1 -0.000000267 -0.000002294 -0.000000856 38 1 0.000000044 -0.000001301 -0.000000537 39 1 0.000001845 0.000001571 0.000000137 40 1 0.000001532 0.000000553 -0.000000183 41 1 0.000000857 0.000002033 0.000000623 42 1 0.000000137 0.000001514 0.000000617 43 1 -0.000000810 -0.000000454 0.000000061 44 1 -0.000001878 -0.000000910 0.000000148 45 1 -0.000001474 -0.000000566 0.000000169 46 1 0.000002260 -0.000000188 -0.000000733 47 1 0.000002291 -0.000001634 -0.000001332 48 1 0.000001971 -0.000000607 -0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000047 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 42 DE= -3.23D-11 DEPred=-1.75D-12 R= 1.85D+01 Trust test= 1.85D+01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00119 0.00204 0.00262 0.00412 0.00554 Eigenvalues --- 0.00730 0.00916 0.01006 0.01418 0.01656 Eigenvalues --- 0.01734 0.01818 0.01918 0.02063 0.02103 Eigenvalues --- 0.02148 0.02158 0.02186 0.02198 0.02202 Eigenvalues --- 0.02209 0.02211 0.02230 0.02234 0.02246 Eigenvalues --- 0.02265 0.02268 0.02281 0.02355 0.02430 Eigenvalues --- 0.02487 0.02642 0.02919 0.03613 0.04491 Eigenvalues --- 0.04866 0.05068 0.05206 0.05430 0.05570 Eigenvalues --- 0.05662 0.05938 0.06734 0.06954 0.07759 Eigenvalues --- 0.08462 0.08489 0.08822 0.09419 0.12722 Eigenvalues --- 0.14626 0.15499 0.15896 0.15959 0.15979 Eigenvalues --- 0.15990 0.16000 0.16002 0.16007 0.16016 Eigenvalues --- 0.16020 0.16048 0.16416 0.17646 0.17961 Eigenvalues --- 0.18981 0.19892 0.21630 0.21985 0.22064 Eigenvalues --- 0.22798 0.22965 0.23100 0.23598 0.23934 Eigenvalues --- 0.24584 0.24641 0.24845 0.24954 0.25098 Eigenvalues --- 0.25165 0.25401 0.25914 0.26249 0.27758 Eigenvalues --- 0.29251 0.29519 0.30215 0.30452 0.31130 Eigenvalues --- 0.33253 0.33992 0.34407 0.34559 0.34599 Eigenvalues --- 0.34721 0.34787 0.34985 0.35404 0.35488 Eigenvalues --- 0.35493 0.35520 0.35545 0.35603 0.35606 Eigenvalues --- 0.35805 0.35814 0.36114 0.36463 0.37853 Eigenvalues --- 0.39019 0.39294 0.40230 0.42271 0.42559 Eigenvalues --- 0.43228 0.43783 0.45819 0.45874 0.46582 Eigenvalues --- 0.46968 0.47056 0.47228 0.47567 0.47709 Eigenvalues --- 0.48098 0.49545 0.50243 0.51295 0.52600 Eigenvalues --- 0.53252 0.53613 0.54164 0.56068 0.60179 Eigenvalues --- 0.64831 0.68385 1.30456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.55039997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19345106D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90239 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85967 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.835407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947329 6.664788 2 9 0 -2.011658 10.803084 2.889799 3 9 0 2.350244 9.529787 -0.057544 4 8 0 1.107032 8.410639 4.441987 5 7 0 1.134241 11.170516 5.057578 6 7 0 2.182657 10.901161 5.861128 7 7 0 2.702027 12.555244 4.412922 8 7 0 -0.483044 7.355916 6.490627 9 7 0 3.712665 4.225245 12.039545 10 6 0 3.095557 11.755667 5.439608 11 6 0 1.462507 12.152738 4.199130 12 6 0 -0.086722 10.392852 5.137885 13 6 0 -0.045002 9.172762 4.182601 14 6 0 -1.330227 8.307866 4.366031 15 6 0 -1.303518 7.079290 3.446868 16 6 0 -1.463220 7.860740 5.798658 17 6 0 -2.194724 7.255860 8.035731 18 6 0 -0.876003 7.013124 7.769623 19 6 0 2.938081 4.698501 11.320632 20 6 0 0.107477 6.424496 8.696818 21 6 0 -0.142984 6.372168 10.074298 22 6 0 0.779612 5.804034 10.938443 23 6 0 1.975775 5.285930 10.427755 24 6 0 2.242404 5.340317 9.055415 25 6 0 1.310179 5.907543 8.199318 26 6 0 0.060985 9.664504 2.744032 27 6 0 1.175190 9.353308 1.965691 28 6 0 1.265682 9.842716 0.671717 29 6 0 0.286429 10.641240 0.103419 30 6 0 -0.830052 10.957744 0.870928 31 6 0 -0.920375 10.467536 2.162861 32 1 0 4.075928 11.808361 5.891364 33 1 0 0.775001 12.536904 3.457897 34 1 0 0.974048 7.975458 5.303703 35 1 0 -2.195506 8.928132 4.118691 36 1 0 -2.751244 7.051328 8.938275 37 1 0 -1.057071 6.792773 10.479315 38 1 0 0.584425 5.766657 12.004084 39 1 0 3.171402 4.937537 8.668002 40 1 0 1.505818 5.947168 7.134052 41 1 0 1.965554 8.736537 2.373452 42 1 0 0.399766 11.002940 -0.911396 43 1 0 -1.629368 11.578550 0.483801 44 1 0 -0.934955 11.038123 4.903645 45 1 0 -0.171332 10.052782 6.171539 46 1 0 -0.415560 6.478902 3.655460 47 1 0 -2.191359 6.465065 3.611084 48 1 0 -1.283052 7.385936 2.398699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828153 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660607 4.226027 4.800400 0.000000 5 N 5.455276 3.838092 5.507733 2.827828 0.000000 6 N 5.987447 5.141078 6.077781 3.061638 1.348118 7 N 7.641802 5.254407 5.409455 4.441014 2.188837 8 N 2.555513 5.213980 7.458672 2.799591 4.384109 9 N 9.343843 12.639370 13.279078 9.057027 10.180026 10 C 7.260269 5.787278 5.977350 4.017299 2.082093 11 C 6.584124 3.950409 5.078112 3.766781 1.345158 12 C 4.072519 2.987901 5.803117 2.416297 1.449814 13 C 4.022197 2.863044 4.882981 1.405452 2.479359 14 C 2.842614 2.978207 5.882769 2.440608 3.840131 15 C 3.723254 3.831244 5.624572 2.928055 5.027443 16 C 1.734139 4.173683 7.184938 2.957895 4.272075 17 C 1.716966 6.252753 9.556598 5.014988 5.939354 18 C 2.539539 6.282212 8.832146 4.118087 5.355388 19 C 8.188735 11.525831 12.375369 8.027981 9.185133 20 C 3.984525 7.575238 9.555715 4.800778 6.068197 21 C 4.696680 8.645345 10.901420 6.118892 7.058536 22 C 6.071700 9.877366 11.715795 7.007535 7.969283 23 C 6.755382 10.156741 11.317776 6.807933 8.010951 24 C 6.293536 9.271121 10.030420 5.656826 7.155554 25 C 4.977568 7.949334 9.076241 4.519325 6.131914 26 C 5.240796 2.369274 3.620453 2.355725 2.961831 27 C 6.417437 3.621025 2.346354 2.650530 3.586598 28 C 7.575735 4.072242 1.343883 4.036204 4.584332 29 C 7.801793 3.615427 2.349589 4.946932 5.053970 30 C 6.868856 2.344345 3.607687 4.795049 4.629444 31 C 5.549000 1.353488 4.062822 3.679078 3.618703 32 H 8.065562 6.861390 6.599954 4.739151 3.123391 33 H 6.732128 3.330815 4.886969 4.254966 2.134256 34 H 4.165845 4.768316 5.749159 0.974486 3.208526 35 H 2.834386 2.249315 6.202159 3.358434 4.122743 36 H 2.452842 7.155887 10.634505 6.078703 6.864730 37 H 4.417744 8.636816 11.407298 6.614391 7.304911 38 H 6.771126 10.731981 12.757826 8.028019 8.818046 39 H 7.120639 9.729151 9.894353 5.846646 7.485668 40 H 4.918520 7.346171 8.078816 3.670822 5.633221 41 H 6.582535 4.511701 2.585918 2.263207 3.717508 42 H 8.834252 4.505995 2.589133 5.989904 6.016326 43 H 7.291717 2.556623 4.508636 5.761144 5.359428 44 H 4.094862 2.295672 6.138486 3.359540 2.079133 45 H 3.531295 3.836609 6.740426 2.705956 2.048111 46 H 4.207392 4.672506 5.544724 2.582347 5.136054 47 H 3.481056 4.401245 6.593748 3.918551 5.940811 48 H 4.619215 3.528306 4.881605 3.307196 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480066 6.441627 0.000000 9 N 9.223969 11.339121 7.628601 0.000000 10 C 1.319563 1.359513 5.767915 10.032310 0.000000 11 C 2.201658 1.320655 5.660886 11.374553 2.088853 12 C 2.435475 3.602588 3.348128 10.005380 3.474940 13 C 3.281353 4.363531 2.969814 10.016464 4.256122 14 C 4.615284 5.856748 2.477466 10.048949 5.712046 15 C 5.708656 6.853009 3.164517 10.350930 6.722453 16 C 4.747682 6.427124 1.301697 8.885678 6.006815 17 C 6.097424 8.073809 2.308074 7.753219 7.414526 18 C 5.302319 7.401678 1.381214 6.860056 6.610142 19 C 8.297580 10.464253 6.488058 1.157923 9.187754 20 C 5.691049 7.916409 2.466482 5.385899 6.925274 21 C 6.608418 8.853006 3.731769 4.830890 7.807084 22 C 7.329964 9.584203 4.877059 3.508247 8.427498 23 C 7.240698 9.463012 5.082481 2.596094 8.245788 24 C 6.413270 8.591809 4.250746 3.508572 7.413411 25 C 5.582524 7.775987 2.869330 4.832122 6.708512 26 C 3.968261 4.256369 4.434244 11.372197 4.565931 27 C 4.311063 4.309590 5.216739 11.585264 4.639745 28 C 5.375047 4.839164 6.565206 12.913993 5.453495 29 C 6.067492 5.298145 7.223702 13.977667 6.132542 30 C 5.829383 5.251029 6.683906 13.809446 6.076177 31 C 4.847062 4.747957 5.348177 12.569015 5.340793 32 H 2.099620 2.152030 6.400594 9.769121 1.080735 33 H 3.229965 2.150777 6.133740 12.302773 3.149999 34 H 3.214218 4.975324 1.978822 8.181423 4.336964 35 H 5.108545 6.101503 3.321215 10.943653 6.142892 36 H 6.973767 8.972741 3.350893 7.706279 8.279889 37 H 6.978707 9.172679 4.068940 5.637100 8.202030 38 H 8.164153 10.401678 5.836389 3.487563 9.233979 39 H 6.664906 8.738163 4.893311 3.488212 7.544215 40 H 5.159505 7.245836 2.520741 5.647925 6.255963 41 H 4.110549 4.391396 4.985266 10.809140 4.448974 42 H 7.004008 6.004866 8.298800 14.987972 6.940399 43 H 6.626163 5.928989 7.431465 14.701824 6.849549 44 H 3.264205 3.971159 4.035020 10.905812 4.128820 45 H 2.521381 4.196575 2.733509 9.136690 3.756076 46 H 5.583195 6.871319 2.968481 9.613224 6.584480 47 H 6.623719 7.853564 3.464639 10.531535 7.699705 48 H 6.029623 6.830791 4.169508 11.308982 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525583 0.000000 13 C 3.339628 1.550137 0.000000 14 C 4.755025 2.547397 1.559967 0.000000 15 C 5.827235 3.914054 2.551037 1.534592 0.000000 16 C 5.435036 2.956850 2.518806 1.506662 2.483362 17 C 7.216249 4.762552 4.810657 3.914175 4.677936 18 C 6.680769 4.355637 4.268644 3.669757 4.344348 19 C 10.414353 8.933165 8.936961 8.922581 9.255025 20 C 7.407972 5.334001 5.287189 4.936577 5.475549 21 C 8.397035 6.366887 6.524187 6.143354 6.765330 22 C 9.283896 7.446762 7.594058 7.342834 7.879683 23 C 9.285056 7.636575 7.628430 7.536993 7.918503 24 C 8.402430 6.804409 6.607888 6.600028 6.859547 25 C 7.418030 5.607290 5.350905 5.237116 5.548890 26 C 3.205133 2.506559 1.523983 2.531169 3.006523 27 C 3.592716 3.568737 2.536958 3.623768 3.675464 28 C 4.221088 4.698755 3.806973 4.768906 4.683885 29 C 4.521353 5.054383 4.348104 5.121335 5.137516 30 C 4.214352 4.367901 3.843129 4.414495 4.679962 31 C 3.558711 3.090521 2.553834 3.112252 3.643581 32 H 3.132447 4.460836 5.181536 6.618657 7.568230 33 H 1.081515 2.856901 3.537662 4.810557 5.840026 34 H 4.348373 2.645094 1.931028 2.509863 3.072175 35 H 4.877049 2.762449 2.165316 1.092984 2.159909 36 H 8.138770 5.719128 5.868616 4.950110 5.679106 37 H 8.632394 6.514064 6.807146 6.304155 7.042595 38 H 10.122765 8.306432 8.554141 8.274267 8.860772 39 H 8.657382 7.268945 6.957098 7.080307 7.202240 40 H 6.864746 5.126887 4.639026 4.612807 4.771728 41 H 3.905968 3.820642 2.739644 3.875087 3.819099 42 H 5.344991 6.099399 5.431038 6.173130 6.106609 43 H 4.867551 5.044416 4.688194 5.085132 5.397156 44 H 2.736152 1.091211 2.188948 2.810619 4.234430 45 H 3.312045 1.091443 2.178593 2.765435 4.188953 46 H 6.001260 4.198180 2.769850 2.164864 1.091992 47 H 6.785732 4.710427 3.502157 2.169656 1.092017 48 H 5.788095 4.239798 2.812085 2.173149 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367026 0.000000 19 C 7.737144 6.608809 5.702138 0.000000 20 C 3.595722 2.535416 1.474248 4.227976 0.000000 21 C 4.715927 3.024287 2.501933 3.721219 1.401043 22 C 5.973083 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195717 4.263978 1.438170 2.789806 24 C 5.539914 4.939349 3.765104 2.455015 2.421146 25 C 4.155705 3.758864 2.487235 3.722157 1.400442 26 C 3.861024 6.236334 5.758848 10.319735 6.777571 27 C 4.886778 7.252653 6.585551 10.596694 7.417952 28 C 6.136828 8.537853 7.935596 11.944005 8.799313 29 C 6.574816 8.974324 8.560675 12.968164 9.573895 30 C 5.854473 8.179283 7.946957 12.750422 9.092516 31 C 4.506561 6.813914 6.585644 11.490614 7.752112 32 H 6.802534 8.040190 7.144492 9.017857 7.252942 33 H 5.688173 7.593764 7.199232 11.311149 8.077958 34 H 2.489662 4.245340 3.229479 7.127363 3.830099 35 H 2.120815 4.259072 4.328700 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601503 2.936581 37 H 4.818097 2.734924 2.724660 4.588576 2.160809 38 H 6.861876 5.068454 4.649429 2.673530 3.405619 39 H 6.185303 5.879600 4.636447 2.673579 3.405806 40 H 3.776270 4.027370 2.685755 4.597608 2.150683 41 H 4.924992 7.180648 6.337449 9.864257 6.984478 42 H 7.639958 10.041068 9.638792 13.993266 10.647317 43 H 6.488253 8.719915 8.630984 13.624742 9.850612 44 H 3.343034 5.069763 4.941450 9.816768 6.063034 45 H 2.571588 3.923277 3.505703 8.052946 4.429360 46 H 2.756876 4.791227 4.174175 8.554040 5.068709 47 H 2.695102 4.494759 4.395905 9.427037 5.581306 48 H 3.437677 5.711759 5.399214 10.229427 6.521062 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399059 0.000000 25 C 2.417252 2.791957 2.407354 1.386972 0.000000 26 C 8.038276 9.086695 9.048643 7.955548 6.740578 27 C 8.739238 9.657334 9.422899 8.216279 7.123877 28 C 10.121145 11.043228 10.791145 9.566190 8.494254 29 C 10.854852 11.876007 11.752666 10.586022 9.433957 30 C 10.305416 11.423948 11.461897 10.391405 9.153710 31 C 8.942439 10.082115 10.175716 9.154171 7.887187 32 H 8.052847 8.508269 8.217761 7.430251 6.913442 33 H 9.089744 10.064300 10.129038 9.234520 8.167981 34 H 5.155277 6.041786 5.873068 4.756894 3.574051 35 H 6.798166 8.069717 8.394612 7.545774 6.169708 36 H 2.924865 4.245393 5.261169 5.279943 4.283627 37 H 1.084667 2.135839 3.386944 3.876035 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397679 3.875727 3.392135 2.145336 1.083807 41 H 8.327016 9.130449 8.762339 7.500639 6.509488 42 H 11.934157 12.945717 12.796263 11.610252 10.478408 43 H 11.013328 12.183915 12.307573 11.286220 10.016510 44 H 7.009566 8.170325 8.489751 7.732904 6.498072 45 H 5.364630 6.455969 6.741537 6.029112 4.846624 46 H 6.425509 7.411189 7.280498 6.125411 4.894003 47 H 6.780679 7.934344 8.076037 7.110841 5.798576 48 H 7.825747 8.926603 8.916038 7.805464 6.523625 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791723 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718962 2.393293 1.384757 32 H 5.533678 5.463742 6.245475 7.015896 7.070853 33 H 3.044684 3.538659 3.906688 3.883911 3.429627 34 H 3.199762 3.616801 5.002699 5.884061 5.638998 35 H 2.742933 4.022160 4.969700 5.021668 4.065926 36 H 7.287384 8.326639 9.605390 10.008477 9.166959 37 H 8.326554 9.166304 10.530257 11.147866 10.474713 38 H 10.060605 10.676254 12.062376 12.863755 12.365083 39 H 8.192212 8.270724 9.572519 10.686786 10.632445 40 H 5.931138 6.198633 7.549485 8.541137 8.353973 41 H 2.150775 1.082290 2.146941 3.405937 3.873855 42 H 3.907472 3.405906 2.145268 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746390 3.990349 4.917420 4.969051 4.034882 45 H 3.457244 4.471190 5.688337 6.113748 5.417503 46 H 3.347515 3.694322 4.800473 5.516778 5.290127 47 H 4.007648 4.731059 5.656814 5.990291 5.435603 48 H 2.667876 3.178207 3.938817 4.281189 3.911151 31 32 33 34 35 31 C 0.000000 32 H 6.376723 0.000000 33 H 2.972154 4.165173 0.000000 34 H 4.434431 4.965698 4.924775 0.000000 35 H 2.796604 7.125235 4.720571 3.515383 0.000000 36 H 7.805690 8.861338 8.518245 5.286013 5.201887 37 H 9.093183 8.517811 9.254829 5.684290 6.805390 38 H 11.009648 9.276752 10.904581 7.065813 8.938812 39 H 9.467861 7.465662 9.520416 5.037443 8.088559 40 H 7.143730 6.519457 7.581084 2.783328 5.628352 41 H 3.371838 5.124987 4.127496 3.185702 4.516302 42 H 3.388286 7.774343 4.645919 6.937067 6.028436 43 H 2.134542 7.864157 3.942674 6.556791 4.534055 44 H 2.799586 5.165056 2.694528 3.631014 2.580156 45 H 4.099096 4.604321 3.798718 2.525928 3.094560 46 H 4.288577 7.319553 6.177042 2.624384 3.062926 47 H 4.442131 8.545723 6.759437 3.894361 2.514833 48 H 3.111818 7.776582 5.647119 3.725733 2.483811 36 37 38 39 40 36 H 0.000000 37 H 2.304752 0.000000 38 H 4.709167 2.464212 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298166 4.959714 2.479220 0.000000 41 H 8.257422 8.866764 10.172354 7.450358 5.536718 42 H 11.070687 12.230952 13.937804 11.672015 9.566264 43 H 9.655697 11.096914 13.091826 11.581520 9.261085 44 H 5.955811 7.008995 8.972909 8.261338 6.070413 45 H 4.829027 5.474407 7.277405 6.600904 4.538208 46 H 5.804414 6.861126 8.438411 6.353556 4.009368 47 H 5.388519 6.968974 8.867649 7.527614 5.133092 48 H 6.710708 8.105509 9.918315 8.070997 5.680794 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528890 0.000000 44 H 4.484655 5.966358 4.506584 0.000000 45 H 4.552389 7.169164 6.066647 1.778081 0.000000 46 H 3.522806 6.479803 6.126921 4.755443 4.377547 47 H 4.896044 6.910794 6.020255 4.915499 4.848521 48 H 3.518267 5.183755 4.622206 4.442342 4.752085 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776148 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722504 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941791623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000054 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2587 2497. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000244 -0.000003131 -0.000001287 2 9 -0.000000705 -0.000001347 -0.000000282 3 9 0.000001255 0.000002888 0.000000837 4 8 -0.000000075 0.000001118 0.000000076 5 7 -0.000001891 0.000000415 0.000000464 6 7 -0.000002156 0.000002021 0.000001466 7 7 -0.000002829 0.000001928 0.000001566 8 7 0.000001149 -0.000000838 -0.000000579 9 7 0.000001393 0.000001149 0.000000216 10 6 -0.000002508 0.000001959 0.000001875 11 6 -0.000002558 0.000001510 0.000001256 12 6 -0.000001783 -0.000000206 0.000000298 13 6 0.000000318 -0.000000092 -0.000000585 14 6 -0.000000011 -0.000001759 -0.000000597 15 6 0.000002257 -0.000000452 -0.000000848 16 6 0.000000501 -0.000000954 -0.000000987 17 6 0.000000195 -0.000002674 -0.000001172 18 6 0.000000281 -0.000001461 -0.000000380 19 6 0.000000897 0.000000895 -0.000000198 20 6 0.000000743 -0.000001104 -0.000000568 21 6 0.000000143 -0.000000989 -0.000000872 22 6 0.000000968 -0.000001456 -0.000000427 23 6 0.000000731 0.000000315 -0.000000175 24 6 0.000001790 0.000000632 0.000000388 25 6 0.000000607 0.000000126 -0.000000293 26 6 -0.000000167 0.000000374 0.000000476 27 6 0.000000475 0.000001697 0.000000469 28 6 0.000000405 0.000001851 0.000000803 29 6 0.000000204 0.000001055 0.000000412 30 6 -0.000000620 0.000000093 0.000000266 31 6 -0.000000584 -0.000000205 0.000000345 32 1 -0.000002856 0.000002992 0.000002002 33 1 -0.000002761 0.000000623 0.000001017 34 1 0.000000457 0.000000213 0.000000228 35 1 0.000000217 -0.000001739 -0.000000794 36 1 0.000000014 -0.000003363 -0.000001381 37 1 -0.000000402 -0.000002298 -0.000000968 38 1 0.000000006 -0.000001321 -0.000000627 39 1 0.000001694 0.000001657 0.000000125 40 1 0.000001494 0.000000717 -0.000000339 41 1 0.000000930 0.000002020 0.000000478 42 1 0.000000054 0.000001541 0.000000535 43 1 -0.000000732 -0.000000477 -0.000000053 44 1 -0.000001803 -0.000000749 0.000000030 45 1 -0.000001424 -0.000000734 0.000000350 46 1 0.000002316 -0.000000285 -0.000000652 47 1 0.000002229 -0.000001616 -0.000001251 48 1 0.000001898 -0.000000538 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000168 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 43 DE= 9.91D-11 DEPred=-3.84D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00096 0.00166 0.00270 0.00369 0.00596 Eigenvalues --- 0.00748 0.00891 0.01009 0.01491 0.01656 Eigenvalues --- 0.01753 0.01816 0.01933 0.02056 0.02103 Eigenvalues --- 0.02149 0.02157 0.02184 0.02196 0.02202 Eigenvalues --- 0.02207 0.02211 0.02227 0.02234 0.02246 Eigenvalues --- 0.02266 0.02268 0.02283 0.02370 0.02410 Eigenvalues --- 0.02488 0.02874 0.03054 0.03604 0.04495 Eigenvalues --- 0.04927 0.05078 0.05174 0.05549 0.05564 Eigenvalues --- 0.05666 0.05933 0.06726 0.06960 0.07711 Eigenvalues --- 0.08391 0.08487 0.08881 0.09450 0.12631 Eigenvalues --- 0.14234 0.15497 0.15892 0.15965 0.15979 Eigenvalues --- 0.15993 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16038 0.16051 0.16409 0.17536 0.17972 Eigenvalues --- 0.19027 0.20028 0.21606 0.21969 0.22057 Eigenvalues --- 0.22672 0.22957 0.23090 0.23587 0.23936 Eigenvalues --- 0.24605 0.24635 0.24831 0.24959 0.25130 Eigenvalues --- 0.25174 0.25391 0.25905 0.26574 0.27701 Eigenvalues --- 0.29279 0.29797 0.30329 0.30492 0.31232 Eigenvalues --- 0.33248 0.34015 0.34428 0.34570 0.34619 Eigenvalues --- 0.34744 0.34805 0.34960 0.35406 0.35490 Eigenvalues --- 0.35495 0.35524 0.35543 0.35605 0.35608 Eigenvalues --- 0.35807 0.35859 0.36113 0.36598 0.37937 Eigenvalues --- 0.39044 0.39436 0.40218 0.42249 0.42564 Eigenvalues --- 0.43239 0.43884 0.45726 0.45826 0.46554 Eigenvalues --- 0.46996 0.47040 0.47272 0.47588 0.47736 Eigenvalues --- 0.48105 0.49684 0.50191 0.51482 0.52496 Eigenvalues --- 0.53287 0.53629 0.54181 0.56120 0.60262 Eigenvalues --- 0.64832 0.68511 1.30402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.31773847D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33353 0.66647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 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1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 -0.00000 0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 0.00000 -0.00000 2.08663 A61 2.09368 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 -0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A72 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 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0.00000 -0.00000 -3.12545 D43 -1.00238 -0.00000 -0.00001 0.00000 -0.00000 -1.00239 D44 1.06238 -0.00000 -0.00000 0.00000 -0.00000 1.06238 D45 1.05334 0.00000 -0.00000 0.00000 -0.00000 1.05334 D46 -3.10677 -0.00000 -0.00001 0.00000 -0.00000 -3.10678 D47 -1.04201 0.00000 -0.00000 0.00000 -0.00000 -1.04201 D48 -0.02091 -0.00000 -0.00000 -0.00000 -0.00000 -0.02092 D49 -3.13087 -0.00000 0.00000 0.00000 0.00000 -3.13086 D50 2.04807 0.00000 -0.00000 -0.00000 -0.00000 2.04806 D51 -1.06189 0.00000 -0.00000 0.00000 -0.00000 -1.06189 D52 -2.12303 0.00000 -0.00000 -0.00000 -0.00000 -2.12303 D53 1.05021 0.00000 -0.00000 0.00000 0.00000 1.05021 D54 1.01285 0.00000 -0.00000 0.00000 -0.00000 1.01285 D55 3.10673 -0.00000 -0.00000 0.00000 -0.00000 3.10673 D56 -1.08296 -0.00000 -0.00000 0.00000 -0.00000 -1.08296 D57 -1.11989 0.00000 -0.00000 0.00000 0.00000 -1.11989 D58 0.97399 0.00000 -0.00000 0.00000 0.00000 0.97399 D59 3.06749 0.00000 -0.00000 0.00000 -0.00000 3.06749 D60 3.09460 -0.00000 -0.00000 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-0.00000 -0.03085 D79 -0.01135 -0.00000 -0.00000 -0.00000 -0.00000 -0.01135 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13251 0.00000 0.00001 -0.00000 0.00000 -3.13251 D82 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D83 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D84 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11651 -0.00000 -0.00000 -0.00000 -0.00000 -3.11651 D88 0.01586 -0.00000 -0.00000 -0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 0.00000 -0.00000 0.00000 3.13872 D90 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 0.00000 0.00000 -0.00000 0.00000 0.00630 D92 -3.13146 -0.00000 -0.00000 -0.00000 -0.00000 -3.13146 D93 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D94 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D95 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D96 3.14079 0.00000 -0.00000 0.00000 -0.00000 3.14079 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 -0.00000 0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.446904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947353 6.664804 2 9 0 -2.011671 10.803072 2.889780 3 9 0 2.350248 9.529779 -0.057541 4 8 0 1.107033 8.410670 4.442000 5 7 0 1.134233 11.170538 5.057571 6 7 0 2.182616 10.901217 5.861175 7 7 0 2.702050 12.555227 4.412908 8 7 0 -0.483035 7.355939 6.490640 9 7 0 3.712652 4.225171 12.039518 10 6 0 3.095537 11.755698 5.439649 11 6 0 1.462535 12.152717 4.199089 12 6 0 -0.086737 10.392882 5.137871 13 6 0 -0.045006 9.172781 4.182602 14 6 0 -1.330225 8.307877 4.366040 15 6 0 -1.303504 7.079293 3.446890 16 6 0 -1.463212 7.860764 5.798672 17 6 0 -2.194713 7.255883 8.035745 18 6 0 -0.875993 7.013146 7.769636 19 6 0 2.938073 4.698447 11.320613 20 6 0 0.107485 6.424504 8.696824 21 6 0 -0.142980 6.372152 10.074302 22 6 0 0.779611 5.803996 10.938439 23 6 0 1.975773 5.285898 10.427745 24 6 0 2.242407 5.340311 9.055408 25 6 0 1.310185 5.907556 8.199318 26 6 0 0.060980 9.664507 2.744028 27 6 0 1.175189 9.353312 1.965693 28 6 0 1.265680 9.842706 0.671714 29 6 0 0.286420 10.641213 0.103403 30 6 0 -0.830064 10.957717 0.870908 31 6 0 -0.920385 10.467524 2.162847 32 1 0 4.075891 11.808410 5.891440 33 1 0 0.775059 12.536848 3.457810 34 1 0 0.974043 7.975482 5.303713 35 1 0 -2.195508 8.928134 4.118695 36 1 0 -2.751233 7.051350 8.938289 37 1 0 -1.057068 6.792751 10.479324 38 1 0 0.584418 5.766598 12.004079 39 1 0 3.171405 4.937536 8.667989 40 1 0 1.505827 5.947201 7.134053 41 1 0 1.965558 8.736552 2.373461 42 1 0 0.399755 11.002902 -0.911415 43 1 0 -1.629385 11.578512 0.483770 44 1 0 -0.934964 11.038154 4.903613 45 1 0 -0.171358 10.052824 6.171528 46 1 0 -0.415540 6.478915 3.655488 47 1 0 -2.191340 6.465061 3.611113 48 1 0 -1.283042 7.385930 2.398718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828155 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660601 4.226025 4.800401 0.000000 5 N 5.455268 3.838106 5.507736 2.827815 0.000000 6 N 5.987416 5.141096 6.077840 3.061660 1.348118 7 N 7.641796 5.254439 5.409438 4.440977 2.188837 8 N 2.555513 5.213985 7.458668 2.799589 4.384108 9 N 9.343841 12.639397 13.279075 9.057038 10.180076 10 C 7.260243 5.787305 5.977397 4.017296 2.082093 11 C 6.584129 3.950435 5.078064 3.766737 1.345158 12 C 4.072516 2.987899 5.803115 2.416296 1.449815 13 C 4.022195 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723255 3.831241 5.624573 2.928053 5.027438 16 C 1.734138 4.173684 7.184936 2.957890 4.272067 17 C 1.716966 6.252760 9.556597 5.014984 5.939353 18 C 2.539539 6.282221 8.832143 4.118085 5.355391 19 C 8.188734 11.525856 12.375366 8.027990 9.185178 20 C 3.984525 7.575252 9.555711 4.800779 6.068213 21 C 4.696681 8.645370 10.901423 6.118898 7.058567 22 C 6.071701 9.877395 11.715798 7.007544 7.969324 23 C 6.755381 10.156763 11.317772 6.807941 8.010989 24 C 6.293534 9.271133 10.030409 5.656828 7.155577 25 C 4.977566 7.949340 9.076230 4.519324 6.131925 26 C 5.240795 2.369273 3.620454 2.355725 2.961838 27 C 6.417436 3.621024 2.346354 2.650531 3.586600 28 C 7.575735 4.072242 1.343883 4.036205 4.584339 29 C 7.801794 3.615427 2.349590 4.946933 5.053984 30 C 6.868857 2.344345 3.607687 4.795049 4.629461 31 C 5.549001 1.353488 4.062822 3.679078 3.618717 32 H 8.065527 6.861419 6.600028 4.739159 3.123391 33 H 6.732149 3.330840 4.886857 4.254901 2.134255 34 H 4.165833 4.768315 5.749158 0.974487 3.208524 35 H 2.834386 2.249316 6.202162 3.358433 4.122746 36 H 2.452841 7.155895 10.634504 6.078699 6.864730 37 H 4.417747 8.636847 11.407306 6.614399 7.304945 38 H 6.771128 10.732017 12.757834 8.028031 8.818096 39 H 7.120636 9.729156 9.894335 5.846646 7.485686 40 H 4.918514 7.346164 8.078795 3.670813 5.633214 41 H 6.582534 4.511701 2.585917 2.263209 3.717504 42 H 8.834252 4.505995 2.589134 5.989905 6.016341 43 H 7.291720 2.556625 4.508636 5.761144 5.359448 44 H 4.094878 2.295667 6.138474 3.359540 2.079135 45 H 3.531281 3.836599 6.740428 2.705960 2.048109 46 H 4.207394 4.672502 5.544721 2.582345 5.136045 47 H 3.481059 4.401243 6.593749 3.918549 5.940806 48 H 4.619215 3.528301 4.881608 3.307197 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480058 6.441609 0.000000 9 N 9.224019 11.339150 7.628601 0.000000 10 C 1.319563 1.359513 5.767897 10.032345 0.000000 11 C 2.201658 1.320655 5.660877 11.374592 2.088853 12 C 2.435475 3.602588 3.348142 10.005436 3.474940 13 C 3.281372 4.363520 2.969818 10.016484 4.256130 14 C 4.615289 5.856742 2.477466 10.048948 5.712047 15 C 5.708670 6.852993 3.164508 10.350898 6.722456 16 C 4.747666 6.427110 1.301697 8.885678 6.006797 17 C 6.097395 8.073802 2.308074 7.753217 7.414499 18 C 5.302302 7.401667 1.381215 6.860056 6.610121 19 C 8.297623 10.464277 6.488058 1.157923 9.187782 20 C 5.691049 7.916405 2.466482 5.385898 6.925264 21 C 6.608424 8.853022 3.731771 4.830890 7.807085 22 C 7.329986 9.584229 4.877061 3.508247 8.427512 23 C 7.240729 9.463028 5.082480 2.596094 8.245804 24 C 6.413296 8.591803 4.250744 3.508571 7.413416 25 C 5.582535 7.775971 2.869326 4.832122 6.708504 26 C 3.968299 4.256369 4.434246 11.372212 4.565960 27 C 4.311114 4.309574 5.216737 11.585270 4.639781 28 C 5.375103 4.839160 6.565204 12.913998 5.453542 29 C 6.067545 5.298165 7.223702 13.977678 6.132596 30 C 5.829426 5.251061 6.683907 13.809464 6.076226 31 C 4.847096 4.747980 5.348180 12.569035 5.340829 32 H 2.099620 2.152030 6.400573 9.769151 1.080735 33 H 3.229964 2.150778 6.133732 12.302810 3.150000 34 H 3.214240 4.975300 1.978814 8.181435 4.336963 35 H 5.108548 6.101511 3.321217 10.943658 6.142898 36 H 6.973735 8.972739 3.350893 7.706278 8.279861 37 H 6.978707 9.172704 4.068943 5.637101 8.202030 38 H 8.164178 10.401717 5.836392 3.487564 9.234001 39 H 6.664938 8.738147 4.893307 3.488212 7.544221 40 H 5.159509 7.245798 2.520733 5.647925 6.255943 41 H 4.110601 4.391360 4.985264 10.809141 4.449001 42 H 7.004064 6.004889 8.298799 14.987982 6.940459 43 H 6.626203 5.929033 7.431468 14.701846 6.849600 44 H 3.264197 3.971168 4.035046 10.905880 4.128818 45 H 2.521366 4.196575 2.733526 9.136760 3.756066 46 H 5.583209 6.871290 2.968469 9.613183 6.584477 47 H 6.623726 7.853551 3.464627 10.531488 7.699704 48 H 6.029647 6.830780 4.169500 11.308951 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827213 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956851 2.518805 1.506662 2.483360 17 C 7.216258 4.762562 4.810659 3.914175 4.677929 18 C 6.680772 4.355655 4.268650 3.669757 4.344337 19 C 10.414387 8.933217 8.936981 8.922580 9.254994 20 C 7.407983 5.334032 5.287199 4.936577 5.475531 21 C 8.397068 6.366929 6.524205 6.143357 6.765313 22 C 9.283937 7.446813 7.594079 7.342837 7.879661 23 C 9.285083 7.636622 7.628448 7.536992 7.918476 24 C 8.402434 6.804445 6.607898 6.600023 6.859519 25 C 7.418024 5.607317 5.350910 5.237110 5.548865 26 C 3.205114 2.506558 1.523983 2.531169 3.006520 27 C 3.592673 3.568736 2.536958 3.623769 3.675463 28 C 4.221053 4.698754 3.806972 4.768907 4.683883 29 C 4.521342 5.054382 4.348103 5.121335 5.137512 30 C 4.214360 4.367900 3.843128 4.414495 4.679957 31 C 3.558717 3.090519 2.553833 3.112251 3.643578 32 H 3.132447 4.460836 5.181550 6.618660 7.568240 33 H 1.081515 2.856902 3.537623 4.810541 5.839987 34 H 4.348346 2.645105 1.931030 2.509854 3.072160 35 H 4.877056 2.762448 2.165316 1.092984 2.159909 36 H 8.138784 5.719139 5.868619 4.950109 5.679099 37 H 8.632438 6.514108 6.807166 6.304162 7.042582 38 H 10.122819 8.306489 8.554165 8.274273 8.860750 39 H 8.657375 7.268976 6.957103 7.080299 7.202208 40 H 6.864715 5.126898 4.639020 4.612795 4.771702 41 H 3.905911 3.820642 2.739645 3.875090 3.819100 42 H 5.344982 6.099399 5.431038 6.173129 6.106605 43 H 4.867574 5.044416 4.688193 5.085132 5.397152 44 H 2.736166 1.091211 2.188949 2.810628 4.234436 45 H 3.312050 1.091443 2.178593 2.765429 4.188949 46 H 6.001225 4.198179 2.769848 2.164863 1.091992 47 H 6.785717 4.710426 3.502155 2.169655 1.092017 48 H 5.788074 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939348 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722156 1.400441 26 C 3.861023 6.236336 5.758851 10.319749 6.777578 27 C 4.886777 7.252653 6.585550 10.596700 7.417953 28 C 6.136827 8.537853 7.935595 11.944009 8.799313 29 C 6.574815 8.974325 8.560677 12.968173 9.573898 30 C 5.854473 8.179286 7.946961 12.750438 9.092523 31 C 4.506561 6.813918 6.585650 11.490633 7.752122 32 H 6.802513 8.040150 7.144461 9.017878 7.252921 33 H 5.688168 7.593788 7.199243 11.311182 8.077975 34 H 2.489650 4.245331 3.229474 7.127374 3.830099 35 H 2.120816 4.259073 4.328703 9.803649 5.703613 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818102 2.734923 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673579 3.405806 40 H 3.776262 4.027368 2.685753 4.597608 2.150682 41 H 4.924991 7.180647 6.337447 9.864259 6.984477 42 H 7.639957 10.041070 9.638793 13.993275 10.647319 43 H 6.488254 8.719922 8.630991 13.624762 9.850622 44 H 3.343051 5.069792 4.941483 9.816832 6.063078 45 H 2.571583 3.923283 3.505724 8.053012 4.429400 46 H 2.756875 4.791220 4.174162 8.554001 5.068686 47 H 2.695101 4.494750 4.395889 9.426993 5.581280 48 H 3.437675 5.711753 5.399205 10.229398 6.521046 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086712 9.048655 7.955552 6.740577 27 C 8.739246 9.657344 9.422904 8.216275 7.123871 28 C 10.121153 11.043237 10.791148 9.566184 8.494246 29 C 10.854865 11.876022 11.752674 10.586020 9.433951 30 C 10.305434 11.423969 11.461911 10.391408 9.153709 31 C 8.942459 10.082138 10.175732 9.154177 7.887189 32 H 8.052832 8.508269 8.217768 7.430252 6.913429 33 H 9.089788 10.064349 10.129067 9.234520 8.167972 34 H 5.155282 6.041796 5.873077 4.756898 3.574051 35 H 6.798175 8.069726 8.394617 7.545773 6.169705 36 H 2.924863 4.245392 5.261168 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327021 9.130454 8.762340 7.500633 6.509480 42 H 11.934169 12.945731 12.796270 11.610248 10.478401 43 H 11.013350 12.183940 12.307591 11.286225 10.016511 44 H 7.009625 8.170392 8.489810 7.732949 6.498108 45 H 5.364681 6.456030 6.741598 6.029163 4.846664 46 H 6.425486 7.411159 7.280463 6.125376 4.893973 47 H 6.780651 7.934309 8.075997 7.110803 5.798544 48 H 7.825732 8.926583 8.916013 7.805438 6.523601 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533718 5.463796 6.245544 7.015968 7.070914 33 H 3.044625 3.538562 3.906590 3.883844 3.429598 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021670 4.065927 36 H 7.287386 8.326639 9.605391 10.008479 9.166964 37 H 8.326573 9.166316 10.530271 11.147885 10.474738 38 H 10.060627 10.676268 12.062390 12.863776 12.365111 39 H 8.192210 8.270714 9.572507 10.686776 10.632441 40 H 5.931126 6.198617 7.549467 8.541120 8.353960 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917408 4.969040 4.034871 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347510 3.694318 4.800469 5.516772 5.290121 47 H 4.007646 4.731059 5.656813 5.990289 5.435600 48 H 2.667873 3.178208 3.938817 4.281186 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376767 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965704 4.924735 0.000000 35 H 2.796605 7.125241 4.720577 3.515376 0.000000 36 H 7.805695 8.861294 8.518279 5.286005 5.201888 37 H 9.093208 8.517792 9.254891 5.684295 6.805403 38 H 11.009677 9.276757 10.904647 7.065824 8.938824 39 H 9.467861 7.465669 9.520398 5.037446 8.088554 40 H 7.143719 6.519438 7.581044 2.783318 5.628342 41 H 3.371838 5.125036 4.127391 3.185703 4.516306 42 H 3.388287 7.774424 4.645856 6.937067 6.028437 43 H 2.134542 7.864218 3.942673 6.556791 4.534057 44 H 2.799577 5.165052 2.694552 3.631026 2.580165 45 H 4.099091 4.604308 3.798730 2.525945 3.094549 46 H 4.288572 7.319559 6.176986 2.624367 3.062927 47 H 4.442129 8.545726 6.759410 3.894344 2.514833 48 H 3.111813 7.776606 5.647071 3.725722 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866771 10.172362 7.450346 5.536701 42 H 11.070689 12.230971 13.937825 11.672004 9.566246 43 H 9.655704 11.096943 13.091859 11.581518 9.261073 44 H 5.955842 7.009059 8.972983 8.261375 6.070430 45 H 4.829034 5.474456 7.277471 6.600951 4.538232 46 H 5.804406 6.861107 8.438381 6.353518 4.009337 47 H 5.388508 6.968950 8.867612 7.527573 5.133062 48 H 6.710701 8.105499 9.918296 8.070966 5.680768 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966345 4.506575 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522804 6.479797 6.126916 4.755447 4.377546 47 H 4.896044 6.910791 6.020253 4.915508 4.848515 48 H 3.518270 5.183751 4.622199 4.442342 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937670699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000049 0.000010 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000088 -0.000002976 -0.000001280 2 9 -0.000000976 -0.000001320 -0.000000288 3 9 0.000001034 0.000002911 0.000000913 4 8 0.000000371 0.000000892 0.000000260 5 7 -0.000002063 0.000000801 0.000000885 6 7 -0.000002052 0.000001408 0.000001121 7 7 -0.000003070 0.000002261 0.000001723 8 7 0.000000664 -0.000000855 -0.000000548 9 7 0.000001291 0.000001244 0.000000157 10 6 -0.000002577 0.000002149 0.000001739 11 6 -0.000002479 0.000001139 0.000001141 12 6 -0.000001344 -0.000000248 0.000000310 13 6 -0.000000063 -0.000000037 -0.000000004 14 6 0.000000521 -0.000001052 -0.000000575 15 6 0.000001844 -0.000000871 -0.000000899 16 6 0.000000345 -0.000001557 -0.000000737 17 6 0.000000134 -0.000002663 -0.000001143 18 6 0.000000456 -0.000001499 -0.000000805 19 6 0.000001096 0.000000786 -0.000000045 20 6 0.000000597 -0.000000931 -0.000000525 21 6 0.000000178 -0.000001426 -0.000000614 22 6 0.000000412 -0.000000928 -0.000000484 23 6 0.000000969 0.000000184 -0.000000162 24 6 0.000001374 0.000000737 -0.000000090 25 6 0.000001274 0.000000111 -0.000000292 26 6 0.000000011 0.000000412 0.000000155 27 6 0.000000453 0.000001489 0.000000541 28 6 0.000000600 0.000001834 0.000000590 29 6 0.000000067 0.000001209 0.000000448 30 6 -0.000000480 0.000000106 0.000000224 31 6 -0.000000448 -0.000000259 0.000000018 32 1 -0.000002785 0.000002951 0.000002029 33 1 -0.000002588 0.000000822 0.000001107 34 1 0.000000528 0.000000539 0.000000070 35 1 0.000000135 -0.000001783 -0.000000756 36 1 0.000000028 -0.000003332 -0.000001352 37 1 -0.000000290 -0.000002281 -0.000000879 38 1 0.000000030 -0.000001303 -0.000000554 39 1 0.000001828 0.000001583 0.000000129 40 1 0.000001518 0.000000584 -0.000000204 41 1 0.000000863 0.000002033 0.000000592 42 1 0.000000129 0.000001521 0.000000579 43 1 -0.000000803 -0.000000451 0.000000033 44 1 -0.000001858 -0.000000899 0.000000139 45 1 -0.000001504 -0.000000578 0.000000167 46 1 0.000002287 -0.000000205 -0.000000717 47 1 0.000002297 -0.000001637 -0.000001320 48 1 0.000001957 -0.000000615 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001255 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 0.000000020 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 44 DE= 1.36D-12 DEPred=-9.45D-11 R=-1.44D-02 Trust test=-1.44D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00100 0.00171 0.00265 0.00400 0.00549 Eigenvalues --- 0.00741 0.00933 0.01005 0.01442 0.01652 Eigenvalues --- 0.01721 0.01812 0.01931 0.02062 0.02103 Eigenvalues --- 0.02149 0.02157 0.02185 0.02195 0.02202 Eigenvalues --- 0.02208 0.02211 0.02226 0.02234 0.02246 Eigenvalues --- 0.02265 0.02269 0.02283 0.02344 0.02416 Eigenvalues --- 0.02487 0.02816 0.02971 0.03592 0.04507 Eigenvalues --- 0.04909 0.05107 0.05201 0.05476 0.05561 Eigenvalues --- 0.05661 0.05958 0.06726 0.06927 0.07759 Eigenvalues --- 0.08473 0.08524 0.08895 0.09428 0.12612 Eigenvalues --- 0.14571 0.15534 0.15914 0.15959 0.15979 Eigenvalues --- 0.15987 0.15999 0.16002 0.16007 0.16012 Eigenvalues --- 0.16019 0.16054 0.16405 0.17643 0.17977 Eigenvalues --- 0.19008 0.19967 0.21654 0.21990 0.22068 Eigenvalues --- 0.22708 0.22978 0.23118 0.23591 0.23896 Eigenvalues --- 0.24592 0.24624 0.24853 0.24925 0.25128 Eigenvalues --- 0.25138 0.25415 0.25903 0.26644 0.27668 Eigenvalues --- 0.29288 0.29911 0.30290 0.30497 0.31196 Eigenvalues --- 0.33189 0.33983 0.34495 0.34565 0.34654 Eigenvalues --- 0.34759 0.34790 0.34963 0.35396 0.35489 Eigenvalues --- 0.35495 0.35522 0.35543 0.35598 0.35617 Eigenvalues --- 0.35801 0.35866 0.36099 0.36681 0.38060 Eigenvalues --- 0.38916 0.39368 0.40179 0.42295 0.42561 Eigenvalues --- 0.43311 0.43788 0.45820 0.45903 0.46631 Eigenvalues --- 0.46771 0.47004 0.47335 0.47606 0.47699 Eigenvalues --- 0.48110 0.49465 0.50253 0.51418 0.52454 Eigenvalues --- 0.53346 0.53660 0.54186 0.56105 0.60300 Eigenvalues --- 0.64903 0.68533 1.30216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.03318351D-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: 0.89927 0.10073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 -0.00000 0.00000 -0.00000 1.86868 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 -0.00000 2.25561 A6 1.79080 0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 -0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.782882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947333 6.664797 2 9 0 -2.011668 10.803078 2.889783 3 9 0 2.350245 9.529776 -0.057542 4 8 0 1.107030 8.410667 4.441998 5 7 0 1.134237 11.170533 5.057574 6 7 0 2.182620 10.901208 5.861176 7 7 0 2.702058 12.555219 4.412911 8 7 0 -0.483035 7.355944 6.490640 9 7 0 3.712657 4.225188 12.039522 10 6 0 3.095543 11.755688 5.439651 11 6 0 1.462542 12.152713 4.199092 12 6 0 -0.086734 10.392880 5.137872 13 6 0 -0.045007 9.172780 4.182602 14 6 0 -1.330228 8.307879 4.366040 15 6 0 -1.303511 7.079298 3.446887 16 6 0 -1.463214 7.860762 5.798671 17 6 0 -2.194718 7.255865 8.035738 18 6 0 -0.875995 7.013141 7.769633 19 6 0 2.938077 4.698460 11.320616 20 6 0 0.107484 6.424505 8.696823 21 6 0 -0.142981 6.372153 10.074301 22 6 0 0.779611 5.804001 10.938439 23 6 0 1.975776 5.285907 10.427747 24 6 0 2.242410 5.340321 9.055410 25 6 0 1.310188 5.907561 8.199319 26 6 0 0.060979 9.664507 2.744028 27 6 0 1.175187 9.353311 1.965692 28 6 0 1.265679 9.842705 0.671713 29 6 0 0.286420 10.641215 0.103404 30 6 0 -0.830064 10.957721 0.870910 31 6 0 -0.920384 10.467528 2.162849 32 1 0 4.075897 11.808396 5.891442 33 1 0 0.775066 12.536847 3.457814 34 1 0 0.974042 7.975480 5.303712 35 1 0 -2.195509 8.928140 4.118698 36 1 0 -2.751240 7.051322 8.938280 37 1 0 -1.057071 6.792749 10.479322 38 1 0 0.584418 5.766603 12.004079 39 1 0 3.171411 4.937549 8.667992 40 1 0 1.505830 5.947207 7.134054 41 1 0 1.965555 8.736548 2.373459 42 1 0 0.399754 11.002904 -0.911414 43 1 0 -1.629383 11.578518 0.483773 44 1 0 -0.934959 11.038155 4.903615 45 1 0 -0.171357 10.052822 6.171529 46 1 0 -0.415548 6.478917 3.655481 47 1 0 -2.191348 6.465067 3.611111 48 1 0 -1.283052 7.385937 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828164 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455283 3.838106 5.507737 2.827815 0.000000 6 N 5.987429 5.141096 6.077841 3.061660 1.348118 7 N 7.641811 5.254440 5.409439 4.440977 2.188837 8 N 2.555513 5.213984 7.458667 2.799586 4.384101 9 N 9.343841 12.639393 13.279073 9.057035 10.180062 10 C 7.260257 5.787306 5.977398 4.017296 2.082093 11 C 6.584144 3.950436 5.078065 3.766736 1.345158 12 C 4.072530 2.987899 5.803115 2.416296 1.449815 13 C 4.022201 2.863042 4.882981 1.405451 2.479357 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723246 3.831239 5.624571 2.928054 5.027439 16 C 1.734138 4.173686 7.184936 2.957890 4.272068 17 C 1.716966 6.252766 9.556597 5.014986 5.939363 18 C 2.539539 6.282222 8.832143 4.118085 5.355391 19 C 8.188734 11.525853 12.375364 8.027988 9.185166 20 C 3.984525 7.575251 9.555710 4.800778 6.068208 21 C 4.696681 8.645368 10.901423 6.118898 7.058562 22 C 6.071701 9.877392 11.715797 7.007543 7.969317 23 C 6.755381 10.156760 11.317771 6.807938 8.010978 24 C 6.293534 9.271130 10.030406 5.656826 7.155566 25 C 4.977565 7.949338 9.076228 4.519321 6.131916 26 C 5.240800 2.369273 3.620454 2.355725 2.961838 27 C 6.417439 3.621024 2.346354 2.650531 3.586601 28 C 7.575737 4.072242 1.343883 4.036205 4.584340 29 C 7.801798 3.615427 2.349590 4.946933 5.053985 30 C 6.868863 2.344345 3.607688 4.795048 4.629462 31 C 5.549007 1.353487 4.062822 3.679078 3.618718 32 H 8.065540 6.861420 6.600030 4.739159 3.123391 33 H 6.732164 3.330841 4.886859 4.254901 2.134255 34 H 4.165836 4.768315 5.749158 0.974487 3.208522 35 H 2.834387 2.249316 6.202163 3.358433 4.122745 36 H 2.452842 7.155903 10.634505 6.078702 6.864744 37 H 4.417748 8.636845 11.407305 6.614399 7.304942 38 H 6.771129 10.732014 12.757833 8.028029 8.818089 39 H 7.120635 9.729154 9.894332 5.846643 7.485672 40 H 4.918513 7.346163 8.078793 3.670809 5.633205 41 H 6.582536 4.511701 2.585917 2.263209 3.717505 42 H 8.834256 4.505995 2.589134 5.989905 6.016343 43 H 7.291726 2.556625 4.508636 5.761144 5.359449 44 H 4.094896 2.295666 6.138473 3.359540 2.079135 45 H 3.531297 3.836599 6.740429 2.705961 2.048109 46 H 4.207385 4.672500 5.544717 2.582346 5.136045 47 H 3.481044 4.401243 6.593749 3.918550 5.940807 48 H 4.619207 3.528297 4.881608 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480050 6.441602 0.000000 9 N 9.224002 11.339132 7.628601 0.000000 10 C 1.319563 1.359513 5.767890 10.032325 0.000000 11 C 2.201658 1.320655 5.660871 11.374577 2.088853 12 C 2.435475 3.602588 3.348137 10.005427 3.474940 13 C 3.281371 4.363520 2.969815 10.016481 4.256130 14 C 4.615289 5.856742 2.477467 10.048949 5.712046 15 C 5.708670 6.852993 3.164514 10.350906 6.722456 16 C 4.747666 6.427111 1.301697 8.885677 6.006798 17 C 6.097405 8.073813 2.308074 7.753217 7.414509 18 C 5.302302 7.401667 1.381215 6.860055 6.610120 19 C 8.297607 10.464261 6.488058 1.157923 9.187764 20 C 5.691042 7.916399 2.466482 5.385898 6.925257 21 C 6.608418 8.853016 3.731770 4.830890 7.807078 22 C 7.329977 9.584220 4.877060 3.508247 8.427502 23 C 7.240715 9.463014 5.082481 2.596094 8.245789 24 C 6.413281 8.591788 4.250745 3.508571 7.413399 25 C 5.582523 7.775959 2.869328 4.832122 6.708491 26 C 3.968299 4.256370 4.434244 11.372209 4.565961 27 C 4.311114 4.309575 5.216735 11.585268 4.639782 28 C 5.375104 4.839162 6.565203 12.913995 5.453544 29 C 6.067546 5.298167 7.223700 13.977675 6.132598 30 C 5.829427 5.251063 6.683906 13.809460 6.076227 31 C 4.847097 4.747981 5.348178 12.569031 5.340830 32 H 2.099620 2.152030 6.400565 9.769128 1.080735 33 H 3.229964 2.150778 6.133727 12.302797 3.150000 34 H 3.214237 4.975297 1.978812 8.181432 4.336960 35 H 5.108547 6.101511 3.321216 10.943657 6.142897 36 H 6.973749 8.972753 3.350893 7.706277 8.279875 37 H 6.978704 9.172701 4.068941 5.637101 8.202027 38 H 8.164170 10.401708 5.836391 3.487564 9.233991 39 H 6.664919 8.738129 4.893308 3.488212 7.544200 40 H 5.159496 7.245786 2.520735 5.647925 6.255929 41 H 4.110601 4.391361 4.985262 10.809139 4.449001 42 H 7.004066 6.004892 8.298798 14.987979 6.940461 43 H 6.626204 5.929035 7.431467 14.701842 6.849602 44 H 3.264197 3.971167 4.035042 10.905871 4.128818 45 H 2.521366 4.196575 2.733519 9.136751 3.756066 46 H 5.583210 6.871289 2.968477 9.613195 6.584477 47 H 6.623726 7.853551 3.464633 10.531498 7.699704 48 H 6.029648 6.830781 4.169505 11.308960 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827213 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956853 2.518806 1.506662 2.483360 17 C 7.216268 4.762572 4.810663 3.914175 4.677925 18 C 6.680772 4.355656 4.268650 3.669757 4.344339 19 C 10.414374 8.933209 8.936977 8.922581 9.255002 20 C 7.407978 5.334028 5.287198 4.936577 5.475536 21 C 8.397063 6.366926 6.524203 6.143357 6.765316 22 C 9.283929 7.446808 7.594077 7.342837 7.879666 23 C 9.285072 7.636615 7.628445 7.536993 7.918483 24 C 8.402422 6.804438 6.607895 6.600025 6.859528 25 C 7.418015 5.607311 5.350908 5.237112 5.548873 26 C 3.205114 2.506558 1.523983 2.531169 3.006519 27 C 3.592673 3.568736 2.536958 3.623769 3.675462 28 C 4.221054 4.698754 3.806972 4.768907 4.683882 29 C 4.521344 5.054382 4.348103 5.121335 5.137510 30 C 4.214362 4.367900 3.843128 4.414494 4.679955 31 C 3.558718 3.090519 2.553833 3.112251 3.643576 32 H 3.132447 4.460836 5.181550 6.618660 7.568240 33 H 1.081515 2.856901 3.537624 4.810541 5.839987 34 H 4.348344 2.645104 1.931030 2.509856 3.072164 35 H 4.877056 2.762447 2.165316 1.092984 2.159909 36 H 8.138799 5.719152 5.868624 4.950109 5.679092 37 H 8.632436 6.514106 6.807165 6.304161 7.042583 38 H 10.122811 8.306484 8.554163 8.274272 8.860754 39 H 8.657360 7.268968 6.957100 7.080301 7.202218 40 H 6.864705 5.126892 4.639018 4.612797 4.771711 41 H 3.905911 3.820642 2.739645 3.875089 3.819100 42 H 5.344984 6.099399 5.431038 6.173129 6.106603 43 H 4.867576 5.044416 4.688193 5.085132 5.397149 44 H 2.736166 1.091211 2.188949 2.810628 4.234435 45 H 3.312050 1.091443 2.178593 2.765429 4.188949 46 H 6.001224 4.198179 2.769847 2.164863 1.091992 47 H 6.785717 4.710426 3.502155 2.169655 1.092017 48 H 5.788074 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236339 5.758851 10.319746 6.777576 27 C 4.886777 7.252655 6.585550 10.596698 7.417952 28 C 6.136827 8.537854 7.935595 11.944007 8.799312 29 C 6.574815 8.974328 8.560677 12.968171 9.573897 30 C 5.854474 8.179290 7.946962 12.750435 9.092522 31 C 4.506562 6.813923 6.585651 11.490630 7.752121 32 H 6.802513 8.040160 7.144460 9.017857 7.252913 33 H 5.688170 7.593799 7.199244 11.311170 8.077970 34 H 2.489651 4.245333 3.229474 7.127371 3.830098 35 H 2.120816 4.259074 4.328703 9.803648 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734925 2.724660 4.588576 2.160809 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185299 5.879598 4.636445 2.673579 3.405806 40 H 3.776263 4.027367 2.685753 4.597608 2.150682 41 H 4.924991 7.180648 6.337447 9.864257 6.984476 42 H 7.639958 10.041072 9.638793 13.993272 10.647318 43 H 6.488255 8.719926 8.630991 13.624758 9.850622 44 H 3.343054 5.069803 4.941485 9.816824 6.063076 45 H 2.571585 3.923294 3.505725 8.053003 4.429396 46 H 2.756875 4.791216 4.174165 8.554012 5.068694 47 H 2.695099 4.494741 4.395890 9.427002 5.581285 48 H 3.437675 5.711749 5.399206 10.229407 6.521050 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038290 9.086710 9.048652 7.955549 6.740575 27 C 8.739245 9.657342 9.422901 8.216273 7.123869 28 C 10.121152 11.043236 10.791146 9.566182 8.494244 29 C 10.854864 11.876020 11.752671 10.586018 9.433949 30 C 10.305432 11.423967 11.461908 10.391406 9.153708 31 C 8.942457 10.082136 10.175730 9.154175 7.887187 32 H 8.052825 8.508258 8.217751 7.430233 6.913414 33 H 9.089783 10.064342 10.129056 9.234509 8.167964 34 H 5.155281 6.041794 5.873074 4.756896 3.574048 35 H 6.798173 8.069724 8.394616 7.545773 6.169706 36 H 2.924864 4.245392 5.261167 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130453 8.762338 7.500631 6.509478 42 H 11.934168 12.945730 12.796268 11.610246 10.478400 43 H 11.013349 12.183938 12.307588 11.286223 10.016509 44 H 7.009622 8.170387 8.489804 7.732942 6.498103 45 H 5.364677 6.456024 6.741590 6.029155 4.846658 46 H 6.425492 7.411167 7.280473 6.125388 4.893983 47 H 6.780654 7.934314 8.076005 7.110812 5.798553 48 H 7.825735 8.926588 8.916020 7.805447 6.523609 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533718 5.463797 6.245546 7.015970 7.070915 33 H 3.044625 3.538563 3.906592 3.883846 3.429600 34 H 3.199762 3.616801 5.002699 5.884060 5.638998 35 H 2.742936 4.022163 4.969704 5.021671 4.065928 36 H 7.287391 8.326641 9.605393 10.008483 9.166969 37 H 8.326571 9.166315 10.530270 11.147884 10.474736 38 H 10.060625 10.676267 12.062389 12.863774 12.365108 39 H 8.192207 8.270712 9.572504 10.686774 10.632438 40 H 5.931125 6.198615 7.549465 8.541118 8.353958 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917408 4.969039 4.034871 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347508 3.694315 4.800465 5.516768 5.290117 47 H 4.007646 4.731058 5.656813 5.990288 5.435599 48 H 2.667873 3.178209 3.938817 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376768 0.000000 33 H 2.972132 4.165173 0.000000 34 H 4.434431 4.965701 4.924733 0.000000 35 H 2.796606 7.125240 4.720578 3.515377 0.000000 36 H 7.805700 8.861308 8.518293 5.286007 5.201889 37 H 9.093207 8.517789 9.254888 5.684295 6.805400 38 H 11.009674 9.276746 10.904640 7.065823 8.938822 39 H 9.467858 7.465645 9.520385 5.037443 8.088555 40 H 7.143718 6.519423 7.581036 2.783315 5.628343 41 H 3.371838 5.125036 4.127391 3.185703 4.516306 42 H 3.388287 7.774426 4.645858 6.937067 6.028439 43 H 2.134542 7.864219 3.942675 6.556791 4.534058 44 H 2.799577 5.165052 2.694551 3.631025 2.580164 45 H 4.099090 4.604309 3.798729 2.525944 3.094547 46 H 4.288569 7.319559 6.176985 2.624371 3.062927 47 H 4.442129 8.545726 6.759410 3.894347 2.514834 48 H 3.111811 7.776608 5.647071 3.725727 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304751 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866771 10.172361 7.450343 5.536698 42 H 11.070693 12.230969 13.937823 11.672002 9.566245 43 H 9.655710 11.096941 13.091856 11.581516 9.261072 44 H 5.955857 7.009058 8.972979 8.261368 6.070426 45 H 4.829048 5.474454 7.277465 6.600942 4.538225 46 H 5.804400 6.861111 8.438389 6.353531 4.009349 47 H 5.388497 6.968951 8.867617 7.527585 5.133072 48 H 6.710696 8.105500 9.918300 8.070977 5.680777 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966345 4.506575 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522801 6.479792 6.126912 4.755447 4.377547 47 H 4.896044 6.910790 6.020251 4.915507 4.848514 48 H 3.518272 5.183749 4.622195 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937378903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000015 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2007 57. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2258 855. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000088 -0.000002896 -0.000001225 2 9 -0.000001023 -0.000001308 -0.000000265 3 9 0.000001000 0.000002932 0.000000938 4 8 0.000000391 0.000000880 0.000000262 5 7 -0.000002037 0.000000592 0.000000884 6 7 -0.000002142 0.000001574 0.000001201 7 7 -0.000002918 0.000002192 0.000001726 8 7 0.000000592 -0.000001017 -0.000000564 9 7 0.000001247 0.000001225 0.000000104 10 6 -0.000002568 0.000002158 0.000001651 11 6 -0.000002528 0.000001236 0.000001249 12 6 -0.000001356 -0.000000230 0.000000284 13 6 -0.000000044 -0.000000001 0.000000045 14 6 0.000000536 -0.000001156 -0.000000610 15 6 0.000001865 -0.000000871 -0.000000877 16 6 0.000000379 -0.000001527 -0.000000755 17 6 0.000000163 -0.000002628 -0.000001102 18 6 0.000000462 -0.000001501 -0.000000798 19 6 0.000001277 0.000000719 0.000000152 20 6 0.000000621 -0.000000932 -0.000000534 21 6 0.000000200 -0.000001441 -0.000000681 22 6 0.000000279 -0.000000864 -0.000000466 23 6 0.000000921 0.000000208 -0.000000230 24 6 0.000001362 0.000000744 -0.000000190 25 6 0.000001196 0.000000168 -0.000000288 26 6 0.000000000 0.000000389 0.000000148 27 6 0.000000486 0.000001497 0.000000487 28 6 0.000000583 0.000001846 0.000000579 29 6 0.000000065 0.000001202 0.000000484 30 6 -0.000000428 0.000000092 0.000000165 31 6 -0.000000443 -0.000000285 0.000000008 32 1 -0.000002824 0.000002965 0.000002015 33 1 -0.000002591 0.000000808 0.000001034 34 1 0.000000496 0.000000586 0.000000054 35 1 0.000000117 -0.000001765 -0.000000768 36 1 0.000000049 -0.000003305 -0.000001376 37 1 -0.000000281 -0.000002280 -0.000000868 38 1 0.000000046 -0.000001319 -0.000000532 39 1 0.000001864 0.000001560 0.000000137 40 1 0.000001531 0.000000580 -0.000000185 41 1 0.000000872 0.000002048 0.000000609 42 1 0.000000131 0.000001513 0.000000595 43 1 -0.000000819 -0.000000460 0.000000037 44 1 -0.000001860 -0.000000918 0.000000144 45 1 -0.000001491 -0.000000575 0.000000190 46 1 0.000002261 -0.000000187 -0.000000728 47 1 0.000002304 -0.000001632 -0.000001328 48 1 0.000001966 -0.000000617 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000033 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 45 DE= -5.82D-11 DEPred=-1.78D-12 R= 3.26D+01 Trust test= 3.26D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00149 0.00262 0.00396 0.00568 Eigenvalues --- 0.00739 0.00956 0.01005 0.01427 0.01655 Eigenvalues --- 0.01740 0.01816 0.01935 0.02063 0.02102 Eigenvalues --- 0.02149 0.02157 0.02184 0.02193 0.02202 Eigenvalues --- 0.02207 0.02211 0.02227 0.02234 0.02246 Eigenvalues --- 0.02267 0.02269 0.02284 0.02354 0.02412 Eigenvalues --- 0.02487 0.02834 0.02993 0.03590 0.04506 Eigenvalues --- 0.04901 0.05073 0.05232 0.05501 0.05562 Eigenvalues --- 0.05661 0.05940 0.06717 0.06948 0.07641 Eigenvalues --- 0.08387 0.08522 0.08867 0.09431 0.12638 Eigenvalues --- 0.14528 0.15526 0.15906 0.15962 0.15979 Eigenvalues --- 0.15991 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16026 0.16058 0.16403 0.17714 0.17926 Eigenvalues --- 0.19000 0.19894 0.21579 0.21983 0.22065 Eigenvalues --- 0.22779 0.22967 0.23088 0.23586 0.23916 Eigenvalues --- 0.24596 0.24620 0.24846 0.24955 0.25116 Eigenvalues --- 0.25144 0.25417 0.25913 0.26495 0.27809 Eigenvalues --- 0.29300 0.30133 0.30346 0.30573 0.31250 Eigenvalues --- 0.33255 0.34018 0.34511 0.34573 0.34678 Eigenvalues --- 0.34744 0.34811 0.34965 0.35398 0.35486 Eigenvalues --- 0.35495 0.35517 0.35542 0.35595 0.35614 Eigenvalues --- 0.35801 0.35874 0.36103 0.36718 0.37829 Eigenvalues --- 0.38887 0.39453 0.40326 0.42344 0.42561 Eigenvalues --- 0.43375 0.43846 0.45821 0.45849 0.46562 Eigenvalues --- 0.46798 0.47013 0.47298 0.47604 0.47761 Eigenvalues --- 0.48117 0.49443 0.50206 0.51255 0.52386 Eigenvalues --- 0.53387 0.53735 0.54226 0.56064 0.60297 Eigenvalues --- 0.64852 0.68186 1.30330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.86845032D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04008929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.328182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947419 6.664831 2 9 0 -2.011688 10.803045 2.889750 3 9 0 2.350272 9.529781 -0.057523 4 8 0 1.107040 8.410708 4.442021 5 7 0 1.134203 11.170572 5.057570 6 7 0 2.182569 10.901284 5.861209 7 7 0 2.702028 12.555251 4.412901 8 7 0 -0.483029 7.355938 6.490641 9 7 0 3.712632 4.225070 12.039482 10 6 0 3.095496 11.755755 5.439676 11 6 0 1.462522 12.152726 4.199064 12 6 0 -0.086761 10.392908 5.137863 13 6 0 -0.045007 9.172797 4.182607 14 6 0 -1.330216 8.307876 4.366045 15 6 0 -1.303470 7.079283 3.446909 16 6 0 -1.463203 7.860779 5.798681 17 6 0 -2.194691 7.255945 8.035770 18 6 0 -0.875981 7.013168 7.769646 19 6 0 2.938059 4.698369 11.320586 20 6 0 0.107492 6.424505 8.696826 21 6 0 -0.142952 6.372178 10.074309 22 6 0 0.779631 5.803997 10.938437 23 6 0 1.975766 5.285848 10.427728 24 6 0 2.242380 5.340237 9.055385 25 6 0 1.310165 5.907507 8.199305 26 6 0 0.060982 9.664509 2.744027 27 6 0 1.175201 9.353321 1.965704 28 6 0 1.265695 9.842700 0.671719 29 6 0 0.286427 10.641186 0.103393 30 6 0 -0.830069 10.957683 0.870885 31 6 0 -0.920391 10.467505 2.162829 32 1 0 4.075838 11.808486 5.891490 33 1 0 0.775061 12.536828 3.457756 34 1 0 0.974045 7.975509 5.303728 35 1 0 -2.195507 8.928118 4.118687 36 1 0 -2.751205 7.051434 8.938323 37 1 0 -1.057018 6.792815 10.479341 38 1 0 0.584455 5.766617 12.004080 39 1 0 3.171357 4.937424 8.667956 40 1 0 1.505790 5.947133 7.134036 41 1 0 1.965576 8.736577 2.373486 42 1 0 0.399764 11.002864 -0.911430 43 1 0 -1.629395 11.578461 0.483734 44 1 0 -0.934992 11.038169 4.903593 45 1 0 -0.171389 10.052858 6.171523 46 1 0 -0.415497 6.478922 3.655518 47 1 0 -2.191296 6.465038 3.611134 48 1 0 -1.283008 7.385908 2.398733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828137 0.000000 3 F 8.713506 5.416115 0.000000 4 O 4.660587 4.226025 4.800400 0.000000 5 N 5.455218 3.838118 5.507739 2.827806 0.000000 6 N 5.987355 5.141109 6.077872 3.061670 1.348117 7 N 7.641747 5.254459 5.409426 4.440954 2.188837 8 N 2.555513 5.213997 7.458662 2.799590 4.384127 9 N 9.343841 12.639430 13.279062 9.057046 10.180147 10 C 7.260185 5.787323 5.977416 4.017289 2.082093 11 C 6.584087 3.950452 5.078038 3.766709 1.345159 12 C 4.072472 2.987904 5.803116 2.416294 1.449815 13 C 4.022176 2.863044 4.882980 1.405450 2.479355 14 C 2.842615 2.978207 5.882771 2.440608 3.840130 15 C 3.723286 3.831241 5.624571 2.928054 5.027437 16 C 1.734138 4.173685 7.184934 2.957888 4.272060 17 C 1.716966 6.252755 9.556589 5.014971 5.939320 18 C 2.539539 6.282228 8.832135 4.118079 5.355390 19 C 8.188733 11.525887 12.375354 8.027997 9.185242 20 C 3.984525 7.575267 9.555701 4.800778 6.068235 21 C 4.696682 8.645383 10.901405 6.118885 7.058568 22 C 6.071702 9.877414 11.715780 7.007536 7.969344 23 C 6.755381 10.156789 11.317760 6.807945 8.011042 24 C 6.293532 9.271161 10.030404 5.656847 7.155654 25 C 4.977564 7.949364 9.076227 4.519343 6.131991 26 C 5.240783 2.369274 3.620454 2.355724 2.961842 27 C 6.417428 3.621024 2.346354 2.650530 3.586602 28 C 7.575729 4.072242 1.343882 4.036205 4.584345 29 C 7.801787 3.615427 2.349590 4.946932 5.053993 30 C 6.868847 2.344344 3.607688 4.795048 4.629473 31 C 5.548988 1.353488 4.062822 3.679077 3.618727 32 H 8.065464 6.861438 6.600063 4.739158 3.123391 33 H 6.732117 3.330856 4.886799 4.254863 2.134255 34 H 4.165817 4.768318 5.749154 0.974487 3.208531 35 H 2.834383 2.249317 6.202163 3.358433 4.122750 36 H 2.452842 7.155887 10.634496 6.078685 6.864688 37 H 4.417750 8.636853 11.407282 6.614375 7.304916 38 H 6.771130 10.732035 12.757812 8.028016 8.818103 39 H 7.120633 9.729190 9.894337 5.846677 7.485788 40 H 4.918510 7.346189 8.078801 3.670851 5.633303 41 H 6.582527 4.511701 2.585917 2.263208 3.717501 42 H 8.834247 4.505995 2.589134 5.989904 6.016351 43 H 7.291710 2.556625 4.508636 5.761144 5.359462 44 H 4.094835 2.295675 6.138474 3.359539 2.079137 45 H 3.531224 3.836602 6.740429 2.705959 2.048108 46 H 4.207425 4.672501 5.544717 2.582344 5.136039 47 H 3.481107 4.401245 6.593749 3.918548 5.940805 48 H 4.619241 3.528299 4.881609 3.307199 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480076 6.441619 0.000000 9 N 9.224098 11.339222 7.628600 0.000000 10 C 1.319563 1.359513 5.767908 10.032423 0.000000 11 C 2.201658 1.320655 5.660889 11.374659 2.088853 12 C 2.435474 3.602588 3.348167 10.005496 3.474939 13 C 3.281382 4.363512 2.969826 10.016504 4.256131 14 C 4.615294 5.856738 2.477463 10.048943 5.712047 15 C 5.708678 6.852983 3.164486 10.350851 6.722455 16 C 4.747656 6.427099 1.301697 8.885677 6.006784 17 C 6.097345 8.073765 2.308074 7.753217 7.414450 18 C 5.302292 7.401659 1.381215 6.860055 6.610107 19 C 8.297694 10.464340 6.488057 1.157923 9.187850 20 C 5.691065 7.916418 2.466482 5.385898 6.925274 21 C 6.608409 8.853013 3.731771 4.830890 7.807066 22 C 7.329994 9.584240 4.877060 3.508248 8.427516 23 C 7.240786 9.463076 5.082480 2.596094 8.245857 24 C 6.413391 8.591877 4.250743 3.508571 7.413503 25 C 5.582615 7.776030 2.869326 4.832121 6.708574 26 C 3.968320 4.256367 4.434249 11.372225 4.565973 27 C 4.311141 4.309563 5.216735 11.585271 4.639795 28 C 5.375133 4.839155 6.565202 12.913996 5.453564 29 C 6.067573 5.298173 7.223701 13.977684 6.132622 30 C 5.829451 5.251077 6.683911 13.809481 6.076251 31 C 4.847116 4.747992 5.348186 12.569056 5.340848 32 H 2.099620 2.152030 6.400582 9.769234 1.080735 33 H 3.229964 2.150778 6.133743 12.302872 3.150000 34 H 3.214261 4.975292 1.978812 8.181444 4.336968 35 H 5.108552 6.101516 3.321219 10.943663 6.142902 36 H 6.973672 8.972692 3.350894 7.706276 8.279799 37 H 6.978652 9.172665 4.068942 5.637102 8.201973 38 H 8.164168 10.401714 5.836392 3.487565 9.233986 39 H 6.665070 8.738252 4.893307 3.488211 7.544348 40 H 5.159625 7.245880 2.520732 5.647924 6.256045 41 H 4.110627 4.391338 4.985258 10.809134 4.449008 42 H 7.004095 6.004900 8.298798 14.987985 6.940487 43 H 6.626226 5.929056 7.431473 14.701868 6.849627 44 H 3.264192 3.971175 4.035074 10.905945 4.128819 45 H 2.521357 4.196576 2.733557 9.136831 3.756061 46 H 5.583216 6.871271 2.968441 9.613124 6.584471 47 H 6.623730 7.853543 3.464598 10.531422 7.699702 48 H 6.029662 6.830775 4.169481 11.308906 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550138 0.000000 14 C 4.755011 2.547399 1.559968 0.000000 15 C 5.827201 3.914054 2.551035 1.534591 0.000000 16 C 5.435020 2.956848 2.518803 1.506661 2.483361 17 C 7.216230 4.762538 4.810648 3.914175 4.677941 18 C 6.680771 4.355661 4.268649 3.669755 4.344327 19 C 10.414448 8.933273 8.936998 8.922576 9.254950 20 C 7.408002 5.334058 5.287206 4.936574 5.475507 21 C 8.397070 6.366940 6.524203 6.143355 6.765297 22 C 9.283956 7.446838 7.594082 7.342834 7.879636 23 C 9.285132 7.636671 7.628463 7.536988 7.918436 24 C 8.402502 6.804510 6.607922 6.600019 6.859471 25 C 7.418079 5.607375 5.350933 5.237106 5.548822 26 C 3.205101 2.506560 1.523983 2.531170 3.006520 27 C 3.592647 3.568737 2.536957 3.623769 3.675462 28 C 4.221033 4.698756 3.806972 4.768907 4.683883 29 C 4.521335 5.054385 4.348103 5.121335 5.137511 30 C 4.214365 4.367903 3.843129 4.414495 4.679957 31 C 3.558721 3.090523 2.553834 3.112252 3.643578 32 H 3.132448 4.460835 5.181555 6.618661 7.568242 33 H 1.081515 2.856902 3.537601 4.810531 5.839966 34 H 4.348337 2.645116 1.931031 2.509848 3.072144 35 H 4.877061 2.762451 2.165317 1.092984 2.159909 36 H 8.138750 5.719109 5.868605 4.950110 5.679115 37 H 8.632416 6.514096 6.807154 6.304160 7.042578 38 H 10.122829 8.306505 8.554164 8.274270 8.860730 39 H 8.657465 7.269057 6.957136 7.080293 7.202150 40 H 6.864788 5.126971 4.639053 4.612788 4.771647 41 H 3.905876 3.820641 2.739644 3.875089 3.819099 42 H 5.344977 6.099401 5.431038 6.173129 6.106604 43 H 4.867588 5.044421 4.688194 5.085132 5.397151 44 H 2.736178 1.091211 2.188951 2.810633 4.234441 45 H 3.312054 1.091443 2.178593 2.765428 4.188947 46 H 6.001204 4.198178 2.769846 2.164864 1.091992 47 H 6.785708 4.710428 3.502155 2.169655 1.092017 48 H 5.788063 4.239798 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401043 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539910 4.939347 3.765103 2.455015 2.421146 25 C 4.155700 3.758862 2.487233 3.722156 1.400442 26 C 3.861021 6.236327 5.758849 10.319761 6.777581 27 C 4.886774 7.252645 6.585544 10.596700 7.417949 28 C 6.136826 8.537846 7.935590 11.944007 8.799309 29 C 6.574813 8.974320 8.560674 12.968178 9.573897 30 C 5.854472 8.179281 7.946962 12.750453 9.092529 31 C 4.506560 6.813912 6.585652 11.490652 7.752129 32 H 6.802499 8.040094 7.144442 9.017949 7.252927 33 H 5.688162 7.593772 7.199246 11.311238 8.077995 34 H 2.489643 4.245317 3.229465 7.127382 3.830097 35 H 2.120816 4.259074 4.328705 9.803654 5.703616 36 H 3.488745 1.079877 2.209918 6.601500 2.936580 37 H 4.818103 2.734927 2.724661 4.588577 2.160809 38 H 6.861880 5.068454 4.649429 2.673531 3.405619 39 H 6.185297 5.879597 4.636445 2.673578 3.405806 40 H 3.776260 4.027365 2.685751 4.597608 2.150682 41 H 4.924988 7.180637 6.337438 9.864251 6.984467 42 H 7.639956 10.041065 9.638790 13.993277 10.647318 43 H 6.488254 8.719918 8.630993 13.624781 9.850631 44 H 3.343052 5.069773 4.941495 9.816893 6.063109 45 H 2.571576 3.923250 3.505732 8.053079 4.429433 46 H 2.756876 4.791232 4.174148 8.553945 5.068655 47 H 2.695101 4.494769 4.395875 9.426932 5.581248 48 H 3.437676 5.711763 5.399195 10.229356 6.521024 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429113 1.399059 0.000000 25 C 2.417252 2.791957 2.407354 1.386972 0.000000 26 C 8.038287 9.086713 9.048664 7.955568 6.740592 27 C 8.739234 9.657334 9.422902 8.216282 7.123877 28 C 10.121142 11.043227 10.791145 9.566188 8.494249 29 C 10.854859 11.876019 11.752677 10.586028 9.433958 30 C 10.305436 11.423975 11.461923 10.391424 9.153722 31 C 8.942462 10.082147 10.175748 9.154197 7.887205 32 H 8.052802 8.508264 8.217820 7.430347 6.913503 33 H 9.089799 10.064374 10.129112 9.234577 8.168019 34 H 5.155269 6.041788 5.873083 4.756918 3.574070 35 H 6.798180 8.069732 8.394620 7.545775 6.169706 36 H 2.924865 4.245392 5.261166 5.279942 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875693 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327001 9.130436 8.762331 7.500635 6.509483 42 H 11.934163 12.945727 12.796271 11.610253 10.478406 43 H 11.013357 12.183951 12.307607 11.286244 10.016525 44 H 7.009644 8.170425 8.489864 7.733014 6.498165 45 H 5.364696 6.456062 6.741657 6.029241 4.846735 46 H 6.425462 7.411124 7.280412 6.125315 4.893918 47 H 6.780632 7.934277 8.075943 7.110733 5.798481 48 H 7.825717 8.926559 8.915975 7.805392 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533736 5.463820 6.245576 7.016003 7.070945 33 H 3.044591 3.538509 3.906539 3.883809 3.429583 34 H 3.199761 3.616798 5.002696 5.884058 5.638997 35 H 2.742936 4.022163 4.969704 5.021671 4.065928 36 H 7.287376 8.326629 9.605383 10.008472 9.166957 37 H 8.326561 9.166297 10.530253 11.147874 10.474734 38 H 10.060624 10.676254 12.062377 12.863771 12.365115 39 H 8.192234 8.270729 9.572517 10.686789 10.632462 40 H 5.931149 6.198633 7.549478 8.541131 8.353975 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746385 3.990341 4.917410 4.969042 4.034876 45 H 3.457244 4.471193 5.688340 6.113749 5.417502 46 H 3.347508 3.694314 4.800465 5.516768 5.290118 47 H 4.007648 4.731059 5.656814 5.990289 5.435601 48 H 2.667875 3.178210 3.938818 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376790 0.000000 33 H 2.972119 4.165174 0.000000 34 H 4.434431 4.965713 4.924717 0.000000 35 H 2.796607 7.125245 4.720581 3.515373 0.000000 36 H 7.805687 8.861222 8.518258 5.285990 5.201888 37 H 9.093205 8.517720 9.254882 5.684272 6.805409 38 H 11.009683 9.276729 10.904666 7.065812 8.938831 39 H 9.467887 7.465812 9.520471 5.037477 8.088555 40 H 7.143740 6.519550 7.581100 2.783359 5.628339 41 H 3.371838 5.125055 4.127333 3.185698 4.516306 42 H 3.388286 7.774462 4.645823 6.937064 6.028438 43 H 2.134542 7.864250 3.942675 6.556791 4.534058 44 H 2.799582 5.165051 2.694569 3.631036 2.580173 45 H 4.099093 4.604301 3.798737 2.525959 3.094548 46 H 4.288570 7.319557 6.176954 2.624347 3.062927 47 H 4.442131 8.545726 6.759395 3.894326 2.514834 48 H 3.111813 7.776617 5.647048 3.725709 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294352 4.960116 4.302249 0.000000 40 H 4.753623 4.298165 4.959715 2.479221 0.000000 41 H 8.257409 8.866745 10.172339 7.450357 5.536717 42 H 11.070684 12.230960 13.937818 11.672015 9.566255 43 H 9.655699 11.096945 13.091869 11.581541 9.261089 44 H 5.955816 7.009057 8.973009 8.261455 6.070498 45 H 4.828994 5.474442 7.277492 6.601045 4.538319 46 H 5.804424 6.861096 8.438351 6.353446 4.009269 47 H 5.388534 6.968951 8.867588 7.527489 5.132982 48 H 6.710716 8.105495 9.918276 8.070910 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966348 4.506580 0.000000 45 H 4.552395 7.169166 6.066646 1.778081 0.000000 46 H 3.522800 6.479793 6.126913 4.755450 4.377544 47 H 4.896043 6.910791 6.020254 4.915514 4.848511 48 H 3.518272 5.183751 4.622197 4.442347 4.752079 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934529603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000057 0.000026 -0.000023 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.70D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000126 -0.000003060 -0.000001338 2 9 -0.000000800 -0.000001358 -0.000000187 3 9 0.000001265 0.000002852 0.000000722 4 8 0.000000721 0.000000568 0.000000286 5 7 -0.000001945 0.000001253 0.000000906 6 7 -0.000001715 0.000000721 0.000000690 7 7 -0.000002569 0.000001674 0.000001427 8 7 0.000000280 -0.000000798 -0.000000455 9 7 0.000001109 0.000001378 0.000000012 10 6 -0.000003028 0.000003004 0.000002184 11 6 -0.000002960 0.000001112 0.000001574 12 6 -0.000001446 -0.000000790 0.000000117 13 6 -0.000000589 0.000000433 -0.000000108 14 6 0.000000879 -0.000000955 -0.000000598 15 6 0.000001833 -0.000000746 -0.000000704 16 6 0.000000619 -0.000001746 -0.000000714 17 6 0.000000085 -0.000002700 -0.000001166 18 6 0.000000539 -0.000001550 -0.000000667 19 6 0.000001423 0.000000587 0.000000237 20 6 0.000000719 -0.000000955 -0.000000542 21 6 0.000000239 -0.000001522 -0.000000877 22 6 0.000000535 -0.000000953 -0.000000625 23 6 0.000000824 0.000000263 -0.000000283 24 6 0.000001294 0.000000752 0.000000139 25 6 0.000001008 0.000000281 -0.000000195 26 6 -0.000000152 0.000000431 0.000000120 27 6 0.000000757 0.000001407 0.000000341 28 6 0.000000053 0.000001941 0.000001058 29 6 0.000000308 0.000001210 0.000000206 30 6 -0.000000329 0.000000061 0.000000210 31 6 -0.000000682 -0.000000238 0.000000237 32 1 -0.000002787 0.000002942 0.000001968 33 1 -0.000002522 0.000000904 0.000001034 34 1 0.000000503 0.000000557 0.000000151 35 1 0.000000064 -0.000001621 -0.000000799 36 1 0.000000054 -0.000003287 -0.000001386 37 1 -0.000000305 -0.000002292 -0.000000863 38 1 0.000000074 -0.000001324 -0.000000546 39 1 0.000001827 0.000001600 0.000000172 40 1 0.000001532 0.000000585 -0.000000229 41 1 0.000000818 0.000002085 0.000000543 42 1 0.000000099 0.000001516 0.000000638 43 1 -0.000000827 -0.000000447 0.000000052 44 1 -0.000001994 -0.000000777 -0.000000080 45 1 -0.000001425 -0.000000506 0.000000241 46 1 0.000002278 -0.000000184 -0.000000743 47 1 0.000002232 -0.000001677 -0.000001332 48 1 0.000001980 -0.000000629 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000114 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 46 DE= 3.87D-11 DEPred=-2.33D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00102 0.00210 0.00257 0.00275 0.00414 Eigenvalues --- 0.00727 0.00933 0.01013 0.01481 0.01654 Eigenvalues --- 0.01757 0.01820 0.01930 0.02056 0.02103 Eigenvalues --- 0.02149 0.02158 0.02186 0.02192 0.02202 Eigenvalues --- 0.02207 0.02211 0.02228 0.02234 0.02248 Eigenvalues --- 0.02263 0.02269 0.02283 0.02357 0.02451 Eigenvalues --- 0.02486 0.02798 0.02960 0.03607 0.04505 Eigenvalues --- 0.04868 0.04978 0.05200 0.05475 0.05573 Eigenvalues --- 0.05662 0.05980 0.06662 0.06794 0.07131 Eigenvalues --- 0.08004 0.08484 0.08865 0.09417 0.12588 Eigenvalues --- 0.14566 0.15489 0.15900 0.15961 0.15978 Eigenvalues --- 0.15992 0.16000 0.16002 0.16009 0.16016 Eigenvalues --- 0.16041 0.16060 0.16395 0.17600 0.17900 Eigenvalues --- 0.19017 0.19942 0.21689 0.21919 0.22027 Eigenvalues --- 0.22454 0.22936 0.23147 0.23608 0.24002 Eigenvalues --- 0.24565 0.24631 0.24852 0.24944 0.25106 Eigenvalues --- 0.25158 0.25451 0.25904 0.26394 0.27691 Eigenvalues --- 0.29316 0.30280 0.30357 0.30685 0.31195 Eigenvalues --- 0.33273 0.33921 0.34439 0.34573 0.34614 Eigenvalues --- 0.34704 0.34781 0.34960 0.35406 0.35485 Eigenvalues --- 0.35494 0.35520 0.35541 0.35584 0.35620 Eigenvalues --- 0.35807 0.35887 0.36116 0.36483 0.37563 Eigenvalues --- 0.38994 0.39549 0.40290 0.42327 0.42564 Eigenvalues --- 0.43295 0.43878 0.45721 0.45827 0.46646 Eigenvalues --- 0.46881 0.47047 0.47316 0.47581 0.47766 Eigenvalues --- 0.48132 0.49396 0.49943 0.50641 0.52320 Eigenvalues --- 0.53357 0.53625 0.54244 0.56097 0.60301 Eigenvalues --- 0.64896 0.68441 1.30515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.94707450D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32092 0.67908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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-3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.015352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947379 6.664814 2 9 0 -2.011674 10.803064 2.889772 3 9 0 2.350254 9.529776 -0.057537 4 8 0 1.107035 8.410679 4.442006 5 7 0 1.134226 11.170548 5.057568 6 7 0 2.182608 10.901235 5.861176 7 7 0 2.702041 12.555240 4.412903 8 7 0 -0.483034 7.355938 6.490641 9 7 0 3.712645 4.225138 12.039508 10 6 0 3.095528 11.755717 5.439649 11 6 0 1.462528 12.152725 4.199082 12 6 0 -0.086741 10.392889 5.137868 13 6 0 -0.045005 9.172785 4.182604 14 6 0 -1.330222 8.307878 4.366043 15 6 0 -1.303496 7.079290 3.446898 16 6 0 -1.463210 7.860770 5.798676 17 6 0 -2.194706 7.255906 8.035755 18 6 0 -0.875990 7.013153 7.769640 19 6 0 2.938068 4.698421 11.320606 20 6 0 0.107486 6.424504 8.696826 21 6 0 -0.142978 6.372147 10.074304 22 6 0 0.779610 5.803983 10.938438 23 6 0 1.975770 5.285881 10.427741 24 6 0 2.242403 5.340300 9.055404 25 6 0 1.310184 5.907552 8.199317 26 6 0 0.060981 9.664506 2.744028 27 6 0 1.175193 9.353312 1.965696 28 6 0 1.265685 9.842701 0.671715 29 6 0 0.286423 10.641203 0.103400 30 6 0 -0.830065 10.957706 0.870901 31 6 0 -0.920386 10.467518 2.162842 32 1 0 4.075880 11.808433 5.891443 33 1 0 0.775053 12.536850 3.457799 34 1 0 0.974045 7.975489 5.303718 35 1 0 -2.195507 8.928131 4.118694 36 1 0 -2.751224 7.051383 8.938302 37 1 0 -1.057064 6.792748 10.479328 38 1 0 0.584418 5.766581 12.004077 39 1 0 3.171400 4.937522 8.667982 40 1 0 1.505825 5.947201 7.134052 41 1 0 1.965564 8.736556 2.373468 42 1 0 0.399758 11.002888 -0.911420 43 1 0 -1.629387 11.578496 0.483760 44 1 0 -0.934970 11.038158 4.903607 45 1 0 -0.171363 10.052835 6.171526 46 1 0 -0.415531 6.478916 3.655499 47 1 0 -2.191330 6.465056 3.611121 48 1 0 -1.283033 7.385923 2.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828148 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660596 4.226025 4.800401 0.000000 5 N 5.455252 3.838108 5.507736 2.827814 0.000000 6 N 5.987399 5.141097 6.077842 3.061661 1.348118 7 N 7.641780 5.254442 5.409438 4.440977 2.188837 8 N 2.555512 5.213989 7.458668 2.799590 4.384117 9 N 9.343842 12.639407 13.279073 9.057041 10.180100 10 C 7.260227 5.787307 5.977398 4.017296 2.082093 11 C 6.584114 3.950438 5.078063 3.766735 1.345158 12 C 4.072501 2.987900 5.803114 2.416295 1.449815 13 C 4.022189 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840130 15 C 3.723265 3.831240 5.624573 2.928053 5.027438 16 C 1.734138 4.173684 7.184936 2.957890 4.272066 17 C 1.716966 6.252757 9.556595 5.014980 5.939344 18 C 2.539539 6.282223 8.832142 4.118084 5.355393 19 C 8.188735 11.525865 12.375364 8.027993 9.185201 20 C 3.984525 7.575256 9.555709 4.800779 6.068223 21 C 4.696681 8.645378 10.901423 6.118899 7.058580 22 C 6.071701 9.877404 11.715797 7.007546 7.969342 23 C 6.755382 10.156771 11.317770 6.807943 8.011009 24 C 6.293535 9.271137 10.030405 5.656830 7.155595 25 C 4.977566 7.949343 9.076226 4.519325 6.131939 26 C 5.240791 2.369273 3.620454 2.355725 2.961838 27 C 6.417434 3.621024 2.346354 2.650531 3.586600 28 C 7.575733 4.072242 1.343883 4.036205 4.584339 29 C 7.801791 3.615427 2.349589 4.946933 5.053984 30 C 6.868853 2.344345 3.607687 4.795049 4.629462 31 C 5.548996 1.353488 4.062822 3.679078 3.618718 32 H 8.065510 6.861421 6.600032 4.739160 3.123391 33 H 6.732135 3.330843 4.886853 4.254898 2.134255 34 H 4.165829 4.768315 5.749157 0.974487 3.208527 35 H 2.834384 2.249315 6.202162 3.358433 4.122747 36 H 2.452841 7.155891 10.634502 6.078695 6.864718 37 H 4.417747 8.636856 11.407307 6.614400 7.304955 38 H 6.771128 10.732028 12.757834 8.028032 8.818114 39 H 7.120636 9.729160 9.894329 5.846648 7.485705 40 H 4.918515 7.346164 8.078790 3.670813 5.633225 41 H 6.582533 4.511701 2.585917 2.263209 3.717503 42 H 8.834250 4.505995 2.589134 5.989905 6.016342 43 H 7.291715 2.556625 4.508636 5.761144 5.359449 44 H 4.094862 2.295668 6.138473 3.359539 2.079135 45 H 3.531263 3.836600 6.740428 2.705960 2.048109 46 H 4.207403 4.672502 5.544723 2.582345 5.136045 47 H 3.481075 4.401242 6.593750 3.918549 5.940807 48 H 4.619224 3.528300 4.881608 3.307197 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480067 6.441618 0.000000 9 N 9.224048 11.339180 7.628601 0.000000 10 C 1.319563 1.359513 5.767906 10.032377 0.000000 11 C 2.201658 1.320655 5.660885 11.374617 2.088853 12 C 2.435475 3.602588 3.348151 10.005454 3.474940 13 C 3.281373 4.363520 2.969821 10.016491 4.256131 14 C 4.615290 5.856742 2.477465 10.048947 5.712047 15 C 5.708670 6.852993 3.164501 10.350884 6.722457 16 C 4.747665 6.427109 1.301697 8.885678 6.006796 17 C 6.097384 8.073792 2.308074 7.753218 7.414488 18 C 5.302305 7.401670 1.381215 6.860056 6.610122 19 C 8.297649 10.464304 6.488058 1.157923 9.187811 20 C 5.691060 7.916416 2.466482 5.385899 6.925274 21 C 6.608437 8.853035 3.731772 4.830890 7.807098 22 C 7.330004 9.584248 4.877062 3.508247 8.427532 23 C 7.240752 9.463050 5.082480 2.596094 8.245828 24 C 6.413319 8.591824 4.250743 3.508571 7.413439 25 C 5.582552 7.775985 2.869325 4.832122 6.708521 26 C 3.968301 4.256370 4.434247 11.372217 4.565962 27 C 4.311115 4.309574 5.216737 11.585271 4.639783 28 C 5.375105 4.839161 6.565205 12.913998 5.453545 29 C 6.067547 5.298167 7.223702 13.977680 6.132599 30 C 5.829428 5.251063 6.683909 13.809469 6.076229 31 C 4.847098 4.747983 5.348182 12.569042 5.340832 32 H 2.099620 2.152030 6.400582 9.769186 1.080735 33 H 3.229964 2.150778 6.133740 12.302834 3.150000 34 H 3.214245 4.975303 1.978815 8.181438 4.336967 35 H 5.108549 6.101512 3.321218 10.943660 6.142899 36 H 6.973720 8.972725 3.350893 7.706279 8.279846 37 H 6.978715 9.172715 4.068945 5.637101 8.202039 38 H 8.164197 10.401737 5.836393 3.487564 9.234021 39 H 6.664963 8.738170 4.893305 3.488212 7.544247 40 H 5.159525 7.245810 2.520730 5.647925 6.255958 41 H 4.110602 4.391359 4.985263 10.809140 4.449001 42 H 7.004067 6.004891 8.298800 14.987984 6.940461 43 H 6.626205 5.929036 7.431470 14.701853 6.849603 44 H 3.264197 3.971168 4.035055 10.905899 4.128818 45 H 2.521365 4.196575 2.733537 9.136781 3.756065 46 H 5.583210 6.871290 2.968460 9.613165 6.584478 47 H 6.623727 7.853551 3.464618 10.531469 7.699705 48 H 6.029648 6.830781 4.169494 11.308937 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550137 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827213 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956850 2.518805 1.506662 2.483360 17 C 7.216249 4.762555 4.810656 3.914175 4.677933 18 C 6.680774 4.355658 4.268650 3.669757 4.344334 19 C 10.414411 8.933235 8.936987 8.922579 9.254981 20 C 7.407993 5.334040 5.287202 4.936576 5.475524 21 C 8.397081 6.366941 6.524209 6.143358 6.765306 22 C 9.283955 7.446827 7.594084 7.342837 7.879652 23 C 9.285103 7.636638 7.628453 7.536991 7.918464 24 C 8.402452 6.804459 6.607901 6.600021 6.859506 25 C 7.418037 5.607327 5.350913 5.237108 5.548854 26 C 3.205113 2.506558 1.523983 2.531170 3.006520 27 C 3.592671 3.568736 2.536958 3.623769 3.675463 28 C 4.221051 4.698754 3.806972 4.768907 4.683884 29 C 4.521342 5.054382 4.348103 5.121335 5.137513 30 C 4.214361 4.367900 3.843128 4.414494 4.679957 31 C 3.558719 3.090520 2.553833 3.112251 3.643577 32 H 3.132447 4.460836 5.181551 6.618661 7.568241 33 H 1.081515 2.856902 3.537622 4.810540 5.839986 34 H 4.348348 2.645108 1.931030 2.509853 3.072156 35 H 4.877057 2.762449 2.165317 1.092984 2.159909 36 H 8.138772 5.719129 5.868615 4.950110 5.679104 37 H 8.632450 6.514119 6.807171 6.304164 7.042578 38 H 10.122838 8.306504 8.554171 8.274274 8.860742 39 H 8.657393 7.268990 6.957107 7.080295 7.202193 40 H 6.864725 5.126906 4.639021 4.612790 4.771689 41 H 3.905908 3.820641 2.739645 3.875090 3.819101 42 H 5.344983 6.099399 5.431038 6.173130 6.106605 43 H 4.867576 5.044417 4.688193 5.085132 5.397151 44 H 2.736167 1.091211 2.188949 2.810628 4.234436 45 H 3.312050 1.091443 2.178593 2.765429 4.188949 46 H 6.001224 4.198179 2.769848 2.164863 1.091992 47 H 6.785716 4.710426 3.502155 2.169655 1.092017 48 H 5.788073 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401043 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789806 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155700 3.758865 2.487234 3.722156 1.400442 26 C 3.861023 6.236333 5.758851 10.319753 6.777579 27 C 4.886777 7.252651 6.585550 10.596701 7.417953 28 C 6.136827 8.537851 7.935594 11.944009 8.799313 29 C 6.574815 8.974324 8.560677 12.968176 9.573899 30 C 5.854473 8.179284 7.946962 12.750443 9.092525 31 C 4.506560 6.813916 6.585651 11.490639 7.752124 32 H 6.802512 8.040138 7.144463 9.017910 7.252932 33 H 5.688168 7.593781 7.199246 11.311203 8.077984 34 H 2.489649 4.245328 3.229472 7.127377 3.830099 35 H 2.120816 4.259073 4.328704 9.803651 5.703614 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734921 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673531 3.405619 39 H 6.185297 5.879601 4.636445 2.673579 3.405806 40 H 3.776260 4.027370 2.685753 4.597609 2.150682 41 H 4.924991 7.180645 6.337446 9.864257 6.984475 42 H 7.639957 10.041069 9.638793 13.993276 10.647320 43 H 6.488254 8.719919 8.630991 13.624768 9.850625 44 H 3.343050 5.069784 4.941486 9.816851 6.063087 45 H 2.571582 3.923273 3.505728 8.053032 4.429411 46 H 2.756874 4.791223 4.174157 8.553984 5.068676 47 H 2.695101 4.494757 4.395885 9.426976 5.581271 48 H 3.437675 5.711757 5.399201 10.229385 6.521039 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086717 9.048658 7.955553 6.740578 27 C 8.739248 9.657345 9.422904 8.216274 7.123869 28 C 10.121154 11.043239 10.791148 9.566182 8.494243 29 C 10.854868 11.876025 11.752675 10.586019 9.433950 30 C 10.305438 11.423975 11.461915 10.391409 9.153709 31 C 8.942464 10.082144 10.175737 9.154180 7.887190 32 H 8.052844 8.508289 8.217794 7.430278 6.913447 33 H 9.089801 10.064367 10.129085 9.234534 8.167983 34 H 5.155283 6.041797 5.873079 4.756900 3.574052 35 H 6.798178 8.069729 8.394618 7.545773 6.169704 36 H 2.924860 4.245390 5.261169 5.279946 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130453 8.762338 7.500631 6.509478 42 H 11.934172 12.945734 12.796271 11.610247 10.478399 43 H 11.013356 12.183947 12.307596 11.286227 10.016511 44 H 7.009638 8.170407 8.489826 7.732962 6.498118 45 H 5.364694 6.456047 6.741616 6.029179 4.846678 46 H 6.425476 7.411146 7.280447 6.125359 4.893958 47 H 6.780642 7.934297 8.075982 7.110786 5.798530 48 H 7.825726 8.926575 8.916001 7.805424 6.523590 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533720 5.463798 6.245547 7.015971 7.070917 33 H 3.044623 3.538558 3.906587 3.883842 3.429598 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021670 4.065927 36 H 7.287383 8.326636 9.605389 10.008477 9.166961 37 H 8.326577 9.166318 10.530273 11.147890 10.474744 38 H 10.060632 10.676271 12.062393 12.863781 12.365118 39 H 8.192211 8.270712 9.572504 10.686774 10.632441 40 H 5.931125 6.198614 7.549463 8.541116 8.353957 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917409 4.969040 4.034872 45 H 3.457243 4.471192 5.688338 6.113747 5.417500 46 H 3.347510 3.694319 4.800470 5.516773 5.290121 47 H 4.007647 4.731059 5.656814 5.990289 5.435600 48 H 2.667873 3.178208 3.938818 4.281186 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376770 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965708 4.924736 0.000000 35 H 2.796605 7.125242 4.720578 3.515376 0.000000 36 H 7.805691 8.861277 8.518269 5.286001 5.201888 37 H 9.093215 8.517799 9.254903 5.684296 6.805408 38 H 11.009685 9.276777 10.904667 7.065826 8.938828 39 H 9.467862 7.465700 9.520413 5.037449 8.088552 40 H 7.143717 6.519456 7.581051 2.783319 5.628338 41 H 3.371838 5.125038 4.127386 3.185702 4.516306 42 H 3.388287 7.774427 4.645854 6.937067 6.028438 43 H 2.134542 7.864221 3.942675 6.556791 4.534057 44 H 2.799578 5.165051 2.694553 3.631028 2.580166 45 H 4.099091 4.604308 3.798730 2.525948 3.094549 46 H 4.288572 7.319561 6.176984 2.624362 3.062927 47 H 4.442129 8.545727 6.759409 3.894340 2.514833 48 H 3.111813 7.776608 5.647070 3.725718 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866771 10.172362 7.450343 5.536698 42 H 11.070687 12.230975 13.937829 11.672001 9.566241 43 H 9.655701 11.096951 13.091868 11.581519 9.261070 44 H 5.955831 7.009071 8.973001 8.261389 6.070437 45 H 4.829021 5.474467 7.277488 6.600968 4.538242 46 H 5.804411 6.861100 8.438369 6.353499 4.009321 47 H 5.388517 6.968945 8.867601 7.527554 5.133047 48 H 6.710707 8.105496 9.918288 8.070950 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966346 4.506576 0.000000 45 H 4.552394 7.169164 6.066643 1.778082 0.000000 46 H 3.522805 6.479797 6.126916 4.755447 4.377546 47 H 4.896045 6.910791 6.020252 4.915508 4.848514 48 H 3.518271 5.183752 4.622198 4.442342 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935653465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000020 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2215 1095. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000051 -0.000003002 -0.000001268 2 9 -0.000001005 -0.000001295 -0.000000242 3 9 0.000001073 0.000002893 0.000000896 4 8 0.000000388 0.000000876 0.000000229 5 7 -0.000002111 0.000000752 0.000000900 6 7 -0.000002050 0.000001476 0.000001195 7 7 -0.000002844 0.000002150 0.000001676 8 7 0.000000629 -0.000000850 -0.000000511 9 7 0.000001301 0.000001217 0.000000166 10 6 -0.000002602 0.000002225 0.000001712 11 6 -0.000002592 0.000001160 0.000001177 12 6 -0.000001446 -0.000000263 0.000000282 13 6 -0.000000047 -0.000000019 -0.000000027 14 6 0.000000537 -0.000001124 -0.000000611 15 6 0.000001893 -0.000000875 -0.000000898 16 6 0.000000461 -0.000001496 -0.000000777 17 6 0.000000195 -0.000002677 -0.000001149 18 6 0.000000430 -0.000001506 -0.000000737 19 6 0.000001134 0.000000774 -0.000000024 20 6 0.000000622 -0.000000941 -0.000000553 21 6 0.000000198 -0.000001425 -0.000000693 22 6 0.000000429 -0.000000934 -0.000000447 23 6 0.000000885 0.000000234 -0.000000152 24 6 0.000001407 0.000000718 -0.000000125 25 6 0.000001167 0.000000160 -0.000000263 26 6 -0.000000012 0.000000406 0.000000196 27 6 0.000000465 0.000001517 0.000000510 28 6 0.000000484 0.000001895 0.000000614 29 6 0.000000105 0.000001162 0.000000480 30 6 -0.000000452 0.000000108 0.000000173 31 6 -0.000000380 -0.000000280 0.000000011 32 1 -0.000002823 0.000002953 0.000002021 33 1 -0.000002602 0.000000805 0.000001071 34 1 0.000000507 0.000000513 0.000000077 35 1 0.000000119 -0.000001741 -0.000000746 36 1 0.000000022 -0.000003315 -0.000001376 37 1 -0.000000287 -0.000002275 -0.000000871 38 1 0.000000044 -0.000001293 -0.000000569 39 1 0.000001829 0.000001564 0.000000137 40 1 0.000001525 0.000000567 -0.000000200 41 1 0.000000873 0.000002034 0.000000584 42 1 0.000000118 0.000001519 0.000000589 43 1 -0.000000808 -0.000000456 0.000000032 44 1 -0.000001829 -0.000000903 0.000000145 45 1 -0.000001493 -0.000000579 0.000000177 46 1 0.000002258 -0.000000187 -0.000000720 47 1 0.000002288 -0.000001631 -0.000001315 48 1 0.000001946 -0.000000611 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000026 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 47 DE= -1.23D-11 DEPred=-5.02D-11 R= 2.45D-01 Trust test= 2.45D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00129 0.00150 0.00260 0.00378 0.00505 Eigenvalues --- 0.00732 0.00932 0.01019 0.01467 0.01653 Eigenvalues --- 0.01739 0.01819 0.01934 0.02061 0.02102 Eigenvalues --- 0.02149 0.02157 0.02185 0.02192 0.02202 Eigenvalues --- 0.02208 0.02211 0.02226 0.02234 0.02247 Eigenvalues --- 0.02268 0.02269 0.02284 0.02359 0.02431 Eigenvalues --- 0.02488 0.02836 0.02980 0.03599 0.04510 Eigenvalues --- 0.04924 0.05085 0.05190 0.05502 0.05572 Eigenvalues --- 0.05661 0.05956 0.06736 0.06956 0.07718 Eigenvalues --- 0.08342 0.08530 0.08892 0.09395 0.12714 Eigenvalues --- 0.14528 0.15523 0.15906 0.15960 0.15977 Eigenvalues --- 0.15992 0.16000 0.16003 0.16009 0.16017 Eigenvalues --- 0.16032 0.16057 0.16378 0.17700 0.17871 Eigenvalues --- 0.19005 0.19978 0.21659 0.21990 0.22055 Eigenvalues --- 0.22752 0.22951 0.23119 0.23616 0.23970 Eigenvalues --- 0.24571 0.24644 0.24845 0.24956 0.25097 Eigenvalues --- 0.25170 0.25477 0.25929 0.26647 0.27664 Eigenvalues --- 0.29298 0.30047 0.30336 0.30751 0.31210 Eigenvalues --- 0.33287 0.33992 0.34432 0.34572 0.34628 Eigenvalues --- 0.34719 0.34828 0.34965 0.35388 0.35484 Eigenvalues --- 0.35496 0.35528 0.35544 0.35590 0.35625 Eigenvalues --- 0.35808 0.35892 0.36122 0.36532 0.37869 Eigenvalues --- 0.39072 0.39247 0.40449 0.42390 0.42557 Eigenvalues --- 0.43420 0.43839 0.45791 0.45839 0.46617 Eigenvalues --- 0.46652 0.47011 0.47311 0.47601 0.47766 Eigenvalues --- 0.48115 0.49305 0.50189 0.51017 0.52327 Eigenvalues --- 0.53462 0.53766 0.54205 0.56166 0.60307 Eigenvalues --- 0.64866 0.68498 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.24187337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77906 0.22094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11150 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 -0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 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0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.704578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947348 6.664804 2 9 0 -2.011675 10.803070 2.889774 3 9 0 2.350250 9.529778 -0.057538 4 8 0 1.107032 8.410680 4.442004 5 7 0 1.134229 11.170543 5.057574 6 7 0 2.182602 10.901230 5.861194 7 7 0 2.702059 12.555217 4.412910 8 7 0 -0.483033 7.355945 6.490641 9 7 0 3.712653 4.225160 12.039511 10 6 0 3.095531 11.755702 5.439668 11 6 0 1.462546 12.152709 4.199082 12 6 0 -0.086743 10.392890 5.137868 13 6 0 -0.045008 9.172786 4.182603 14 6 0 -1.330226 8.307880 4.366042 15 6 0 -1.303502 7.079296 3.446893 16 6 0 -1.463212 7.860766 5.798674 17 6 0 -2.194713 7.255879 8.035745 18 6 0 -0.875991 7.013148 7.769636 19 6 0 2.938075 4.698439 11.320608 20 6 0 0.107487 6.424506 8.696824 21 6 0 -0.142973 6.372160 10.074303 22 6 0 0.779618 5.804002 10.938439 23 6 0 1.975775 5.285894 10.427742 24 6 0 2.242404 5.340302 9.055403 25 6 0 1.310183 5.907549 8.199315 26 6 0 0.060979 9.664508 2.744028 27 6 0 1.175189 9.353314 1.965695 28 6 0 1.265681 9.842704 0.671714 29 6 0 0.286420 10.641207 0.103400 30 6 0 -0.830067 10.957711 0.870903 31 6 0 -0.920388 10.467522 2.162843 32 1 0 4.075879 11.808416 5.891470 33 1 0 0.775080 12.536831 3.457788 34 1 0 0.974042 7.975490 5.303717 35 1 0 -2.195510 8.928136 4.118697 36 1 0 -2.751233 7.051340 8.938288 37 1 0 -1.057056 6.792767 10.479326 38 1 0 0.584429 5.766608 12.004079 39 1 0 3.171399 4.937520 8.667982 40 1 0 1.505821 5.947189 7.134049 41 1 0 1.965559 8.736557 2.373466 42 1 0 0.399755 11.002893 -0.911419 43 1 0 -1.629388 11.578502 0.483762 44 1 0 -0.934967 11.038164 4.903603 45 1 0 -0.171371 10.052836 6.171526 46 1 0 -0.415536 6.478921 3.655489 47 1 0 -2.191336 6.465061 3.611118 48 1 0 -1.283044 7.385932 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828161 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455271 3.838112 5.507738 2.827810 0.000000 6 N 5.987410 5.141102 6.077859 3.061664 1.348118 7 N 7.641800 5.254451 5.409432 4.440963 2.188837 8 N 2.555513 5.213987 7.458665 2.799586 4.384104 9 N 9.343841 12.639403 13.279070 9.057038 10.180082 10 C 7.260240 5.787315 5.977411 4.017292 2.082093 11 C 6.584138 3.950446 5.078050 3.766721 1.345158 12 C 4.072522 2.987898 5.803114 2.416296 1.449815 13 C 4.022197 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723253 3.831238 5.624571 2.928055 5.027437 16 C 1.734138 4.173686 7.184936 2.957889 4.272066 17 C 1.716966 6.252766 9.556596 5.014982 5.939356 18 C 2.539539 6.282225 8.832141 4.118083 5.355390 19 C 8.188734 11.525862 12.375361 8.027991 9.185183 20 C 3.984525 7.575256 9.555707 4.800777 6.068213 21 C 4.696682 8.645373 10.901418 6.118894 7.058562 22 C 6.071701 9.877399 11.715792 7.007541 7.969321 23 C 6.755381 10.156768 11.317768 6.807940 8.010992 24 C 6.293533 9.271139 10.030405 5.656831 7.155586 25 C 4.977564 7.949345 9.076227 4.519327 6.131933 26 C 5.240797 2.369273 3.620454 2.355725 2.961841 27 C 6.417437 3.621024 2.346354 2.650531 3.586602 28 C 7.575736 4.072242 1.343883 4.036205 4.584343 29 C 7.801797 3.615427 2.349590 4.946933 5.053990 30 C 6.868861 2.344345 3.607688 4.795048 4.629468 31 C 5.549005 1.353488 4.062822 3.679077 3.618723 32 H 8.065520 6.861430 6.600052 4.739158 3.123391 33 H 6.732164 3.330851 4.886823 4.254880 2.134255 34 H 4.165831 4.768315 5.749157 0.974487 3.208521 35 H 2.834386 2.249316 6.202164 3.358433 4.122746 36 H 2.452842 7.155903 10.634503 6.078698 6.864735 37 H 4.417749 8.636847 11.407299 6.614391 7.304933 38 H 6.771129 10.732020 12.757827 8.028026 8.818090 39 H 7.120634 9.729164 9.894333 5.846652 7.485699 40 H 4.918512 7.346170 8.078794 3.670820 5.633227 41 H 6.582534 4.511701 2.585917 2.263209 3.717504 42 H 8.834255 4.505995 2.589134 5.989905 6.016348 43 H 7.291725 2.556625 4.508636 5.761144 5.359456 44 H 4.094893 2.295665 6.138469 3.359539 2.079135 45 H 3.531282 3.836595 6.740430 2.705964 2.048109 46 H 4.207392 4.672498 5.544716 2.582346 5.136042 47 H 3.481054 4.401242 6.593749 3.918550 5.940806 48 H 4.619212 3.528295 4.881609 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480050 6.441600 0.000000 9 N 9.224021 11.339144 7.628601 0.000000 10 C 1.319563 1.359513 5.767887 10.032339 0.000000 11 C 2.201658 1.320655 5.660871 11.374592 2.088853 12 C 2.435474 3.602588 3.348145 10.005448 3.474940 13 C 3.281376 4.363515 2.969818 10.016488 4.256131 14 C 4.615289 5.856739 2.477466 10.048948 5.712045 15 C 5.708673 6.852987 3.164508 10.350893 6.722456 16 C 4.747661 6.427106 1.301697 8.885677 6.006791 17 C 6.097388 8.073803 2.308074 7.753217 7.414492 18 C 5.302294 7.401662 1.381215 6.860055 6.610110 19 C 8.297623 10.464271 6.488058 1.157923 9.187775 20 C 5.691042 7.916398 2.466482 5.385898 6.925253 21 C 6.608408 8.853009 3.731770 4.830890 7.807065 22 C 7.329973 9.584217 4.877060 3.508247 8.427495 23 C 7.240727 9.463020 5.082480 2.596094 8.245796 24 C 6.413304 8.591800 4.250745 3.508571 7.413415 25 C 5.582542 7.775968 2.869328 4.832122 6.708503 26 C 3.968311 4.256369 4.434245 11.372214 4.565969 27 C 4.311129 4.309568 5.216735 11.585269 4.639791 28 C 5.375120 4.839159 6.565202 12.913995 5.453557 29 C 6.067562 5.298172 7.223701 13.977677 6.132614 30 C 5.829440 5.251072 6.683907 13.809466 6.076242 31 C 4.847107 4.747989 5.348180 12.569038 5.340842 32 H 2.099620 2.152030 6.400561 9.769141 1.080735 33 H 3.229964 2.150778 6.133728 12.302812 3.150000 34 H 3.214241 4.975287 1.978811 8.181436 4.336957 35 H 5.108548 6.101514 3.321217 10.943659 6.142899 36 H 6.973728 8.972742 3.350893 7.706277 8.279855 37 H 6.978682 9.172687 4.068941 5.637101 8.202004 38 H 8.164161 10.401702 5.836391 3.487564 9.233979 39 H 6.664954 8.738148 4.893308 3.488211 7.544228 40 H 5.159526 7.245800 2.520735 5.647925 6.255951 41 H 4.110616 4.391348 4.985261 10.809138 4.449007 42 H 7.004083 6.004898 8.298798 14.987980 6.940478 43 H 6.626216 5.929049 7.431468 14.701850 6.849617 44 H 3.264195 3.971171 4.035055 10.905896 4.128818 45 H 2.521362 4.196575 2.733530 9.136778 3.756064 46 H 5.583213 6.871278 2.968470 9.613179 6.584474 47 H 6.623727 7.853546 3.464626 10.531479 7.699703 48 H 6.029655 6.830777 4.169500 11.308948 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518805 1.506662 2.483360 17 C 7.216264 4.762569 4.810661 3.914175 4.677927 18 C 6.680771 4.355661 4.268651 3.669757 4.344336 19 C 10.414387 8.933229 8.936984 8.922580 9.254990 20 C 7.407981 5.334039 5.287201 4.936577 5.475529 21 C 8.397062 6.366932 6.524204 6.143356 6.765311 22 C 9.283933 7.446818 7.594079 7.342836 7.879659 23 C 9.285082 7.636633 7.628450 7.536992 7.918472 24 C 8.402436 6.804459 6.607902 6.600024 6.859515 25 C 7.418026 5.607330 5.350915 5.237111 5.548861 26 C 3.205107 2.506558 1.523983 2.531169 3.006518 27 C 3.592659 3.568735 2.536958 3.623769 3.675461 28 C 4.221042 4.698753 3.806972 4.768907 4.683881 29 C 4.521340 5.054382 4.348103 5.121335 5.137510 30 C 4.214364 4.367899 3.843128 4.414494 4.679954 31 C 3.558721 3.090519 2.553833 3.112251 3.643575 32 H 3.132448 4.460836 5.181552 6.618659 7.568242 33 H 1.081515 2.856902 3.537612 4.810536 5.839975 34 H 4.348334 2.645108 1.931030 2.509854 3.072160 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138794 5.719148 5.868622 4.950110 5.679095 37 H 8.632430 6.514106 6.807162 6.304160 7.042582 38 H 10.122813 8.306492 8.554164 8.274272 8.860749 39 H 8.657379 7.268993 6.957110 7.080300 7.202202 40 H 6.864720 5.126915 4.639028 4.612795 4.771696 41 H 3.905891 3.820642 2.739645 3.875090 3.819100 42 H 5.344981 6.099398 5.431038 6.173129 6.106602 43 H 4.867583 5.044416 4.688193 5.085132 5.397148 44 H 2.736171 1.091211 2.188949 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188948 46 H 6.001212 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092017 48 H 5.788067 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236338 5.758851 10.319751 6.777578 27 C 4.886776 7.252653 6.585549 10.596698 7.417951 28 C 6.136827 8.537853 7.935594 11.944007 8.799311 29 C 6.574815 8.974327 8.560677 12.968173 9.573897 30 C 5.854474 8.179290 7.946963 12.750440 9.092524 31 C 4.506562 6.813922 6.585652 11.490636 7.752123 32 H 6.802505 8.040139 7.144447 9.017866 7.252906 33 H 5.688170 7.593801 7.199246 11.311183 8.077976 34 H 2.489648 4.245329 3.229471 7.127374 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734927 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673531 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776262 4.027365 2.685752 4.597609 2.150682 41 H 4.924990 7.180645 6.337444 9.864255 6.984473 42 H 7.639958 10.041072 9.638793 13.993274 10.647319 43 H 6.488256 8.719926 8.630993 13.624765 9.850625 44 H 3.343059 5.069807 4.941496 9.816848 6.063091 45 H 2.571583 3.923289 3.505732 8.053029 4.429410 46 H 2.756875 4.791218 4.174161 8.553997 5.068685 47 H 2.695099 4.494744 4.395885 9.426985 5.581276 48 H 3.437675 5.711751 5.399203 10.229395 6.521044 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038289 9.086711 9.048656 7.955554 6.740580 27 C 8.739242 9.657340 9.422902 8.216275 7.123871 28 C 10.121149 11.043233 10.791145 9.566183 8.494245 29 C 10.854863 11.876020 11.752673 10.586020 9.433952 30 C 10.305433 11.423970 11.461912 10.391411 9.153711 31 C 8.942459 10.082139 10.175735 9.154181 7.887192 32 H 8.052806 8.508245 8.217755 7.430250 6.913426 33 H 9.089789 10.064350 10.129067 9.234521 8.167974 34 H 5.155277 6.041792 5.873076 4.756901 3.574054 35 H 6.798174 8.069726 8.394617 7.545774 6.169706 36 H 2.924865 4.245393 5.261166 5.279941 4.283624 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762336 7.500632 6.509479 42 H 11.934167 12.945729 12.796269 11.610248 10.478401 43 H 11.013352 12.183942 12.307593 11.286229 10.016514 44 H 7.009635 8.170403 8.489825 7.732966 6.498125 45 H 5.364686 6.456039 6.741613 6.029183 4.846683 46 H 6.425485 7.411158 7.280459 6.125371 4.893968 47 H 6.780648 7.934305 8.075990 7.110793 5.798535 48 H 7.825731 8.926582 8.916010 7.805434 6.523598 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463812 6.245565 7.015991 7.070934 33 H 3.044607 3.538532 3.906561 3.883825 3.429591 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287389 8.326639 9.605391 10.008482 9.166969 37 H 8.326569 9.166310 10.530265 11.147881 10.474736 38 H 10.060625 10.676263 12.062386 12.863773 12.365110 39 H 8.192214 8.270716 9.572507 10.686778 10.632445 40 H 5.931131 6.198619 7.549468 8.541122 8.353963 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347506 3.694313 4.800463 5.516766 5.290115 47 H 4.007646 4.731058 5.656813 5.990288 5.435599 48 H 2.667872 3.178209 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965699 4.924720 0.000000 35 H 2.796607 7.125241 4.720581 3.515376 0.000000 36 H 7.805700 8.861282 8.518296 5.286003 5.201889 37 H 9.093206 8.517757 9.254890 5.684288 6.805401 38 H 11.009677 9.276726 10.904648 7.065820 8.938824 39 H 9.467866 7.465677 9.520399 5.037452 8.088555 40 H 7.143723 6.519447 7.581046 2.783327 5.628342 41 H 3.371838 5.125049 4.127357 3.185702 4.516307 42 H 3.388287 7.774450 4.645838 6.937067 6.028440 43 H 2.134542 7.864238 3.942676 6.556791 4.534059 44 H 2.799573 5.165051 2.694559 3.631029 2.580167 45 H 4.099089 4.604306 3.798733 2.525951 3.094543 46 H 4.288567 7.319559 6.176967 2.624367 3.062927 47 H 4.442128 8.545726 6.759402 3.894342 2.514834 48 H 3.111809 7.776614 5.647057 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709167 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753623 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866763 10.172355 7.450347 5.536703 42 H 11.070692 12.230967 13.937822 11.672005 9.566247 43 H 9.655710 11.096943 13.091860 11.581523 9.261076 44 H 5.955860 7.009065 8.972994 8.261395 6.070449 45 H 4.829041 5.474453 7.277476 6.600975 4.538255 46 H 5.804403 6.861107 8.438380 6.353511 4.009330 47 H 5.388501 6.968950 8.867610 7.527562 5.133050 48 H 6.710698 8.105498 9.918295 8.070962 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522800 6.479790 6.126910 4.755448 4.377548 47 H 4.896044 6.910789 6.020251 4.915510 4.848513 48 H 3.518273 5.183748 4.622193 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936697443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000026 -0.000003 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 567. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3130 1479. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000106 -0.000002902 -0.000001189 2 9 -0.000001004 -0.000001331 -0.000000284 3 9 0.000001000 0.000002925 0.000000939 4 8 0.000000463 0.000000876 0.000000226 5 7 -0.000002010 0.000000760 0.000000850 6 7 -0.000002020 0.000001325 0.000001182 7 7 -0.000003062 0.000002218 0.000001810 8 7 0.000000590 -0.000001010 -0.000000659 9 7 0.000001287 0.000001223 0.000000166 10 6 -0.000002613 0.000002240 0.000001585 11 6 -0.000002443 0.000001280 0.000001209 12 6 -0.000001392 -0.000000284 0.000000274 13 6 -0.000000118 -0.000000054 0.000000103 14 6 0.000000550 -0.000001121 -0.000000603 15 6 0.000001824 -0.000000886 -0.000000891 16 6 0.000000393 -0.000001527 -0.000000737 17 6 0.000000117 -0.000002572 -0.000001130 18 6 0.000000420 -0.000001524 -0.000000752 19 6 0.000000972 0.000000888 -0.000000171 20 6 0.000000609 -0.000000915 -0.000000578 21 6 0.000000191 -0.000001490 -0.000000548 22 6 0.000000420 -0.000000943 -0.000000537 23 6 0.000001078 0.000000123 -0.000000146 24 6 0.000001357 0.000000741 0.000000061 25 6 0.000001329 0.000000149 -0.000000285 26 6 0.000000004 0.000000392 0.000000161 27 6 0.000000549 0.000001465 0.000000433 28 6 0.000000583 0.000001842 0.000000579 29 6 0.000000065 0.000001204 0.000000488 30 6 -0.000000415 0.000000107 0.000000142 31 6 -0.000000545 -0.000000229 -0.000000004 32 1 -0.000002818 0.000002933 0.000002015 33 1 -0.000002587 0.000000842 0.000001107 34 1 0.000000483 0.000000586 0.000000097 35 1 0.000000128 -0.000001758 -0.000000762 36 1 0.000000032 -0.000003296 -0.000001373 37 1 -0.000000300 -0.000002305 -0.000000866 38 1 0.000000010 -0.000001315 -0.000000563 39 1 0.000001829 0.000001601 0.000000120 40 1 0.000001545 0.000000591 -0.000000210 41 1 0.000000863 0.000002040 0.000000616 42 1 0.000000135 0.000001515 0.000000598 43 1 -0.000000814 -0.000000458 0.000000050 44 1 -0.000001865 -0.000000919 0.000000173 45 1 -0.000001478 -0.000000579 0.000000187 46 1 0.000002279 -0.000000199 -0.000000724 47 1 0.000002309 -0.000001627 -0.000001331 48 1 0.000001964 -0.000000619 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000049 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 48 DE= -2.96D-11 DEPred=-6.70D-12 R= 4.41D+00 Trust test= 4.41D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00155 0.00263 0.00404 0.00728 Eigenvalues --- 0.00753 0.00927 0.01009 0.01461 0.01658 Eigenvalues --- 0.01732 0.01815 0.01933 0.02060 0.02103 Eigenvalues --- 0.02149 0.02158 0.02186 0.02192 0.02201 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02245 Eigenvalues --- 0.02268 0.02269 0.02285 0.02364 0.02446 Eigenvalues --- 0.02489 0.02837 0.03005 0.03613 0.04524 Eigenvalues --- 0.04892 0.05123 0.05216 0.05470 0.05568 Eigenvalues --- 0.05664 0.05954 0.06739 0.06962 0.07820 Eigenvalues --- 0.08485 0.08516 0.08937 0.09446 0.12725 Eigenvalues --- 0.14672 0.15537 0.15899 0.15962 0.15974 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16015 Eigenvalues --- 0.16040 0.16061 0.16393 0.17778 0.17884 Eigenvalues --- 0.19045 0.19986 0.21711 0.22005 0.22058 Eigenvalues --- 0.22841 0.22993 0.23143 0.23596 0.23912 Eigenvalues --- 0.24582 0.24631 0.24856 0.24972 0.25137 Eigenvalues --- 0.25165 0.25475 0.25914 0.26608 0.27904 Eigenvalues --- 0.29326 0.30264 0.30392 0.30970 0.31442 Eigenvalues --- 0.33271 0.33976 0.34527 0.34570 0.34673 Eigenvalues --- 0.34715 0.34837 0.34986 0.35409 0.35487 Eigenvalues --- 0.35498 0.35528 0.35546 0.35606 0.35622 Eigenvalues --- 0.35805 0.35900 0.36111 0.36798 0.38046 Eigenvalues --- 0.39160 0.39483 0.40393 0.42384 0.42562 Eigenvalues --- 0.43415 0.43838 0.45827 0.45855 0.46624 Eigenvalues --- 0.46937 0.47103 0.47318 0.47585 0.47837 Eigenvalues --- 0.48147 0.49472 0.50274 0.51684 0.52501 Eigenvalues --- 0.53465 0.53893 0.54236 0.56102 0.60303 Eigenvalues --- 0.64917 0.68534 1.30477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.91711943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35890 0.64110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.454855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947375 6.664813 2 9 0 -2.011674 10.803065 2.889771 3 9 0 2.350254 9.529775 -0.057536 4 8 0 1.107035 8.410682 4.442007 5 7 0 1.134225 11.170550 5.057568 6 7 0 2.182605 10.901239 5.861181 7 7 0 2.702045 12.555236 4.412901 8 7 0 -0.483033 7.355941 6.490642 9 7 0 3.712644 4.225135 12.039507 10 6 0 3.095527 11.755718 5.439652 11 6 0 1.462532 12.152721 4.199078 12 6 0 -0.086742 10.392891 5.137868 13 6 0 -0.045006 9.172787 4.182604 14 6 0 -1.330222 8.307879 4.366043 15 6 0 -1.303495 7.079292 3.446898 16 6 0 -1.463209 7.860771 5.798677 17 6 0 -2.194706 7.255903 8.035754 18 6 0 -0.875989 7.013154 7.769640 19 6 0 2.938067 4.698419 11.320605 20 6 0 0.107487 6.424504 8.696826 21 6 0 -0.142977 6.372149 10.074304 22 6 0 0.779611 5.803984 10.938438 23 6 0 1.975770 5.285881 10.427741 24 6 0 2.242403 5.340298 9.055403 25 6 0 1.310184 5.907551 8.199317 26 6 0 0.060981 9.664507 2.744028 27 6 0 1.175193 9.353313 1.965696 28 6 0 1.265684 9.842701 0.671715 29 6 0 0.286422 10.641201 0.103399 30 6 0 -0.830066 10.957705 0.870900 31 6 0 -0.920386 10.467518 2.162841 32 1 0 4.075877 11.808435 5.891449 33 1 0 0.775059 12.536843 3.457791 34 1 0 0.974044 7.975491 5.303718 35 1 0 -2.195507 8.928132 4.118695 36 1 0 -2.751225 7.051376 8.938301 37 1 0 -1.057062 6.792751 10.479328 38 1 0 0.584420 5.766582 12.004077 39 1 0 3.171399 4.937519 8.667982 40 1 0 1.505825 5.947200 7.134052 41 1 0 1.965563 8.736558 2.373469 42 1 0 0.399756 11.002886 -0.911421 43 1 0 -1.629388 11.578494 0.483758 44 1 0 -0.934970 11.038161 4.903605 45 1 0 -0.171366 10.052838 6.171526 46 1 0 -0.415529 6.478918 3.655499 47 1 0 -2.191329 6.465057 3.611123 48 1 0 -1.283034 7.385924 2.398725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828150 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660597 4.226025 4.800401 0.000000 5 N 5.455255 3.838108 5.507737 2.827813 0.000000 6 N 5.987400 5.141098 6.077848 3.061663 1.348118 7 N 7.641783 5.254443 5.409434 4.440972 2.188837 8 N 2.555512 5.213989 7.458667 2.799589 4.384115 9 N 9.343841 12.639409 13.279073 9.057042 10.180103 10 C 7.260228 5.787309 5.977402 4.017295 2.082093 11 C 6.584118 3.950439 5.078057 3.766730 1.345158 12 C 4.072504 2.987899 5.803115 2.416295 1.449815 13 C 4.022190 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723263 3.831240 5.624572 2.928054 5.027438 16 C 1.734138 4.173684 7.184936 2.957889 4.272066 17 C 1.716966 6.252759 9.556595 5.014981 5.939347 18 C 2.539539 6.282224 8.832142 4.118084 5.355394 19 C 8.188734 11.525867 12.375364 8.027994 9.185203 20 C 3.984525 7.575257 9.555709 4.800779 6.068223 21 C 4.696681 8.645379 10.901422 6.118899 7.058579 22 C 6.071701 9.877405 11.715797 7.007546 7.969342 23 C 6.755381 10.156772 11.317770 6.807943 8.011010 24 C 6.293534 9.271139 10.030405 5.656831 7.155598 25 C 4.977566 7.949344 9.076226 4.519326 6.131941 26 C 5.240792 2.369273 3.620454 2.355725 2.961839 27 C 6.417434 3.621024 2.346354 2.650531 3.586600 28 C 7.575733 4.072242 1.343883 4.036205 4.584340 29 C 7.801792 3.615427 2.349590 4.946933 5.053986 30 C 6.868854 2.344345 3.607687 4.795049 4.629464 31 C 5.548997 1.353488 4.062822 3.679077 3.618719 32 H 8.065511 6.861423 6.600037 4.739160 3.123391 33 H 6.732140 3.330843 4.886842 4.254891 2.134255 34 H 4.165829 4.768316 5.749157 0.974487 3.208528 35 H 2.834385 2.249316 6.202163 3.358433 4.122746 36 H 2.452841 7.155894 10.634502 6.078696 6.864721 37 H 4.417748 8.636856 11.407306 6.614399 7.304954 38 H 6.771128 10.732029 12.757834 8.028032 8.818114 39 H 7.120635 9.729162 9.894330 5.846650 7.485708 40 H 4.918514 7.346165 8.078790 3.670815 5.633228 41 H 6.582533 4.511701 2.585917 2.263209 3.717504 42 H 8.834251 4.505995 2.589134 5.989905 6.016344 43 H 7.291717 2.556625 4.508636 5.761144 5.359451 44 H 4.094867 2.295668 6.138473 3.359539 2.079135 45 H 3.531266 3.836599 6.740429 2.705960 2.048109 46 H 4.207402 4.672501 5.544720 2.582346 5.136044 47 H 3.481071 4.401243 6.593749 3.918549 5.940806 48 H 4.619222 3.528299 4.881608 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480065 6.441614 0.000000 9 N 9.224050 11.339180 7.628601 0.000000 10 C 1.319563 1.359513 5.767903 10.032377 0.000000 11 C 2.201658 1.320655 5.660882 11.374619 2.088853 12 C 2.435475 3.602588 3.348151 10.005458 3.474940 13 C 3.281374 4.363517 2.969821 10.016492 4.256130 14 C 4.615290 5.856740 2.477465 10.048947 5.712047 15 C 5.708672 6.852990 3.164501 10.350883 6.722456 16 C 4.747664 6.427108 1.301697 8.885678 6.006794 17 C 6.097384 8.073795 2.308074 7.753217 7.414489 18 C 5.302303 7.401669 1.381215 6.860056 6.610121 19 C 8.297651 10.464304 6.488058 1.157923 9.187811 20 C 5.691059 7.916414 2.466482 5.385898 6.925272 21 C 6.608434 8.853034 3.731772 4.830890 7.807094 22 C 7.330003 9.584247 4.877062 3.508247 8.427529 23 C 7.240753 9.463049 5.082480 2.596094 8.245828 24 C 6.413322 8.591823 4.250743 3.508571 7.413439 25 C 5.582554 7.775984 2.869325 4.832122 6.708520 26 C 3.968304 4.256368 4.434247 11.372218 4.565963 27 C 4.311120 4.309570 5.216737 11.585272 4.639785 28 C 5.375110 4.839158 6.565204 12.913999 5.453548 29 C 6.067552 5.298166 7.223702 13.977682 6.132603 30 C 5.829432 5.251064 6.683909 13.809471 6.076232 31 C 4.847101 4.747983 5.348182 12.569043 5.340834 32 H 2.099620 2.152030 6.400578 9.769186 1.080735 33 H 3.229964 2.150778 6.133737 12.302835 3.150000 34 H 3.214247 4.975299 1.978814 8.181439 4.336966 35 H 5.108549 6.101512 3.321218 10.943660 6.142899 36 H 6.973721 8.972729 3.350893 7.706278 8.279847 37 H 6.978711 9.172713 4.068945 5.637101 8.202034 38 H 8.164194 10.401736 5.836393 3.487564 9.234017 39 H 6.664968 8.738170 4.893306 3.488211 7.544249 40 H 5.159529 7.245809 2.520730 5.647924 6.255959 41 H 4.110607 4.391354 4.985263 10.809141 4.449003 42 H 7.004072 6.004892 8.298799 14.987985 6.940466 43 H 6.626209 5.929038 7.431470 14.701855 6.849607 44 H 3.264196 3.971169 4.035056 10.905903 4.128818 45 H 2.521364 4.196575 2.733537 9.136786 3.756065 46 H 5.583212 6.871285 2.968461 9.613165 6.584476 47 H 6.623727 7.853549 3.464618 10.531467 7.699704 48 H 6.029651 6.830779 4.169495 11.308937 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956850 2.518805 1.506661 2.483360 17 C 7.216253 4.762558 4.810657 3.914174 4.677932 18 C 6.680775 4.355659 4.268651 3.669757 4.344334 19 C 10.414412 8.933238 8.936988 8.922579 9.254981 20 C 7.407992 5.334042 5.287202 4.936576 5.475523 21 C 8.397080 6.366942 6.524209 6.143358 6.765306 22 C 9.283955 7.446829 7.594085 7.342837 7.879652 23 C 9.285104 7.636641 7.628454 7.536991 7.918464 24 C 8.402452 6.804462 6.607903 6.600021 6.859506 25 C 7.418036 5.607330 5.350914 5.237108 5.548853 26 C 3.205110 2.506558 1.523983 2.531170 3.006519 27 C 3.592666 3.568736 2.536958 3.623769 3.675463 28 C 4.221047 4.698754 3.806972 4.768907 4.683883 29 C 4.521340 5.054382 4.348103 5.121335 5.137512 30 C 4.214361 4.367900 3.843128 4.414494 4.679956 31 C 3.558717 3.090520 2.553833 3.112251 3.643577 32 H 3.132447 4.460836 5.181551 6.618661 7.568241 33 H 1.081515 2.856902 3.537617 4.810537 5.839981 34 H 4.348345 2.645109 1.931030 2.509852 3.072156 35 H 4.877057 2.762448 2.165316 1.092984 2.159909 36 H 8.138777 5.719133 5.868616 4.950109 5.679102 37 H 8.632449 6.514118 6.807170 6.304164 7.042578 38 H 10.122839 8.306506 8.554172 8.274274 8.860742 39 H 8.657394 7.268994 6.957109 7.080296 7.202193 40 H 6.864724 5.126909 4.639023 4.612791 4.771688 41 H 3.905901 3.820642 2.739645 3.875090 3.819100 42 H 5.344981 6.099399 5.431038 6.173129 6.106604 43 H 4.867577 5.044417 4.688193 5.085132 5.397150 44 H 2.736169 1.091211 2.188950 2.810629 4.234436 45 H 3.312051 1.091443 2.178593 2.765429 4.188949 46 H 6.001219 4.198179 2.769848 2.164863 1.091992 47 H 6.785714 4.710426 3.502155 2.169655 1.092017 48 H 5.788070 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715931 3.024286 2.501933 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861023 6.236334 5.758851 10.319755 6.777580 27 C 4.886776 7.252651 6.585549 10.596702 7.417953 28 C 6.136827 8.537851 7.935594 11.944010 8.799313 29 C 6.574815 8.974324 8.560677 12.968177 9.573899 30 C 5.854473 8.179285 7.946962 12.750444 9.092526 31 C 4.506560 6.813917 6.585651 11.490640 7.752125 32 H 6.802510 8.040138 7.144460 9.017909 7.252929 33 H 5.688167 7.593786 7.199247 11.311204 8.077984 34 H 2.489648 4.245328 3.229472 7.127378 3.830099 35 H 2.120816 4.259073 4.328704 9.803651 5.703614 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818104 2.734922 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673531 3.405619 39 H 6.185297 5.879600 4.636445 2.673578 3.405806 40 H 3.776260 4.027369 2.685753 4.597608 2.150682 41 H 4.924991 7.180645 6.337445 9.864258 6.984475 42 H 7.639957 10.041069 9.638793 13.993277 10.647320 43 H 6.488254 8.719921 8.630992 13.624769 9.850626 44 H 3.343052 5.069789 4.941489 9.816854 6.063090 45 H 2.571582 3.923277 3.505730 8.053036 4.429413 46 H 2.756875 4.791222 4.174157 8.553984 5.068676 47 H 2.695100 4.494753 4.395884 9.426974 5.581270 48 H 3.437675 5.711755 5.399201 10.229385 6.521039 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086717 9.048659 7.955554 6.740579 27 C 8.739247 9.657345 9.422904 8.216275 7.123870 28 C 10.121154 11.043238 10.791148 9.566183 8.494244 29 C 10.854868 11.876025 11.752676 10.586020 9.433950 30 C 10.305439 11.423976 11.461915 10.391411 9.153710 31 C 8.942464 10.082145 10.175739 9.154181 7.887191 32 H 8.052840 8.508285 8.217793 7.430278 6.913447 33 H 9.089802 10.064368 10.129085 9.234534 8.167982 34 H 5.155282 6.041797 5.873080 4.756902 3.574053 35 H 6.798178 8.069729 8.394618 7.545773 6.169704 36 H 2.924861 4.245391 5.261168 5.279945 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327019 9.130453 8.762339 7.500631 6.509478 42 H 11.934172 12.945735 12.796272 11.610247 10.478400 43 H 11.013357 12.183948 12.307597 11.286229 10.016512 44 H 7.009640 8.170410 8.489830 7.732966 6.498121 45 H 5.364696 6.456049 6.741620 6.029184 4.846682 46 H 6.425476 7.411147 7.280447 6.125359 4.893958 47 H 6.780641 7.934296 8.075980 7.110784 5.798528 48 H 7.825726 8.926575 8.916001 7.805425 6.523590 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533722 5.463802 6.245552 7.015977 7.070921 33 H 3.044615 3.538548 3.906576 3.883834 3.429593 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021670 4.065927 36 H 7.287384 8.326637 9.605389 10.008478 9.166963 37 H 8.326577 9.166317 10.530272 11.147889 10.474744 38 H 10.060632 10.676270 12.062393 12.863781 12.365118 39 H 8.192212 8.270714 9.572505 10.686775 10.632443 40 H 5.931126 6.198615 7.549463 8.541117 8.353958 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917408 4.969040 4.034872 45 H 3.457243 4.471192 5.688338 6.113747 5.417500 46 H 3.347509 3.694317 4.800467 5.516770 5.290119 47 H 4.007647 4.731059 5.656813 5.990288 5.435599 48 H 2.667873 3.178209 3.938817 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434431 4.965708 4.924731 0.000000 35 H 2.796606 7.125241 4.720577 3.515375 0.000000 36 H 7.805693 8.861278 8.518275 5.286001 5.201888 37 H 9.093215 8.517793 9.254904 5.684295 6.805407 38 H 11.009685 9.276772 10.904668 7.065826 8.938828 39 H 9.467864 7.465702 9.520413 5.037450 8.088553 40 H 7.143718 6.519457 7.581050 2.783321 5.628338 41 H 3.371838 5.125041 4.127375 3.185702 4.516306 42 H 3.388287 7.774434 4.645847 6.937066 6.028438 43 H 2.134542 7.864226 3.942673 6.556791 4.534057 44 H 2.799577 5.165051 2.694556 3.631029 2.580166 45 H 4.099091 4.604307 3.798731 2.525950 3.094548 46 H 4.288571 7.319560 6.176977 2.624361 3.062927 47 H 4.442129 8.545727 6.759405 3.894339 2.514833 48 H 3.111812 7.776609 5.647064 3.725718 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304743 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294357 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866770 10.172362 7.450344 5.536698 42 H 11.070688 12.230975 13.937829 11.672003 9.566242 43 H 9.655703 11.096951 13.091868 11.581521 9.261071 44 H 5.955837 7.009073 8.973003 8.261393 6.070441 45 H 4.829025 5.474467 7.277489 6.600973 4.538247 46 H 5.804410 6.861100 8.438369 6.353499 4.009321 47 H 5.388513 6.968945 8.867600 7.527552 5.133044 48 H 6.710704 8.105496 9.918288 8.070950 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966345 4.506576 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522803 6.479795 6.126914 4.755447 4.377546 47 H 4.896045 6.910790 6.020252 4.915508 4.848514 48 H 3.518271 5.183750 4.622197 4.442342 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935511978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000025 0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1652 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2368 52. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000002996 -0.000001260 2 9 -0.000000973 -0.000001314 -0.000000268 3 9 0.000001056 0.000002904 0.000000897 4 8 0.000000430 0.000000856 0.000000241 5 7 -0.000001986 0.000000708 0.000000931 6 7 -0.000002120 0.000001467 0.000001121 7 7 -0.000002850 0.000002149 0.000001716 8 7 0.000000618 -0.000000830 -0.000000490 9 7 0.000001291 0.000001252 0.000000157 10 6 -0.000002626 0.000002247 0.000001694 11 6 -0.000002598 0.000001169 0.000001240 12 6 -0.000001351 -0.000000237 0.000000282 13 6 -0.000000120 -0.000000024 -0.000000006 14 6 0.000000549 -0.000001060 -0.000000617 15 6 0.000001833 -0.000000858 -0.000000870 16 6 0.000000455 -0.000001585 -0.000000746 17 6 0.000000158 -0.000002688 -0.000001146 18 6 0.000000479 -0.000001513 -0.000000792 19 6 0.000001122 0.000000764 -0.000000021 20 6 0.000000598 -0.000000926 -0.000000551 21 6 0.000000190 -0.000001439 -0.000000672 22 6 0.000000382 -0.000000902 -0.000000476 23 6 0.000000974 0.000000189 -0.000000177 24 6 0.000001377 0.000000728 -0.000000089 25 6 0.000001198 0.000000156 -0.000000276 26 6 -0.000000021 0.000000419 0.000000149 27 6 0.000000486 0.000001481 0.000000492 28 6 0.000000535 0.000001850 0.000000632 29 6 0.000000085 0.000001203 0.000000452 30 6 -0.000000448 0.000000109 0.000000197 31 6 -0.000000462 -0.000000278 0.000000031 32 1 -0.000002814 0.000002947 0.000002012 33 1 -0.000002603 0.000000835 0.000001047 34 1 0.000000499 0.000000555 0.000000093 35 1 0.000000128 -0.000001753 -0.000000762 36 1 0.000000023 -0.000003321 -0.000001375 37 1 -0.000000282 -0.000002286 -0.000000866 38 1 0.000000037 -0.000001297 -0.000000544 39 1 0.000001840 0.000001576 0.000000129 40 1 0.000001532 0.000000568 -0.000000199 41 1 0.000000863 0.000002034 0.000000591 42 1 0.000000130 0.000001520 0.000000587 43 1 -0.000000807 -0.000000449 0.000000041 44 1 -0.000001872 -0.000000904 0.000000135 45 1 -0.000001499 -0.000000581 0.000000186 46 1 0.000002285 -0.000000201 -0.000000719 47 1 0.000002300 -0.000001631 -0.000001324 48 1 0.000001956 -0.000000612 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000022 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 49 DE= -1.41D-11 DEPred=-1.45D-11 R= 9.69D-01 Trust test= 9.69D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00180 0.00263 0.00397 0.00561 Eigenvalues --- 0.00726 0.00912 0.01012 0.01441 0.01656 Eigenvalues --- 0.01728 0.01817 0.01935 0.02059 0.02103 Eigenvalues --- 0.02149 0.02156 0.02182 0.02191 0.02201 Eigenvalues --- 0.02209 0.02210 0.02227 0.02234 0.02247 Eigenvalues --- 0.02268 0.02269 0.02285 0.02354 0.02445 Eigenvalues --- 0.02489 0.02817 0.02948 0.03590 0.04516 Eigenvalues --- 0.04887 0.05106 0.05205 0.05492 0.05573 Eigenvalues --- 0.05661 0.05978 0.06741 0.06959 0.07788 Eigenvalues --- 0.08320 0.08476 0.08911 0.09413 0.12729 Eigenvalues --- 0.14590 0.15517 0.15912 0.15961 0.15975 Eigenvalues --- 0.15992 0.16000 0.16002 0.16010 0.16017 Eigenvalues --- 0.16045 0.16064 0.16406 0.17735 0.17912 Eigenvalues --- 0.19079 0.20134 0.21731 0.21972 0.22048 Eigenvalues --- 0.22794 0.22954 0.23169 0.23613 0.23951 Eigenvalues --- 0.24552 0.24631 0.24835 0.24969 0.25124 Eigenvalues --- 0.25170 0.25497 0.25905 0.26611 0.27846 Eigenvalues --- 0.29321 0.30254 0.30379 0.31039 0.31467 Eigenvalues --- 0.33297 0.33961 0.34419 0.34574 0.34613 Eigenvalues --- 0.34713 0.34816 0.34977 0.35409 0.35486 Eigenvalues --- 0.35497 0.35526 0.35545 0.35602 0.35629 Eigenvalues --- 0.35809 0.35908 0.36118 0.36541 0.38127 Eigenvalues --- 0.39078 0.39391 0.40414 0.42377 0.42560 Eigenvalues --- 0.43388 0.43837 0.45808 0.45833 0.46650 Eigenvalues --- 0.46885 0.47043 0.47343 0.47590 0.47913 Eigenvalues --- 0.48164 0.49448 0.50225 0.51596 0.52391 Eigenvalues --- 0.53458 0.53836 0.54252 0.56092 0.60300 Eigenvalues --- 0.64935 0.68347 1.30505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.81307259D-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=T Rises=F RFO-DIIS coefs: 0.79067 0.20933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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3.14079 D97 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.321888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947344 6.664801 2 9 0 -2.011670 10.803075 2.889780 3 9 0 2.350246 9.529775 -0.057541 4 8 0 1.107031 8.410670 4.442000 5 7 0 1.134235 11.170537 5.057572 6 7 0 2.182618 10.901213 5.861176 7 7 0 2.702057 12.555220 4.412908 8 7 0 -0.483035 7.355943 6.490641 9 7 0 3.712655 4.225176 12.039519 10 6 0 3.095541 11.755692 5.439650 11 6 0 1.462541 12.152714 4.199089 12 6 0 -0.086736 10.392883 5.137870 13 6 0 -0.045007 9.172782 4.182602 14 6 0 -1.330227 8.307880 4.366042 15 6 0 -1.303509 7.079297 3.446890 16 6 0 -1.463213 7.860764 5.798673 17 6 0 -2.194716 7.255875 8.035743 18 6 0 -0.875994 7.013144 7.769635 19 6 0 2.938075 4.698451 11.320614 20 6 0 0.107485 6.424505 8.696824 21 6 0 -0.142983 6.372145 10.074302 22 6 0 0.779608 5.803991 10.938439 23 6 0 1.975775 5.285902 10.427746 24 6 0 2.242412 5.340323 9.055409 25 6 0 1.310190 5.907566 8.199320 26 6 0 0.060980 9.664507 2.744028 27 6 0 1.175188 9.353311 1.965693 28 6 0 1.265679 9.842704 0.671713 29 6 0 0.286420 10.641211 0.103403 30 6 0 -0.830064 10.957717 0.870907 31 6 0 -0.920385 10.467525 2.162847 32 1 0 4.075895 11.808401 5.891441 33 1 0 0.775066 12.536847 3.457809 34 1 0 0.974043 7.975483 5.303714 35 1 0 -2.195509 8.928139 4.118698 36 1 0 -2.751236 7.051337 8.938286 37 1 0 -1.057075 6.792737 10.479322 38 1 0 0.584412 5.766587 12.004077 39 1 0 3.171414 4.937555 8.667992 40 1 0 1.505835 5.947217 7.134055 41 1 0 1.965557 8.736550 2.373461 42 1 0 0.399755 11.002900 -0.911416 43 1 0 -1.629384 11.578512 0.483770 44 1 0 -0.934961 11.038157 4.903611 45 1 0 -0.171360 10.052827 6.171528 46 1 0 -0.415546 6.478918 3.655485 47 1 0 -2.191345 6.465066 3.611115 48 1 0 -1.283050 7.385934 2.398718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828161 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455276 3.838107 5.507737 2.827815 0.000000 6 N 5.987422 5.141097 6.077842 3.061659 1.348118 7 N 7.641804 5.254441 5.409436 4.440975 2.188837 8 N 2.555512 5.213985 7.458667 2.799587 4.384105 9 N 9.343841 12.639397 13.279073 9.057037 10.180072 10 C 7.260250 5.787307 5.977397 4.017294 2.082093 11 C 6.584138 3.950437 5.078064 3.766735 1.345158 12 C 4.072524 2.987898 5.803115 2.416296 1.449815 13 C 4.022198 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723250 3.831238 5.624572 2.928055 5.027439 16 C 1.734138 4.173686 7.184936 2.957890 4.272068 17 C 1.716966 6.252765 9.556597 5.014984 5.939359 18 C 2.539539 6.282223 8.832143 4.118085 5.355392 19 C 8.188734 11.525856 12.375365 8.027990 9.185174 20 C 3.984525 7.575253 9.555710 4.800778 6.068211 21 C 4.696681 8.645373 10.901425 6.118900 7.058571 22 C 6.071701 9.877397 11.715799 7.007546 7.969327 23 C 6.755382 10.156763 11.317771 6.807940 8.010985 24 C 6.293534 9.271130 10.030404 5.656825 7.155568 25 C 4.977566 7.949338 9.076225 4.519320 6.131916 26 C 5.240798 2.369273 3.620454 2.355725 2.961839 27 C 6.417438 3.621024 2.346354 2.650531 3.586601 28 C 7.575736 4.072241 1.343883 4.036205 4.584340 29 C 7.801797 3.615427 2.349590 4.946933 5.053986 30 C 6.868861 2.344345 3.607687 4.795049 4.629463 31 C 5.549005 1.353488 4.062822 3.679078 3.618719 32 H 8.065533 6.861421 6.600029 4.739157 3.123391 33 H 6.732159 3.330844 4.886856 4.254899 2.134255 34 H 4.165834 4.768315 5.749158 0.974487 3.208522 35 H 2.834386 2.249316 6.202164 3.358433 4.122745 36 H 2.452841 7.155901 10.634504 6.078700 6.864738 37 H 4.417747 8.636852 11.407309 6.614403 7.304953 38 H 6.771128 10.732021 12.757837 8.028033 8.818102 39 H 7.120636 9.729153 9.894328 5.846641 7.485672 40 H 4.918515 7.346160 8.078788 3.670804 5.633200 41 H 6.582535 4.511701 2.585917 2.263209 3.717505 42 H 8.834255 4.505995 2.589134 5.989905 6.016343 43 H 7.291724 2.556625 4.508636 5.761144 5.359450 44 H 4.094890 2.295665 6.138471 3.359540 2.079135 45 H 3.531288 3.836597 6.740429 2.705962 2.048109 46 H 4.207389 4.672500 5.544719 2.582346 5.136045 47 H 3.481050 4.401242 6.593750 3.918550 5.940806 48 H 4.619210 3.528297 4.881609 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480053 6.441605 0.000000 9 N 9.224012 11.339142 7.628601 0.000000 10 C 1.319563 1.359513 5.767892 10.032336 0.000000 11 C 2.201658 1.320655 5.660874 11.374586 2.088853 12 C 2.435475 3.602588 3.348141 10.005435 3.474940 13 C 3.281371 4.363518 2.969817 10.016484 4.256129 14 C 4.615288 5.856741 2.477467 10.048949 5.712045 15 C 5.708669 6.852992 3.164511 10.350902 6.722455 16 C 4.747665 6.427110 1.301697 8.885678 6.006796 17 C 6.097399 8.073808 2.308074 7.753217 7.414504 18 C 5.302301 7.401667 1.381215 6.860056 6.610119 19 C 8.297616 10.464269 6.488058 1.157923 9.187773 20 C 5.691045 7.916402 2.466482 5.385898 6.925259 21 C 6.608427 8.853025 3.731771 4.830890 7.807087 22 C 7.329987 9.584230 4.877061 3.508247 8.427513 23 C 7.240723 9.463021 5.082481 2.596094 8.245797 24 C 6.413283 8.591789 4.250744 3.508571 7.413400 25 C 5.582523 7.775958 2.869326 4.832122 6.708489 26 C 3.968300 4.256369 4.434245 11.372212 4.565960 27 C 4.311114 4.309572 5.216736 11.585269 4.639781 28 C 5.375104 4.839159 6.565204 12.913996 5.453544 29 C 6.067547 5.298166 7.223701 13.977677 6.132598 30 C 5.829428 5.251063 6.683907 13.809463 6.076228 31 C 4.847097 4.747982 5.348180 12.569035 5.340831 32 H 2.099620 2.152030 6.400567 9.769140 1.080735 33 H 3.229965 2.150778 6.133731 12.302806 3.150000 34 H 3.214236 4.975295 1.978813 8.181434 4.336959 35 H 5.108546 6.101511 3.321217 10.943658 6.142897 36 H 6.973741 8.972747 3.350893 7.706278 8.279868 37 H 6.978715 9.172714 4.068943 5.637101 8.202039 38 H 8.164183 10.401722 5.836392 3.487564 9.234005 39 H 6.664920 8.738127 4.893307 3.488211 7.544199 40 H 5.159490 7.245778 2.520733 5.647924 6.255921 41 H 4.110601 4.391357 4.985263 10.809140 4.448999 42 H 7.004067 6.004892 8.298799 14.987980 6.940461 43 H 6.626205 5.929036 7.431468 14.701846 6.849603 44 H 3.264197 3.971168 4.035047 10.905880 4.128819 45 H 2.521367 4.196576 2.733525 9.136761 3.756067 46 H 5.583209 6.871288 2.968474 9.613189 6.584476 47 H 6.623725 7.853550 3.464630 10.531492 7.699703 48 H 6.029648 6.830780 4.169503 11.308956 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550137 0.000000 14 C 4.755016 2.547396 1.559966 0.000000 15 C 5.827212 3.914052 2.551035 1.534591 0.000000 16 C 5.435029 2.956853 2.518806 1.506662 2.483360 17 C 7.216264 4.762569 4.810662 3.914175 4.677926 18 C 6.680773 4.355657 4.268651 3.669757 4.344338 19 C 10.414382 8.933217 8.936980 8.922581 9.254998 20 C 7.407981 5.334032 5.287199 4.936577 5.475533 21 C 8.397072 6.366934 6.524207 6.143358 6.765313 22 C 9.283939 7.446817 7.594081 7.342838 7.879662 23 C 9.285079 7.636622 7.628447 7.536993 7.918479 24 C 8.402424 6.804441 6.607895 6.600024 6.859525 25 C 7.418014 5.607312 5.350907 5.237111 5.548870 26 C 3.205114 2.506558 1.523983 2.531170 3.006519 27 C 3.592672 3.568736 2.536958 3.623769 3.675463 28 C 4.221052 4.698753 3.806972 4.768907 4.683883 29 C 4.521343 5.054382 4.348103 5.121335 5.137511 30 C 4.214362 4.367899 3.843128 4.414494 4.679955 31 C 3.558719 3.090519 2.553833 3.112251 3.643576 32 H 3.132447 4.460836 5.181549 6.618658 7.568239 33 H 1.081515 2.856902 3.537623 4.810541 5.839987 34 H 4.348343 2.645105 1.931030 2.509855 3.072163 35 H 4.877056 2.762447 2.165316 1.092984 2.159909 36 H 8.138793 5.719147 5.868622 4.950109 5.679095 37 H 8.632447 6.514117 6.807171 6.304163 7.042581 38 H 10.122824 8.306495 8.554169 8.274274 8.860751 39 H 8.657359 7.268969 6.957099 7.080299 7.202215 40 H 6.864699 5.126888 4.639014 4.612794 4.771709 41 H 3.905908 3.820642 2.739645 3.875090 3.819101 42 H 5.344984 6.099399 5.431038 6.173130 6.106603 43 H 4.867577 5.044416 4.688193 5.085132 5.397149 44 H 2.736166 1.091211 2.188949 2.810628 4.234435 45 H 3.312050 1.091443 2.178593 2.765428 4.188949 46 H 6.001223 4.198179 2.769847 2.164863 1.091992 47 H 6.785716 4.710426 3.502156 2.169655 1.092017 48 H 5.788074 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236338 5.758852 10.319749 6.777578 27 C 4.886777 7.252654 6.585550 10.596699 7.417953 28 C 6.136827 8.537854 7.935595 11.944008 8.799313 29 C 6.574816 8.974327 8.560677 12.968172 9.573898 30 C 5.854474 8.179289 7.946962 12.750437 9.092523 31 C 4.506562 6.813921 6.585651 11.490632 7.752122 32 H 6.802511 8.040154 7.144459 9.017867 7.252916 33 H 5.688171 7.593796 7.199245 11.311178 8.077974 34 H 2.489651 4.245332 3.229473 7.127373 3.830098 35 H 2.120816 4.259073 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734923 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673578 3.405806 40 H 3.776262 4.027369 2.685753 4.597608 2.150682 41 H 4.924991 7.180647 6.337447 9.864257 6.984476 42 H 7.639958 10.041072 9.638794 13.993274 10.647319 43 H 6.488255 8.719925 8.630992 13.624761 9.850623 44 H 3.343054 5.069802 4.941488 9.816833 6.063081 45 H 2.571584 3.923290 3.505728 8.053013 4.429401 46 H 2.756875 4.791217 4.174164 8.554007 5.068690 47 H 2.695099 4.494744 4.395888 9.426996 5.581282 48 H 3.437675 5.711750 5.399205 10.229403 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038293 9.086714 9.048654 7.955548 6.740574 27 C 8.739248 9.657345 9.422903 8.216271 7.123867 28 C 10.121155 11.043238 10.791147 9.566180 8.494242 29 C 10.854867 11.876024 11.752673 10.586017 9.433948 30 C 10.305436 11.423971 11.461910 10.391405 9.153706 31 C 8.942461 10.082140 10.175732 9.154175 7.887186 32 H 8.052834 8.508268 8.217759 7.430234 6.913413 33 H 9.089793 10.064352 10.129063 9.234511 8.167964 34 H 5.155283 6.041797 5.873076 4.756895 3.574046 35 H 6.798175 8.069726 8.394616 7.545773 6.169705 36 H 2.924862 4.245391 5.261168 5.279944 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327022 9.130455 8.762339 7.500629 6.509476 42 H 11.934172 12.945733 12.796269 11.610245 10.478398 43 H 11.013353 12.183942 12.307590 11.286223 10.016508 44 H 7.009632 8.170397 8.489811 7.732946 6.498105 45 H 5.364687 6.456035 6.741599 6.029160 4.846660 46 H 6.425488 7.411162 7.280468 6.125383 4.893980 47 H 6.780649 7.934309 8.076000 7.110809 5.798550 48 H 7.825733 8.926585 8.916017 7.805443 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533718 5.463796 6.245545 7.015970 7.070916 33 H 3.044625 3.538561 3.906589 3.883845 3.429600 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287389 8.326640 9.605392 10.008482 9.166968 37 H 8.326577 9.166320 10.530274 11.147889 10.474742 38 H 10.060630 10.676271 12.062393 12.863779 12.365114 39 H 8.192205 8.270709 9.572501 10.686771 10.632436 40 H 5.931120 6.198610 7.549460 8.541114 8.353954 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347508 3.694316 4.800466 5.516768 5.290117 47 H 4.007646 4.731059 5.656813 5.990288 5.435599 48 H 2.667873 3.178210 3.938818 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376768 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434431 4.965699 4.924733 0.000000 35 H 2.796607 7.125239 4.720579 3.515377 0.000000 36 H 7.805699 8.861300 8.518289 5.286006 5.201888 37 H 9.093213 8.517800 9.254900 5.684298 6.805403 38 H 11.009680 9.276760 10.904653 7.065826 8.938824 39 H 9.467856 7.465644 9.520384 5.037441 8.088553 40 H 7.143714 6.519415 7.581031 2.783310 5.628341 41 H 3.371838 5.125034 4.127388 3.185703 4.516307 42 H 3.388287 7.774427 4.645857 6.937067 6.028439 43 H 2.134542 7.864221 3.942676 6.556791 4.534058 44 H 2.799575 5.165052 2.694551 3.631026 2.580164 45 H 4.099090 4.604309 3.798730 2.525946 3.094545 46 H 4.288569 7.319558 6.176985 2.624371 3.062927 47 H 4.442128 8.545725 6.759410 3.894346 2.514834 48 H 3.111811 7.776607 5.647071 3.725726 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304745 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866775 10.172365 7.450340 5.536693 42 H 11.070692 12.230975 13.937828 11.671999 9.566240 43 H 9.655708 11.096948 13.091862 11.581514 9.261068 44 H 5.955853 7.009070 8.972992 8.261370 6.070423 45 H 4.829042 5.474465 7.277478 6.600945 4.538224 46 H 5.804403 6.861107 8.438384 6.353527 4.009346 47 H 5.388501 6.968946 8.867611 7.527581 5.133071 48 H 6.710698 8.105498 9.918297 8.070972 5.680775 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522803 6.479793 6.126912 4.755447 4.377548 47 H 4.896046 6.910790 6.020251 4.915507 4.848514 48 H 3.518273 5.183750 4.622195 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937279522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000024 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2793 393. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1616 1397. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000173 -0.000002950 -0.000001209 2 9 -0.000001037 -0.000001319 -0.000000276 3 9 0.000000975 0.000002936 0.000000969 4 8 0.000000325 0.000000959 0.000000213 5 7 -0.000002048 0.000000668 0.000000754 6 7 -0.000002065 0.000001553 0.000001399 7 7 -0.000003184 0.000002191 0.000001769 8 7 0.000000723 -0.000000950 -0.000000687 9 7 0.000001276 0.000001207 0.000000134 10 6 -0.000002528 0.000002116 0.000001604 11 6 -0.000002303 0.000001325 0.000001037 12 6 -0.000001499 -0.000000202 0.000000342 13 6 0.000000074 -0.000000137 0.000000028 14 6 0.000000440 -0.000001209 -0.000000569 15 6 0.000001887 -0.000000853 -0.000000921 16 6 0.000000285 -0.000001407 -0.000000824 17 6 0.000000135 -0.000002612 -0.000001135 18 6 0.000000361 -0.000001516 -0.000000623 19 6 0.000001219 0.000000748 0.000000091 20 6 0.000000642 -0.000000943 -0.000000557 21 6 0.000000191 -0.000001386 -0.000000601 22 6 0.000000277 -0.000000878 -0.000000445 23 6 0.000000932 0.000000202 -0.000000233 24 6 0.000001420 0.000000718 -0.000000172 25 6 0.000001206 0.000000128 -0.000000306 26 6 0.000000001 0.000000391 0.000000216 27 6 0.000000465 0.000001519 0.000000488 28 6 0.000000675 0.000001824 0.000000512 29 6 0.000000032 0.000001185 0.000000521 30 6 -0.000000467 0.000000112 0.000000151 31 6 -0.000000429 -0.000000262 -0.000000010 32 1 -0.000002831 0.000002952 0.000002038 33 1 -0.000002582 0.000000742 0.000001100 34 1 0.000000495 0.000000547 0.000000077 35 1 0.000000149 -0.000001784 -0.000000761 36 1 0.000000036 -0.000003321 -0.000001384 37 1 -0.000000277 -0.000002280 -0.000000878 38 1 0.000000041 -0.000001302 -0.000000539 39 1 0.000001839 0.000001555 0.000000125 40 1 0.000001530 0.000000575 -0.000000209 41 1 0.000000880 0.000002035 0.000000610 42 1 0.000000130 0.000001514 0.000000582 43 1 -0.000000805 -0.000000465 0.000000033 44 1 -0.000001831 -0.000000906 0.000000193 45 1 -0.000001473 -0.000000590 0.000000190 46 1 0.000002276 -0.000000203 -0.000000716 47 1 0.000002314 -0.000001620 -0.000001321 48 1 0.000001954 -0.000000607 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000052 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 50 DE= -1.50D-11 DEPred=-4.32D-12 R= 3.47D+00 Trust test= 3.47D+00 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00197 0.00262 0.00359 0.00446 Eigenvalues --- 0.00746 0.00931 0.01018 0.01435 0.01656 Eigenvalues --- 0.01759 0.01824 0.01940 0.02056 0.02103 Eigenvalues --- 0.02148 0.02155 0.02179 0.02192 0.02201 Eigenvalues --- 0.02209 0.02211 0.02225 0.02234 0.02246 Eigenvalues --- 0.02268 0.02269 0.02287 0.02355 0.02431 Eigenvalues --- 0.02489 0.02819 0.03041 0.03575 0.04523 Eigenvalues --- 0.04880 0.05051 0.05235 0.05514 0.05565 Eigenvalues --- 0.05662 0.05952 0.06731 0.07007 0.07538 Eigenvalues --- 0.08250 0.08521 0.08910 0.09424 0.12720 Eigenvalues --- 0.14427 0.15529 0.15892 0.15961 0.15974 Eigenvalues --- 0.15991 0.15999 0.16001 0.16009 0.16015 Eigenvalues --- 0.16024 0.16060 0.16382 0.17764 0.17875 Eigenvalues --- 0.19019 0.19858 0.21630 0.21993 0.22057 Eigenvalues --- 0.22783 0.22961 0.23110 0.23601 0.23939 Eigenvalues --- 0.24598 0.24629 0.24825 0.24970 0.25109 Eigenvalues --- 0.25168 0.25475 0.25912 0.26602 0.27853 Eigenvalues --- 0.29305 0.30216 0.30386 0.31057 0.31601 Eigenvalues --- 0.33284 0.33994 0.34515 0.34574 0.34694 Eigenvalues --- 0.34716 0.34863 0.34984 0.35408 0.35483 Eigenvalues --- 0.35499 0.35511 0.35544 0.35592 0.35631 Eigenvalues --- 0.35807 0.35912 0.36121 0.36591 0.37604 Eigenvalues --- 0.39054 0.39321 0.40529 0.42398 0.42559 Eigenvalues --- 0.43557 0.43808 0.45814 0.45829 0.46629 Eigenvalues --- 0.46850 0.47059 0.47350 0.47590 0.47866 Eigenvalues --- 0.48177 0.49380 0.50212 0.50992 0.52308 Eigenvalues --- 0.53485 0.53992 0.54277 0.56119 0.60332 Eigenvalues --- 0.64933 0.68452 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.77540478D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17260260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90240 -0.00000 0.00000 0.00001 0.00001 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13702 A41 2.15807 -0.00000 0.00000 -0.00001 -0.00001 2.15806 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00001 0.00001 -3.11257 D5 1.23656 0.00000 0.00000 0.00003 0.00003 1.23659 D6 -0.88328 0.00000 0.00000 0.00003 0.00003 -0.88325 D7 -2.98145 -0.00000 0.00000 0.00003 0.00003 -2.98142 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 0.00000 0.00000 -0.00001 -0.00001 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.214926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947409 6.664828 2 9 0 -2.011692 10.803045 2.889743 3 9 0 2.350276 9.529781 -0.057517 4 8 0 1.107039 8.410718 4.442026 5 7 0 1.134197 11.170576 5.057576 6 7 0 2.182550 10.901299 5.861233 7 7 0 2.702036 12.555238 4.412904 8 7 0 -0.483027 7.355946 6.490642 9 7 0 3.712634 4.225064 12.039474 10 6 0 3.095488 11.755756 5.439696 11 6 0 1.462531 12.152713 4.199056 12 6 0 -0.086769 10.392915 5.137864 13 6 0 -0.045011 9.172802 4.182608 14 6 0 -1.330218 8.307879 4.366045 15 6 0 -1.303467 7.079284 3.446909 16 6 0 -1.463204 7.860781 5.798681 17 6 0 -2.194691 7.255936 8.035767 18 6 0 -0.875979 7.013170 7.769645 19 6 0 2.938061 4.698364 11.320579 20 6 0 0.107495 6.424507 8.696824 21 6 0 -0.142939 6.372198 10.074310 22 6 0 0.779644 5.804014 10.938436 23 6 0 1.975769 5.285847 10.427723 24 6 0 2.242374 5.340220 9.055378 25 6 0 1.310159 5.907491 8.199300 26 6 0 0.060980 9.664512 2.744028 27 6 0 1.175201 9.353324 1.965708 28 6 0 1.265697 9.842701 0.671722 29 6 0 0.286428 10.641183 0.103391 30 6 0 -0.830069 10.957680 0.870880 31 6 0 -0.920393 10.467505 2.162826 32 1 0 4.075824 11.808492 5.891523 33 1 0 0.775080 12.536806 3.457733 34 1 0 0.974042 7.975513 5.303729 35 1 0 -2.195509 8.928118 4.118686 36 1 0 -2.751205 7.051417 8.938318 37 1 0 -1.056998 6.792850 10.479344 38 1 0 0.584475 5.766647 12.004081 39 1 0 3.171343 4.937391 8.667945 40 1 0 1.505776 5.947105 7.134029 41 1 0 1.965576 8.736582 2.373492 42 1 0 0.399766 11.002859 -0.911432 43 1 0 -1.629396 11.578456 0.483725 44 1 0 -0.934999 11.038176 4.903591 45 1 0 -0.171401 10.052864 6.171523 46 1 0 -0.415491 6.478928 3.655517 47 1 0 -2.191289 6.465035 3.611137 48 1 0 -1.283010 7.385910 2.398734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828146 0.000000 3 F 8.713506 5.416116 0.000000 4 O 4.660587 4.226026 4.800398 0.000000 5 N 5.455222 3.838124 5.507743 2.827801 0.000000 6 N 5.987350 5.141117 6.077894 3.061677 1.348118 7 N 7.641752 5.254468 5.409417 4.440936 2.188837 8 N 2.555513 5.213999 7.458656 2.799586 4.384119 9 N 9.343839 12.639435 13.279052 9.057044 10.180147 10 C 7.260183 5.787332 5.977429 4.017283 2.082093 11 C 6.584096 3.950460 5.078019 3.766688 1.345159 12 C 4.072477 2.987906 5.803117 2.416293 1.449815 13 C 4.022178 2.863045 4.882980 1.405450 2.479355 14 C 2.842615 2.978209 5.882770 2.440608 3.840129 15 C 3.723283 3.831241 5.624569 2.928055 5.027437 16 C 1.734137 4.173688 7.184932 2.957886 4.272057 17 C 1.716966 6.252762 9.556587 5.014970 5.939320 18 C 2.539539 6.282232 8.832130 4.118076 5.355385 19 C 8.188732 11.525892 12.375344 8.027995 9.185241 20 C 3.984525 7.575272 9.555694 4.800774 6.068230 21 C 4.696684 8.645383 10.901393 6.118876 7.058551 22 C 6.071703 9.877415 11.715768 7.007528 7.969330 23 C 6.755380 10.156794 11.317751 6.807943 8.011040 24 C 6.293530 9.271170 10.030400 5.656851 7.155665 25 C 4.977561 7.949373 9.076224 4.519348 6.132002 26 C 5.240785 2.369274 3.620454 2.355724 2.961845 27 C 6.417429 3.621024 2.346354 2.650529 3.586605 28 C 7.575731 4.072242 1.343882 4.036203 4.584350 29 C 7.801791 3.615427 2.349590 4.946931 5.054000 30 C 6.868853 2.344344 3.607688 4.795048 4.629480 31 C 5.548994 1.353488 4.062822 3.679077 3.618733 32 H 8.065458 6.861447 6.600085 4.739156 3.123391 33 H 6.732131 3.330862 4.886760 4.254836 2.134255 34 H 4.165815 4.768320 5.749151 0.974487 3.208531 35 H 2.834385 2.249321 6.202164 3.358434 4.122751 36 H 2.452842 7.155897 10.634494 6.078684 6.864691 37 H 4.417753 8.636848 11.407267 6.614360 7.304888 38 H 6.771132 10.732034 12.757797 8.028005 8.818083 39 H 7.120630 9.729202 9.894336 5.846687 7.485808 40 H 4.918506 7.346202 8.078804 3.670866 5.633327 41 H 6.582525 4.511701 2.585917 2.263206 3.717502 42 H 8.834250 4.505995 2.589135 5.989903 6.016359 43 H 7.291718 2.556625 4.508636 5.761144 5.359470 44 H 4.094846 2.295679 6.138476 3.359539 2.079138 45 H 3.531226 3.836603 6.740431 2.705959 2.048107 46 H 4.207423 4.672500 5.544708 2.582345 5.136036 47 H 3.481101 4.401249 6.593748 3.918549 5.940804 48 H 4.619237 3.528297 4.881610 3.307205 5.218815 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480065 6.441604 0.000000 9 N 9.224095 11.339210 7.628599 0.000000 10 C 1.319563 1.359513 5.767893 10.032411 0.000000 11 C 2.201658 1.320655 5.660878 11.374653 2.088853 12 C 2.435473 3.602588 3.348165 10.005502 3.474939 13 C 3.281389 4.363505 2.969823 10.016504 4.256131 14 C 4.615296 5.856734 2.477463 10.048942 5.712045 15 C 5.708684 6.852975 3.164486 10.350846 6.722454 16 C 4.747650 6.427093 1.301697 8.885676 6.006777 17 C 6.097336 8.073764 2.308074 7.753215 7.414442 18 C 5.302280 7.401649 1.381215 6.860054 6.610093 19 C 8.297689 10.464327 6.488056 1.157924 9.187837 20 C 5.691054 7.916406 2.466482 5.385897 6.925259 21 C 6.608379 8.852988 3.731769 4.830890 7.807033 22 C 7.329969 9.584216 4.877059 3.508247 8.427486 23 C 7.240779 9.463063 5.082479 2.596093 8.245842 24 C 6.413403 8.591877 4.250745 3.508570 7.413506 25 C 5.582628 7.776030 2.869329 4.832120 6.708578 26 C 3.968333 4.256362 4.434246 11.372224 4.565979 27 C 4.311160 4.309553 5.216730 11.585266 4.639803 28 C 5.375154 4.839150 6.565198 12.913990 5.453577 29 C 6.067593 5.298176 7.223698 13.977680 6.132637 30 C 5.829466 5.251085 6.683910 13.809481 6.076265 31 C 4.847129 4.747997 5.348185 12.569057 5.340859 32 H 2.099619 2.152030 6.400565 9.769217 1.080735 33 H 3.229964 2.150779 6.133733 12.302867 3.150001 34 H 3.214269 4.975280 1.978806 8.181443 4.336964 35 H 5.108554 6.101518 3.321219 10.943663 6.142903 36 H 6.973664 8.972695 3.350894 7.706274 8.279794 37 H 6.978608 9.172630 4.068938 5.637102 8.201928 38 H 8.164133 10.401682 5.836389 3.487565 9.233946 39 H 6.665098 8.738261 4.893309 3.488210 7.544365 40 H 5.159657 7.245894 2.520737 5.647924 6.256067 41 H 4.110646 4.391322 4.985252 10.809126 4.449013 42 H 7.004115 6.004905 8.298795 14.987981 6.940504 43 H 6.626241 5.929068 7.431473 14.701870 6.849643 44 H 3.264189 3.971181 4.035075 10.905953 4.128820 45 H 2.521350 4.196576 2.733554 9.136840 3.756058 46 H 5.583222 6.871255 2.968443 9.613119 6.584465 47 H 6.623733 7.853536 3.464596 10.531412 7.699699 48 H 6.029674 6.830770 4.169482 11.308902 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525586 0.000000 13 C 3.339584 1.550139 0.000000 14 C 4.755006 2.547399 1.559968 0.000000 15 C 5.827190 3.914055 2.551035 1.534591 0.000000 16 C 5.435016 2.956848 2.518802 1.506661 2.483361 17 C 7.216235 4.762543 4.810648 3.914174 4.677938 18 C 6.680766 4.355662 4.268648 3.669754 4.344325 19 C 10.414441 8.933279 8.936999 8.922575 9.254945 20 C 7.407995 5.334060 5.287205 4.936573 5.475505 21 C 8.397053 6.366932 6.524196 6.143353 6.765297 22 C 9.283941 7.446833 7.594077 7.342832 7.879635 23 C 9.285126 7.636676 7.628463 7.536987 7.918432 24 C 8.402505 6.804524 6.607928 6.600019 6.859465 25 C 7.418083 5.607390 5.350939 5.237107 5.548815 26 C 3.205089 2.506561 1.523983 2.531170 3.006519 27 C 3.592629 3.568738 2.536957 3.623768 3.675460 28 C 4.221018 4.698758 3.806973 4.768907 4.683881 29 C 4.521329 5.054387 4.348103 5.121335 5.137509 30 C 4.214365 4.367906 3.843129 4.414496 4.679955 31 C 3.558720 3.090525 2.553834 3.112253 3.643577 32 H 3.132448 4.460834 5.181557 6.618660 7.568243 33 H 1.081515 2.856902 3.537585 4.810523 5.839950 34 H 4.348324 2.645120 1.931032 2.509847 3.072141 35 H 4.877062 2.762452 2.165318 1.092983 2.159909 36 H 8.138759 5.719116 5.868607 4.950110 5.679111 37 H 8.632391 6.514078 6.807141 6.304156 7.042580 38 H 10.122808 8.306495 8.554156 8.274268 8.860730 39 H 8.657475 7.269079 6.957147 7.080295 7.202142 40 H 6.864802 5.126996 4.639067 4.612791 4.771637 41 H 3.905853 3.820642 2.739643 3.875088 3.819096 42 H 5.344972 6.099404 5.431038 6.173129 6.106601 43 H 4.867594 5.044423 4.688195 5.085134 5.397150 44 H 2.736186 1.091211 2.188953 2.810637 4.234444 45 H 3.312057 1.091443 2.178593 2.765426 4.188946 46 H 6.001186 4.198178 2.769845 2.164864 1.091992 47 H 6.785701 4.710428 3.502155 2.169654 1.092017 48 H 5.788054 4.239800 2.812087 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737142 6.608805 5.702136 0.000000 20 C 3.595722 2.535415 1.474247 4.227974 0.000000 21 C 4.715929 3.024291 2.501934 3.721219 1.401043 22 C 5.973085 4.402299 3.774173 2.455047 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789804 24 C 5.539911 4.939344 3.765102 2.455014 2.421146 25 C 4.155701 3.758858 2.487233 3.722155 1.400442 26 C 3.861021 6.236328 5.758848 10.319760 6.777579 27 C 4.886773 7.252643 6.585541 10.596695 7.417944 28 C 6.136824 8.537845 7.935586 11.944001 8.799304 29 C 6.574813 8.974321 8.560672 12.968174 9.573895 30 C 5.854473 8.179285 7.946963 12.750452 9.092529 31 C 4.506561 6.813916 6.585653 11.490653 7.752131 32 H 6.802490 8.040081 7.144424 9.017931 7.252906 33 H 5.688159 7.593781 7.199245 11.311233 8.077991 34 H 2.489640 4.245314 3.229461 7.127381 3.830094 35 H 2.120816 4.259074 4.328705 9.803653 5.703617 36 H 3.488745 1.079877 2.209917 6.601498 2.936580 37 H 4.818100 2.734933 2.724661 4.588577 2.160809 38 H 6.861879 5.068457 4.649429 2.673531 3.405618 39 H 6.185298 5.879593 4.636444 2.673578 3.405806 40 H 3.776261 4.027359 2.685750 4.597608 2.150682 41 H 4.924985 7.180633 6.337432 9.864243 6.984460 42 H 7.639956 10.041066 9.638788 13.993273 10.647315 43 H 6.488256 8.719924 8.630996 13.624783 9.850633 44 H 3.343056 5.069782 4.941500 9.816901 6.063114 45 H 2.571574 3.923253 3.505733 8.053087 4.429436 46 H 2.756877 4.791231 4.174148 8.553940 5.068655 47 H 2.695099 4.494762 4.395871 9.426921 5.581242 48 H 3.437675 5.711760 5.399194 10.229353 6.521023 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038280 9.086707 9.048663 7.955572 6.740596 27 C 8.739224 9.657325 9.422897 8.216282 7.123878 28 C 10.121132 11.043218 10.791139 9.566187 8.494250 29 C 10.854852 11.876012 11.752673 10.586029 9.433959 30 C 10.305431 11.423972 11.461922 10.391428 9.153726 31 C 8.942459 10.082144 10.175749 9.154203 7.887212 32 H 8.052762 8.508225 8.217801 7.430348 6.913505 33 H 9.089788 10.064364 10.129107 9.234578 8.168021 34 H 5.155260 6.041781 5.873081 4.756922 3.574075 35 H 6.798178 8.069731 8.394620 7.545777 6.169708 36 H 2.924870 4.245395 5.261164 5.279936 4.283619 37 H 1.084667 2.135841 3.386945 3.876037 3.403805 38 H 2.149381 1.084014 2.156797 3.409592 3.875928 39 H 3.875693 3.409749 2.155838 1.084140 2.150518 40 H 3.397679 3.875727 3.392135 2.145337 1.083807 41 H 8.326989 9.130425 8.762324 7.500633 6.509482 42 H 11.934156 12.945720 12.796267 11.610254 10.478407 43 H 11.013355 12.183950 12.307609 11.286249 10.016531 44 H 7.009640 8.170423 8.489871 7.733029 6.498181 45 H 5.364687 6.456058 6.741664 6.029258 4.846753 46 H 6.425464 7.411125 7.280408 6.125308 4.893911 47 H 6.780631 7.934274 8.075933 7.110720 5.798467 48 H 7.825717 8.926559 8.915973 7.805388 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386391 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382243 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533746 5.463834 6.245596 7.016024 7.070963 33 H 3.044566 3.538473 3.906503 3.883784 3.429570 34 H 3.199761 3.616796 5.002694 5.884057 5.638997 35 H 2.742937 4.022164 4.969706 5.021673 4.065931 36 H 7.287378 8.326628 9.605383 10.008475 9.166963 37 H 8.326549 9.166282 10.530240 11.147863 10.474725 38 H 10.060615 10.676242 12.062365 12.863761 12.365109 39 H 8.192242 8.270734 9.572520 10.686793 10.632469 40 H 5.931159 6.198641 7.549484 8.541137 8.353984 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746386 3.990342 4.917412 4.969045 4.034878 45 H 3.457244 4.471193 5.688342 6.113750 5.417503 46 H 3.347504 3.694308 4.800457 5.516761 5.290113 47 H 4.007649 4.731058 5.656814 5.990290 5.435604 48 H 2.667876 3.178212 3.938819 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376803 0.000000 33 H 2.972107 4.165174 0.000000 34 H 4.434432 4.965711 4.924701 0.000000 35 H 2.796610 7.125246 4.720582 3.515371 0.000000 36 H 7.805693 8.861211 8.518274 5.285987 5.201890 37 H 9.093197 8.517665 9.254866 5.684259 6.805405 38 H 11.009678 9.276679 10.904652 7.065802 8.938829 39 H 9.467896 7.465831 9.520477 5.037486 8.088557 40 H 7.143750 6.519572 7.581109 2.783375 5.628342 41 H 3.371838 5.125068 4.127294 3.185695 4.516306 42 H 3.388286 7.774486 4.645800 6.937063 6.028441 43 H 2.134543 7.864269 3.942672 6.556792 4.534062 44 H 2.799585 5.165050 2.694581 3.631040 2.580176 45 H 4.099094 4.604297 3.798742 2.525964 3.094545 46 H 4.288566 7.319555 6.176930 2.624342 3.062927 47 H 4.442134 8.545724 6.759384 3.894320 2.514836 48 H 3.111812 7.776626 5.647030 3.725709 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304768 0.000000 38 H 4.709172 2.464214 0.000000 39 H 6.294345 4.960117 4.302250 0.000000 40 H 4.753614 4.298165 4.959715 2.479221 0.000000 41 H 8.257406 8.866728 10.172325 7.450360 5.536723 42 H 11.070686 12.230949 13.937809 11.672018 9.566260 43 H 9.655707 11.096938 13.091865 11.581549 9.261098 44 H 5.955827 7.009044 8.973003 8.261476 6.070522 45 H 4.828999 5.474422 7.277482 6.601070 4.538347 46 H 5.804421 6.861100 8.438353 6.353436 4.009257 47 H 5.388525 6.968955 8.867588 7.527471 5.132962 48 H 6.710711 8.105495 9.918276 8.070905 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484648 5.966351 4.506584 0.000000 45 H 4.552395 7.169168 6.066648 1.778081 0.000000 46 H 3.522792 6.479785 6.126908 4.755452 4.377543 47 H 4.896041 6.910792 6.020257 4.915518 4.848509 48 H 3.518275 5.183749 4.622194 4.442350 4.752079 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776150 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722498 0.0650733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935866875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000033 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 932. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 -0.000002997 -0.000001371 2 9 -0.000000740 -0.000001392 -0.000000081 3 9 0.000001254 0.000002875 0.000000673 4 8 0.000000889 0.000000247 0.000000366 5 7 -0.000001896 0.000001262 0.000000960 6 7 -0.000001571 0.000000345 0.000000278 7 7 -0.000002349 0.000001269 0.000001235 8 7 -0.000000122 -0.000000949 -0.000000381 9 7 0.000000909 0.000001459 -0.000000181 10 6 -0.000003254 0.000003557 0.000002506 11 6 -0.000003162 0.000001285 0.000001992 12 6 -0.000001432 -0.000001083 0.000000048 13 6 -0.000000819 0.000000839 0.000000018 14 6 0.000001202 -0.000000879 -0.000000608 15 6 0.000001803 -0.000000679 -0.000000560 16 6 0.000000722 -0.000002011 -0.000000634 17 6 0.000000041 -0.000002715 -0.000001090 18 6 0.000000652 -0.000001563 -0.000000725 19 6 0.000001780 0.000000457 0.000000628 20 6 0.000000792 -0.000000939 -0.000000552 21 6 0.000000298 -0.000001654 -0.000000987 22 6 0.000000457 -0.000000862 -0.000000772 23 6 0.000000803 0.000000251 -0.000000413 24 6 0.000001093 0.000000818 0.000000195 25 6 0.000000943 0.000000380 -0.000000157 26 6 -0.000000259 0.000000414 -0.000000001 27 6 0.000000954 0.000001308 0.000000212 28 6 -0.000000122 0.000001935 0.000001252 29 6 0.000000412 0.000001287 0.000000048 30 6 -0.000000169 0.000000005 0.000000207 31 6 -0.000000833 -0.000000301 0.000000337 32 1 -0.000002769 0.000002956 0.000001924 33 1 -0.000002454 0.000000954 0.000000918 34 1 0.000000485 0.000000769 0.000000095 35 1 -0.000000016 -0.000001505 -0.000000887 36 1 0.000000103 -0.000003261 -0.000001386 37 1 -0.000000309 -0.000002277 -0.000000849 38 1 0.000000115 -0.000001359 -0.000000507 39 1 0.000001872 0.000001593 0.000000197 40 1 0.000001534 0.000000586 -0.000000212 41 1 0.000000768 0.000002152 0.000000548 42 1 0.000000098 0.000001497 0.000000691 43 1 -0.000000871 -0.000000447 0.000000075 44 1 -0.000002100 -0.000000716 -0.000000257 45 1 -0.000001370 -0.000000415 0.000000232 46 1 0.000002250 -0.000000135 -0.000000775 47 1 0.000002187 -0.000001719 -0.000001355 48 1 0.000002029 -0.000000640 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000789 RMS 0.000000190 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 24 51 DE= 8.05D-11 DEPred=-4.21D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00240 0.00263 0.00278 0.00431 Eigenvalues --- 0.00723 0.00889 0.01021 0.01452 0.01651 Eigenvalues --- 0.01752 0.01820 0.01936 0.02046 0.02103 Eigenvalues --- 0.02148 0.02156 0.02179 0.02193 0.02201 Eigenvalues --- 0.02207 0.02211 0.02228 0.02234 0.02248 Eigenvalues --- 0.02264 0.02269 0.02286 0.02359 0.02473 Eigenvalues --- 0.02493 0.02804 0.02998 0.03603 0.04523 Eigenvalues --- 0.04822 0.04989 0.05196 0.05457 0.05571 Eigenvalues --- 0.05662 0.05970 0.06644 0.06778 0.07069 Eigenvalues --- 0.08043 0.08497 0.08894 0.09420 0.12541 Eigenvalues --- 0.14260 0.15509 0.15875 0.15956 0.15973 Eigenvalues --- 0.15992 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16033 0.16059 0.16366 0.17512 0.17912 Eigenvalues --- 0.19012 0.19818 0.21859 0.21884 0.22030 Eigenvalues --- 0.22443 0.22940 0.23171 0.23607 0.23951 Eigenvalues --- 0.24558 0.24640 0.24830 0.24936 0.25134 Eigenvalues --- 0.25165 0.25546 0.25911 0.26443 0.27699 Eigenvalues --- 0.29342 0.30301 0.30401 0.31105 0.31590 Eigenvalues --- 0.33301 0.33950 0.34444 0.34572 0.34616 Eigenvalues --- 0.34667 0.34772 0.34983 0.35411 0.35485 Eigenvalues --- 0.35497 0.35530 0.35539 0.35581 0.35641 Eigenvalues --- 0.35816 0.35924 0.36136 0.36458 0.37615 Eigenvalues --- 0.39162 0.39538 0.40461 0.42367 0.42561 Eigenvalues --- 0.43397 0.43967 0.45530 0.45829 0.46636 Eigenvalues --- 0.46785 0.47044 0.47368 0.47584 0.47871 Eigenvalues --- 0.48226 0.49458 0.49796 0.50589 0.52270 Eigenvalues --- 0.53490 0.53910 0.54261 0.56151 0.60321 Eigenvalues --- 0.64941 0.68505 1.30430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.89608535D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37459 0.62541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 -0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 -0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94483 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-8.716685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947389 6.664819 2 9 0 -2.011678 10.803058 2.889765 3 9 0 2.350259 9.529777 -0.057533 4 8 0 1.107037 8.410690 4.442012 5 7 0 1.134219 11.170558 5.057567 6 7 0 2.182595 10.901254 5.861188 7 7 0 2.702039 12.555243 4.412900 8 7 0 -0.483032 7.355940 6.490643 9 7 0 3.712640 4.225112 12.039499 10 6 0 3.095517 11.755732 5.439659 11 6 0 1.462528 12.152724 4.199073 12 6 0 -0.086748 10.392897 5.137865 13 6 0 -0.045006 9.172790 4.182605 14 6 0 -1.330220 8.307879 4.366045 15 6 0 -1.303487 7.079289 3.446903 16 6 0 -1.463207 7.860774 5.798678 17 6 0 -2.194702 7.255915 8.035759 18 6 0 -0.875987 7.013158 7.769643 19 6 0 2.938064 4.698401 11.320599 20 6 0 0.107488 6.424504 8.696827 21 6 0 -0.142969 6.372157 10.074306 22 6 0 0.779617 5.803986 10.938438 23 6 0 1.975769 5.285869 10.427737 24 6 0 2.242395 5.340278 9.055398 25 6 0 1.310178 5.907537 8.199314 26 6 0 0.060982 9.664507 2.744027 27 6 0 1.175196 9.353315 1.965698 28 6 0 1.265687 9.842700 0.671716 29 6 0 0.286423 10.641196 0.103397 30 6 0 -0.830067 10.957697 0.870895 31 6 0 -0.920388 10.467513 2.162837 32 1 0 4.075865 11.808456 5.891461 33 1 0 0.775059 12.536840 3.457779 34 1 0 0.974046 7.975498 5.303723 35 1 0 -2.195506 8.928129 4.118693 36 1 0 -2.751219 7.051393 8.938308 37 1 0 -1.057048 6.792770 10.479333 38 1 0 0.584430 5.766592 12.004079 39 1 0 3.171385 4.937489 8.667974 40 1 0 1.505814 5.947179 7.134047 41 1 0 1.965568 8.736564 2.373474 42 1 0 0.399758 11.002879 -0.911424 43 1 0 -1.629391 11.578483 0.483751 44 1 0 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6.252758 9.556594 5.014978 5.939341 18 C 2.539539 6.282225 8.832141 4.118083 5.355395 19 C 8.188734 11.525873 12.375362 8.027995 9.185218 20 C 3.984525 7.575260 9.555708 4.800779 6.068229 21 C 4.696682 8.645380 10.901418 6.118895 7.058578 22 C 6.071701 9.877408 11.715793 7.007543 7.969345 23 C 6.755381 10.156778 11.317768 6.807944 8.011023 24 C 6.293533 9.271145 10.030406 5.656836 7.155618 25 C 4.977565 7.949350 9.076227 4.519331 6.131959 26 C 5.240789 2.369273 3.620454 2.355725 2.961840 27 C 6.417433 3.621024 2.346354 2.650531 3.586601 28 C 7.575732 4.072242 1.343883 4.036206 4.584341 29 C 7.801791 3.615427 2.349589 4.946933 5.053987 30 C 6.868852 2.344345 3.607687 4.795049 4.629466 31 C 5.548994 1.353488 4.062822 3.679078 3.618721 32 H 8.065498 6.861427 6.600047 4.739162 3.123391 33 H 6.732135 3.330847 4.886829 4.254884 2.134255 34 H 4.165826 4.768316 5.749157 0.974487 3.208528 35 H 2.834384 2.249315 6.202163 3.358433 4.122747 36 H 2.452842 7.155892 10.634501 6.078693 6.864713 37 H 4.417749 8.636855 11.407300 6.614392 7.304945 38 H 6.771129 10.732031 12.757828 8.028028 8.818114 39 H 7.120634 9.729170 9.894333 5.846658 7.485735 40 H 4.918512 7.346172 8.078794 3.670826 5.633253 41 H 6.582532 4.511701 2.585917 2.263210 3.717503 42 H 8.834250 4.505995 2.589134 5.989905 6.016345 43 H 7.291714 2.556625 4.508636 5.761144 5.359453 44 H 4.094859 2.295668 6.138471 3.359539 2.079135 45 H 3.531254 3.836599 6.740429 2.705961 2.048109 46 H 4.207407 4.672500 5.544721 2.582346 5.136043 47 H 3.481081 4.401242 6.593750 3.918549 5.940806 48 H 4.619227 3.528298 4.881609 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480070 6.441617 0.000000 9 N 9.224068 11.339198 7.628601 0.000000 10 C 1.319563 1.359513 5.767907 10.032396 0.000000 11 C 2.201658 1.320655 5.660886 11.374635 2.088853 12 C 2.435475 3.602588 3.348157 10.005472 3.474940 13 C 3.281377 4.363516 2.969823 10.016497 4.256132 14 C 4.615291 5.856740 2.477465 10.048946 5.712047 15 C 5.708674 6.852989 3.164496 10.350873 6.722458 16 C 4.747662 6.427106 1.301697 8.885677 6.006793 17 C 6.097375 8.073788 2.308074 7.753217 7.414479 18 C 5.302302 7.401668 1.381215 6.860056 6.610119 19 C 8.297668 10.464319 6.488058 1.157923 9.187827 20 C 5.691064 7.916418 2.466482 5.385898 6.925276 21 C 6.608429 8.853030 3.731771 4.830890 7.807089 22 C 7.330004 9.584248 4.877061 3.508247 8.427529 23 C 7.240766 9.463061 5.082480 2.596094 8.245841 24 C 6.413346 8.591843 4.250743 3.508571 7.413463 25 C 5.582576 7.776001 2.869325 4.832122 6.708541 26 C 3.968309 4.256369 4.434248 11.372221 4.565967 27 C 4.311126 4.309569 5.216737 11.585273 4.639789 28 C 5.375116 4.839158 6.565204 12.913999 5.453554 29 C 6.067558 5.298169 7.223703 13.977683 6.132609 30 C 5.829437 5.251068 6.683910 13.809475 6.076238 31 C 4.847105 4.747986 5.348183 12.569048 5.340839 32 H 2.099620 2.152030 6.400582 9.769207 1.080735 33 H 3.229965 2.150778 6.133741 12.302850 3.150000 34 H 3.214250 4.975298 1.978814 8.181441 4.336968 35 H 5.108549 6.101513 3.321218 10.943661 6.142900 36 H 6.973709 8.972720 3.350894 7.706278 8.279835 37 H 6.978695 9.172700 4.068944 5.637101 8.202018 38 H 8.164190 10.401733 5.836393 3.487564 9.234011 39 H 6.665002 8.738199 4.893306 3.488211 7.544284 40 H 5.159560 7.245834 2.520731 5.647925 6.255989 41 H 4.110613 4.391351 4.985263 10.809140 4.449006 42 H 7.004078 6.004895 8.298800 14.987986 6.940473 43 H 6.626213 5.929044 7.431471 14.701859 6.849613 44 H 3.264195 3.971170 4.035063 10.905919 4.128818 45 H 2.521362 4.196575 2.733545 9.136803 3.756064 46 H 5.583214 6.871283 2.968454 9.613151 6.584477 47 H 6.623729 7.853548 3.464612 10.531453 7.699705 48 H 6.029654 6.830778 4.169490 11.308927 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339601 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827207 3.914052 2.551035 1.534591 0.000000 16 C 5.435026 2.956850 2.518804 1.506661 2.483360 17 C 7.216248 4.762554 4.810655 3.914175 4.677934 18 C 6.680775 4.355662 4.268651 3.669756 4.344331 19 C 10.414426 8.933251 8.936992 8.922578 9.254971 20 C 7.407998 5.334049 5.287204 4.936575 5.475518 21 C 8.397080 6.366943 6.524208 6.143357 6.765303 22 C 9.283958 7.446834 7.594085 7.342836 7.879646 23 C 9.285116 7.636652 7.628457 7.536990 7.918455 24 C 8.402470 6.804479 6.607909 6.600020 6.859494 25 C 7.418052 5.607345 5.350920 5.237107 5.548843 26 C 3.205108 2.506558 1.523983 2.531170 3.006519 27 C 3.592661 3.568736 2.536958 3.623769 3.675463 28 C 4.221043 4.698754 3.806972 4.768907 4.683883 29 C 4.521339 5.054382 4.348103 5.121335 5.137512 30 C 4.214362 4.367900 3.843128 4.414494 4.679956 31 C 3.558719 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460836 5.181553 6.618662 7.568243 33 H 1.081515 2.856902 3.537613 4.810536 5.839977 34 H 4.348343 2.645111 1.931031 2.509852 3.072154 35 H 4.877058 2.762448 2.165317 1.092984 2.159909 36 H 8.138771 5.719128 5.868614 4.950110 5.679105 37 H 8.632441 6.514114 6.807166 6.304163 7.042578 38 H 10.122839 8.306508 8.554170 8.274273 8.860737 39 H 8.657418 7.269015 6.957118 7.080295 7.202179 40 H 6.864746 5.126929 4.639032 4.612789 4.771675 41 H 3.905895 3.820641 2.739645 3.875090 3.819101 42 H 5.344979 6.099399 5.431038 6.173129 6.106604 43 H 4.867580 5.044417 4.688193 5.085131 5.397150 44 H 2.736171 1.091211 2.188949 2.810629 4.234436 45 H 3.312051 1.091443 2.178593 2.765428 4.188948 46 H 6.001216 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715931 3.024287 2.501934 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539910 4.939348 3.765103 2.455015 2.421146 25 C 4.155700 3.758863 2.487233 3.722156 1.400442 26 C 3.861023 6.236333 5.758851 10.319757 6.777581 27 C 4.886776 7.252650 6.585549 10.596702 7.417953 28 C 6.136827 8.537850 7.935594 11.944010 8.799312 29 C 6.574815 8.974324 8.560677 12.968178 9.573899 30 C 5.854472 8.179284 7.946963 12.750447 9.092527 31 C 4.506560 6.813916 6.585652 11.490644 7.752127 32 H 6.802508 8.040127 7.144458 9.017927 7.252932 33 H 5.688167 7.593784 7.199249 11.311218 8.077990 34 H 2.489647 4.245325 3.229471 7.127379 3.830099 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734924 2.724660 4.588577 2.160809 38 H 6.861881 5.068453 4.649429 2.673531 3.405619 39 H 6.185297 5.879599 4.636445 2.673579 3.405806 40 H 3.776259 4.027368 2.685752 4.597609 2.150682 41 H 4.924991 7.180644 6.337444 9.864257 6.984474 42 H 7.639957 10.041068 9.638793 13.993278 10.647320 43 H 6.488254 8.719920 8.630993 13.624774 9.850627 44 H 3.343053 5.069787 4.941493 9.816869 6.063099 45 H 2.571581 3.923271 3.505733 8.053052 4.429422 46 H 2.756874 4.791224 4.174154 8.553971 5.068669 47 H 2.695100 4.494758 4.395881 9.426961 5.581263 48 H 3.437675 5.711757 5.399199 10.229375 6.521034 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038293 9.086717 9.048661 7.955559 6.740583 27 C 8.739244 9.657343 9.422905 8.216278 7.123873 28 C 10.121151 11.043236 10.791148 9.566185 8.494246 29 C 10.854866 11.876024 11.752677 10.586023 9.433953 30 C 10.305438 11.423976 11.461918 10.391415 9.153714 31 C 8.942464 10.082146 10.175742 9.154186 7.887195 32 H 8.052832 8.508283 8.217806 7.430305 6.913469 33 H 9.089804 10.064373 10.129097 9.234550 8.167996 34 H 5.155279 6.041795 5.873081 4.756907 3.574059 35 H 6.798179 8.069730 8.394619 7.545773 6.169705 36 H 2.924863 4.245391 5.261168 5.279944 4.283627 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762337 7.500634 6.509481 42 H 11.934170 12.945733 12.796272 11.610250 10.478402 43 H 11.013357 12.183949 12.307600 11.286233 10.016516 44 H 7.009644 8.170418 8.489843 7.732983 6.498137 45 H 5.364698 6.456056 6.741634 6.029204 4.846701 46 H 6.425471 7.411139 7.280435 6.125344 4.893944 47 H 6.780638 7.934290 8.075968 7.110768 5.798513 48 H 7.825723 8.926569 8.915992 7.805414 6.523580 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463809 6.245561 7.015986 7.070929 33 H 3.044609 3.538537 3.906565 3.883826 3.429590 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022164 4.969704 5.021671 4.065927 36 H 7.287383 8.326636 9.605388 10.008477 9.166961 37 H 8.326573 9.166312 10.530267 11.147885 10.474741 38 H 10.060631 10.676266 12.062389 12.863779 12.365118 39 H 8.192219 8.270719 9.572509 10.686780 10.632449 40 H 5.931133 6.198621 7.549469 8.541121 8.353963 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917407 4.969038 4.034870 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347509 3.694317 4.800468 5.516771 5.290119 47 H 4.007646 4.731059 5.656814 5.990288 5.435599 48 H 2.667873 3.178209 3.938817 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965711 4.924728 0.000000 35 H 2.796606 7.125243 4.720578 3.515375 0.000000 36 H 7.805692 8.861263 8.518272 5.285998 5.201888 37 H 9.093212 8.517773 9.254900 5.684288 6.805408 38 H 11.009685 9.276763 10.904671 7.065822 8.938829 39 H 9.467871 7.465741 9.520433 5.037459 8.088553 40 H 7.143725 6.519490 7.581067 2.783333 5.628338 41 H 3.371838 5.125047 4.127363 3.185702 4.516307 42 H 3.388287 7.774443 4.645839 6.937066 6.028438 43 H 2.134542 7.864233 3.942673 6.556791 4.534057 44 H 2.799577 5.165051 2.694559 3.631031 2.580167 45 H 4.099091 4.604305 3.798733 2.525953 3.094547 46 H 4.288570 7.319562 6.176972 2.624359 3.062927 47 H 4.442128 8.545729 6.759402 3.894337 2.514833 48 H 3.111812 7.776613 5.647059 3.725716 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866764 10.172356 7.450349 5.536705 42 H 11.070687 12.230971 13.937827 11.672007 9.566246 43 H 9.655702 11.096949 13.091869 11.581527 9.261076 44 H 5.955834 7.009071 8.973009 8.261414 6.070460 45 H 4.829018 5.474462 7.277493 6.600998 4.538271 46 H 5.804413 6.861098 8.438363 6.353481 4.009304 47 H 5.388519 6.968947 8.867596 7.527533 5.133025 48 H 6.710708 8.105495 9.918284 8.070937 5.680742 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966344 4.506575 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522804 6.479795 6.126914 4.755448 4.377546 47 H 4.896045 6.910790 6.020251 4.915509 4.848513 48 H 3.518272 5.183750 4.622196 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933713922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000002 -0.000015 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3411 1985. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2590 2472. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000042 -0.000002969 -0.000001254 2 9 -0.000001034 -0.000001284 -0.000000236 3 9 0.000001047 0.000002898 0.000000912 4 8 0.000000421 0.000000886 0.000000205 5 7 -0.000002017 0.000000629 0.000000923 6 7 -0.000002173 0.000001548 0.000001192 7 7 -0.000002764 0.000002224 0.000001690 8 7 0.000000579 -0.000000861 -0.000000441 9 7 0.000001333 0.000001221 0.000000196 10 6 -0.000002608 0.000002165 0.000001625 11 6 -0.000002622 0.000001177 0.000001281 12 6 -0.000001403 -0.000000210 0.000000283 13 6 -0.000000070 -0.000000044 -0.000000003 14 6 0.000000525 -0.000001111 -0.000000648 15 6 0.000001870 -0.000000893 -0.000000905 16 6 0.000000545 -0.000001551 -0.000000744 17 6 0.000000261 -0.000002685 -0.000001174 18 6 0.000000474 -0.000001517 -0.000000797 19 6 0.000001069 0.000000790 -0.000000070 20 6 0.000000605 -0.000000921 -0.000000603 21 6 0.000000212 -0.000001464 -0.000000692 22 6 0.000000401 -0.000000906 -0.000000439 23 6 0.000000942 0.000000215 -0.000000160 24 6 0.000001395 0.000000718 -0.000000108 25 6 0.000001161 0.000000189 -0.000000249 26 6 -0.000000024 0.000000392 0.000000187 27 6 0.000000444 0.000001511 0.000000517 28 6 0.000000530 0.000001886 0.000000585 29 6 0.000000079 0.000001169 0.000000506 30 6 -0.000000446 0.000000117 0.000000163 31 6 -0.000000350 -0.000000304 -0.000000019 32 1 -0.000002824 0.000002948 0.000002010 33 1 -0.000002615 0.000000825 0.000001046 34 1 0.000000485 0.000000533 0.000000095 35 1 0.000000119 -0.000001736 -0.000000745 36 1 0.000000001 -0.000003302 -0.000001379 37 1 -0.000000285 -0.000002285 -0.000000860 38 1 0.000000046 -0.000001290 -0.000000567 39 1 0.000001832 0.000001565 0.000000137 40 1 0.000001532 0.000000553 -0.000000178 41 1 0.000000877 0.000002026 0.000000593 42 1 0.000000127 0.000001521 0.000000589 43 1 -0.000000805 -0.000000453 0.000000038 44 1 -0.000001839 -0.000000913 0.000000162 45 1 -0.000001490 -0.000000583 0.000000158 46 1 0.000002259 -0.000000188 -0.000000720 47 1 0.000002295 -0.000001629 -0.000001319 48 1 0.000001947 -0.000000609 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000025 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 52 DE= -2.00D-11 DEPred=-8.72D-11 R= 2.30D-01 Trust test= 2.30D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00203 0.00276 0.00398 0.00538 Eigenvalues --- 0.00723 0.00904 0.01031 0.01497 0.01653 Eigenvalues --- 0.01753 0.01823 0.01940 0.02050 0.02102 Eigenvalues --- 0.02148 0.02156 0.02178 0.02193 0.02201 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02247 Eigenvalues --- 0.02268 0.02270 0.02287 0.02365 0.02459 Eigenvalues --- 0.02490 0.02853 0.03010 0.03608 0.04517 Eigenvalues --- 0.04916 0.05101 0.05170 0.05497 0.05575 Eigenvalues --- 0.05664 0.05971 0.06740 0.06971 0.07879 Eigenvalues --- 0.08502 0.08549 0.08923 0.09449 0.12808 Eigenvalues --- 0.14344 0.15523 0.15890 0.15955 0.15975 Eigenvalues --- 0.15992 0.16000 0.16003 0.16010 0.16018 Eigenvalues --- 0.16046 0.16057 0.16346 0.17653 0.17843 Eigenvalues --- 0.19060 0.20102 0.21816 0.21980 0.22049 Eigenvalues --- 0.22794 0.22938 0.23157 0.23633 0.24008 Eigenvalues --- 0.24536 0.24634 0.24835 0.24967 0.25114 Eigenvalues --- 0.25172 0.25550 0.25928 0.26815 0.27697 Eigenvalues --- 0.29332 0.30117 0.30377 0.31013 0.31838 Eigenvalues --- 0.33321 0.34035 0.34400 0.34571 0.34610 Eigenvalues --- 0.34690 0.34876 0.34976 0.35395 0.35484 Eigenvalues --- 0.35500 0.35539 0.35550 0.35609 0.35645 Eigenvalues --- 0.35818 0.35927 0.36142 0.36773 0.38145 Eigenvalues --- 0.39201 0.39353 0.40579 0.42436 0.42554 Eigenvalues --- 0.43459 0.43897 0.45717 0.45829 0.46652 Eigenvalues --- 0.46841 0.47028 0.47345 0.47628 0.47914 Eigenvalues --- 0.48182 0.49252 0.50196 0.51706 0.52621 Eigenvalues --- 0.53523 0.54143 0.54270 0.56192 0.60324 Eigenvalues --- 0.64883 0.68497 1.30508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-9.06287984D-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: 0.96315 0.03685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 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D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 -0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 -0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.066513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947355 6.664806 2 9 0 -2.011678 10.803066 2.889770 3 9 0 2.350253 9.529781 -0.057535 4 8 0 1.107033 8.410684 4.442007 5 7 0 1.134224 11.170546 5.057575 6 7 0 2.182594 10.901237 5.861201 7 7 0 2.702058 12.555218 4.412912 8 7 0 -0.483032 7.355944 6.490641 9 7 0 3.712652 4.225150 12.039506 10 6 0 3.095525 11.755707 5.439675 11 6 0 1.462545 12.152709 4.199080 12 6 0 -0.086748 10.392893 5.137867 13 6 0 -0.045009 9.172788 4.182603 14 6 0 -1.330224 8.307879 4.366042 15 6 0 -1.303497 7.079294 3.446894 16 6 0 -1.463211 7.860767 5.798674 17 6 0 -2.194710 7.255886 8.035747 18 6 0 -0.875989 7.013150 7.769637 19 6 0 2.938074 4.698431 11.320605 20 6 0 0.107488 6.424505 8.696823 21 6 0 -0.142967 6.372169 10.074304 22 6 0 0.779623 5.804008 10.938438 23 6 0 1.975775 5.285889 10.427739 24 6 0 2.242399 5.340288 9.055399 25 6 0 1.310178 5.907538 8.199312 26 6 0 0.060978 9.664509 2.744027 27 6 0 1.175191 9.353316 1.965696 28 6 0 1.265683 9.842705 0.671715 29 6 0 0.286420 10.641205 0.103399 30 6 0 -0.830068 10.957708 0.870900 31 6 0 -0.920389 10.467520 2.162841 32 1 0 4.075871 11.808423 5.891481 33 1 0 0.775082 12.536828 3.457782 34 1 0 0.974042 7.975494 5.303719 35 1 0 -2.195510 8.928132 4.118694 36 1 0 -2.751229 7.051351 8.938292 37 1 0 -1.057046 6.792784 10.479328 38 1 0 0.584439 5.766621 12.004080 39 1 0 3.171389 4.937498 8.667977 40 1 0 1.505812 5.947172 7.134045 41 1 0 1.965562 8.736561 2.373469 42 1 0 0.399755 11.002891 -0.911421 43 1 0 -1.629390 11.578497 0.483758 44 1 0 -0.934972 11.038165 4.903599 45 1 0 -0.171378 10.052840 6.171525 46 1 0 -0.415530 6.478921 3.655493 47 1 0 -2.191329 6.465057 3.611118 48 1 0 -1.283037 7.385928 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828158 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226024 4.800401 0.000000 5 N 5.455263 3.838114 5.507739 2.827809 0.000000 6 N 5.987400 5.141104 6.077865 3.061665 1.348118 7 N 7.641793 5.254455 5.409430 4.440958 2.188837 8 N 2.555513 5.213988 7.458665 2.799586 4.384106 9 N 9.343841 12.639407 13.279068 9.057039 10.180088 10 C 7.260231 5.787318 5.977415 4.017289 2.082093 11 C 6.584132 3.950450 5.078046 3.766716 1.345158 12 C 4.072515 2.987898 5.803114 2.416295 1.449815 13 C 4.022194 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723257 3.831238 5.624571 2.928054 5.027437 16 C 1.734138 4.173686 7.184935 2.957889 4.272064 17 C 1.716966 6.252764 9.556595 5.014980 5.939349 18 C 2.539539 6.282225 8.832140 4.118082 5.355388 19 C 8.188734 11.525865 12.375360 8.027991 9.185188 20 C 3.984525 7.575257 9.555706 4.800777 6.068214 21 C 4.696682 8.645372 10.901414 6.118890 7.058556 22 C 6.071701 9.877399 11.715789 7.007538 7.969318 23 C 6.755381 10.156771 11.317766 6.807940 8.010996 24 C 6.293532 9.271143 10.030407 5.656835 7.155596 25 C 4.977564 7.949350 9.076229 4.519331 6.131943 26 C 5.240795 2.369273 3.620454 2.355725 2.961842 27 C 6.417436 3.621024 2.346354 2.650531 3.586603 28 C 7.575735 4.072242 1.343883 4.036205 4.584344 29 C 7.801796 3.615427 2.349590 4.946933 5.053992 30 C 6.868859 2.344345 3.607688 4.795048 4.629470 31 C 5.549003 1.353488 4.062822 3.679077 3.618725 32 H 8.065509 6.861433 6.600058 4.739156 3.123391 33 H 6.732160 3.330856 4.886814 4.254873 2.134255 34 H 4.165829 4.768315 5.749157 0.974487 3.208521 35 H 2.834386 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155901 10.634502 6.078696 6.864727 37 H 4.417749 8.636844 11.407293 6.614385 7.304921 38 H 6.771130 10.732019 12.757822 8.028021 8.818083 39 H 7.120633 9.729170 9.894337 5.846659 7.485716 40 H 4.918511 7.346177 8.078799 3.670829 5.633245 41 H 6.582533 4.511701 2.585917 2.263210 3.717504 42 H 8.834254 4.505995 2.589134 5.989905 6.016350 43 H 7.291723 2.556625 4.508636 5.761144 5.359458 44 H 4.094887 2.295664 6.138467 3.359539 2.079136 45 H 3.531273 3.836594 6.740431 2.705964 2.048108 46 H 4.207396 4.672499 5.544716 2.582346 5.136041 47 H 3.481061 4.401243 6.593748 3.918549 5.940805 48 H 4.619216 3.528296 4.881608 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480051 6.441599 0.000000 9 N 9.224027 11.339148 7.628601 0.000000 10 C 1.319563 1.359513 5.767886 10.032343 0.000000 11 C 2.201658 1.320655 5.660872 11.374597 2.088853 12 C 2.435474 3.602588 3.348149 10.005455 3.474940 13 C 3.281378 4.363513 2.969819 10.016490 4.256131 14 C 4.615289 5.856738 2.477466 10.048947 5.712045 15 C 5.708674 6.852985 3.164505 10.350887 6.722455 16 C 4.747658 6.427104 1.301697 8.885677 6.006788 17 C 6.097378 8.073796 2.308074 7.753217 7.414483 18 C 5.302290 7.401658 1.381215 6.860055 6.610105 19 C 8.297628 10.464273 6.488057 1.157923 9.187778 20 C 5.691040 7.916396 2.466482 5.385898 6.925250 21 C 6.608398 8.853000 3.731769 4.830890 7.807054 22 C 7.329966 9.584210 4.877060 3.508247 8.427486 23 C 7.240730 9.463021 5.082480 2.596094 8.245797 24 C 6.413316 8.591809 4.250745 3.508571 7.413426 25 C 5.582553 7.775976 2.869328 4.832122 6.708512 26 C 3.968315 4.256369 4.434245 11.372215 4.565971 27 C 4.311134 4.309566 5.216735 11.585269 4.639794 28 C 5.375126 4.839158 6.565202 12.913995 5.453562 29 C 6.067567 5.298174 7.223701 13.977678 6.132619 30 C 5.829445 5.251076 6.683907 13.809468 6.076247 31 C 4.847111 4.747992 5.348181 12.569040 5.340845 32 H 2.099620 2.152030 6.400559 9.769144 1.080735 33 H 3.229964 2.150778 6.133730 12.302816 3.150000 34 H 3.214242 4.975283 1.978811 8.181436 4.336955 35 H 5.108548 6.101515 3.321217 10.943659 6.142899 36 H 6.973716 8.972733 3.350893 7.706276 8.279843 37 H 6.978663 9.172672 4.068940 5.637102 8.201985 38 H 8.164149 10.401691 5.836390 3.487564 9.233965 39 H 6.664975 8.738164 4.893309 3.488211 7.544247 40 H 5.159547 7.245815 2.520736 5.647925 6.255969 41 H 4.110621 4.391343 4.985260 10.809137 4.449008 42 H 7.004088 6.004901 8.298798 14.987981 6.940484 43 H 6.626221 5.929054 7.431469 14.701852 6.849623 44 H 3.264194 3.971172 4.035059 10.905905 4.128819 45 H 2.521361 4.196576 2.733535 9.136787 3.756063 46 H 5.583213 6.871275 2.968466 9.613171 6.584472 47 H 6.623727 7.853545 3.464622 10.531472 7.699702 48 H 6.029656 6.830776 4.169498 11.308942 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339598 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827204 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956853 2.518805 1.506662 2.483360 17 C 7.216259 4.762565 4.810659 3.914175 4.677929 18 C 6.680770 4.355661 4.268650 3.669757 4.344335 19 C 10.414391 8.933235 8.936986 8.922580 9.254985 20 C 7.407981 5.334042 5.287201 4.936576 5.475526 21 C 8.397057 6.366930 6.524201 6.143355 6.765310 22 C 9.283929 7.446818 7.594077 7.342835 7.879656 23 C 9.285085 7.636638 7.628452 7.536991 7.918467 24 C 8.402445 6.804469 6.607907 6.600024 6.859508 25 C 7.418034 5.607340 5.350920 5.237111 5.548855 26 C 3.205106 2.506558 1.523983 2.531169 3.006518 27 C 3.592656 3.568736 2.536958 3.623769 3.675461 28 C 4.221040 4.698753 3.806972 4.768907 4.683881 29 C 4.521340 5.054382 4.348103 5.121335 5.137510 30 C 4.214366 4.367899 3.843128 4.414494 4.679955 31 C 3.558723 3.090519 2.553833 3.112251 3.643575 32 H 3.132447 4.460835 5.181552 6.618658 7.568241 33 H 1.081515 2.856902 3.537609 4.810536 5.839973 34 H 4.348331 2.645109 1.931030 2.509853 3.072158 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138788 5.719143 5.868619 4.950110 5.679098 37 H 8.632418 6.514098 6.807157 6.304159 7.042582 38 H 10.122806 8.306489 8.554161 8.274271 8.860747 39 H 8.657393 7.269008 6.957117 7.080300 7.202194 40 H 6.864734 5.126930 4.639036 4.612796 4.771687 41 H 3.905886 3.820642 2.739645 3.875090 3.819099 42 H 5.344981 6.099398 5.431038 6.173129 6.106602 43 H 4.867587 5.044416 4.688193 5.085132 5.397149 44 H 2.736172 1.091211 2.188950 2.810632 4.234438 45 H 3.312052 1.091443 2.178593 2.765426 4.188948 46 H 6.001210 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400441 26 C 3.861023 6.236336 5.758851 10.319752 6.777578 27 C 4.886776 7.252652 6.585548 10.596698 7.417951 28 C 6.136827 8.537852 7.935593 11.944007 8.799311 29 C 6.574815 8.974326 8.560676 12.968173 9.573897 30 C 5.854474 8.179289 7.946963 12.750441 9.092525 31 C 4.506561 6.813921 6.585652 11.490638 7.752124 32 H 6.802501 8.040127 7.144441 9.017868 7.252901 33 H 5.688169 7.593798 7.199246 11.311188 8.077977 34 H 2.489647 4.245327 3.229470 7.127375 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734928 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673531 3.405619 39 H 6.185299 5.879596 4.636445 2.673578 3.405806 40 H 3.776263 4.027364 2.685752 4.597609 2.150682 41 H 4.924990 7.180644 6.337443 9.864254 6.984472 42 H 7.639957 10.041071 9.638792 13.993274 10.647318 43 H 6.488255 8.719925 8.630993 13.624767 9.850625 44 H 3.343061 5.069805 4.941498 9.816856 6.063096 45 H 2.571582 3.923283 3.505732 8.053037 4.429414 46 H 2.756875 4.791219 4.174159 8.553990 5.068681 47 H 2.695099 4.494748 4.395884 9.426978 5.581272 48 H 3.437675 5.711752 5.399202 10.229390 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038287 9.086710 9.048657 7.955558 6.740583 27 C 8.739239 9.657337 9.422901 8.216278 7.123874 28 C 10.121146 11.043231 10.791145 9.566185 8.494248 29 C 10.854860 11.876018 11.752673 10.586023 9.433954 30 C 10.305431 11.423969 11.461913 10.391414 9.153715 31 C 8.942457 10.082138 10.175736 9.154185 7.887196 32 H 8.052792 8.508233 8.217754 7.430260 6.913435 33 H 9.089785 10.064348 10.129071 9.234529 8.167981 34 H 5.155273 6.041789 5.873077 4.756905 3.574058 35 H 6.798174 8.069726 8.394617 7.545775 6.169707 36 H 2.924866 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130445 8.762335 7.500634 6.509482 42 H 11.934164 12.945727 12.796269 11.610250 10.478404 43 H 11.013350 12.183941 12.307595 11.286232 10.016517 44 H 7.009635 8.170406 8.489832 7.732977 6.498135 45 H 5.364684 6.456040 6.741621 6.029196 4.846696 46 H 6.425482 7.411153 7.280452 6.125362 4.893960 47 H 6.780648 7.934303 8.075984 7.110784 5.798526 48 H 7.825729 8.926579 8.916005 7.805428 6.523593 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533733 5.463816 6.245572 7.015998 7.070940 33 H 3.044603 3.538524 3.906553 3.883820 3.429590 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287387 8.326638 9.605390 10.008481 9.166967 37 H 8.326564 9.166304 10.530260 11.147877 10.474732 38 H 10.060622 10.676259 12.062381 12.863770 12.365108 39 H 8.192220 8.270721 9.572512 10.686782 10.632450 40 H 5.931138 6.198626 7.549474 8.541127 8.353968 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969033 4.034865 45 H 3.457243 4.471194 5.688340 6.113747 5.417497 46 H 3.347506 3.694313 4.800463 5.516766 5.290116 47 H 4.007646 4.731058 5.656812 5.990288 5.435599 48 H 2.667872 3.178209 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965698 4.924716 0.000000 35 H 2.796607 7.125241 4.720583 3.515375 0.000000 36 H 7.805698 8.861268 8.518293 5.286000 5.201889 37 H 9.093202 8.517735 9.254882 5.684282 6.805401 38 H 11.009675 9.276709 10.904643 7.065815 8.938824 39 H 9.467872 7.465697 9.520412 5.037459 8.088556 40 H 7.143730 6.519466 7.581058 2.783337 5.628343 41 H 3.371838 5.125052 4.127348 3.185702 4.516307 42 H 3.388287 7.774457 4.645833 6.937067 6.028439 43 H 2.134542 7.864245 3.942677 6.556791 4.534059 44 H 2.799572 5.165051 2.694561 3.631031 2.580169 45 H 4.099088 4.604305 3.798734 2.525954 3.094542 46 H 4.288568 7.319557 6.176964 2.624364 3.062927 47 H 4.442128 8.545724 6.759401 3.894340 2.514834 48 H 3.111810 7.776614 5.647055 3.725722 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304757 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866757 10.172350 7.450352 5.536709 42 H 11.070691 12.230962 13.937818 11.672010 9.566252 43 H 9.655709 11.096939 13.091858 11.581528 9.261082 44 H 5.955856 7.009060 8.972993 8.261409 6.070464 45 H 4.829034 5.474445 7.277474 6.600992 4.538273 46 H 5.804406 6.861107 8.438377 6.353501 4.009319 47 H 5.388506 6.968953 8.867609 7.527549 5.133037 48 H 6.710701 8.105498 9.918293 8.070954 5.680756 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966338 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522800 6.479791 6.126911 4.755449 4.377548 47 H 4.896044 6.910790 6.020251 4.915512 4.848512 48 H 3.518272 5.183749 4.622194 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937163686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000030 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 -0.000002888 -0.000001189 2 9 -0.000000992 -0.000001349 -0.000000310 3 9 0.000001029 0.000002920 0.000000924 4 8 0.000000482 0.000000891 0.000000206 5 7 -0.000002009 0.000000871 0.000000922 6 7 -0.000002009 0.000001246 0.000001089 7 7 -0.000003058 0.000002248 0.000001851 8 7 0.000000563 -0.000001005 -0.000000645 9 7 0.000001270 0.000001203 0.000000156 10 6 -0.000002636 0.000002300 0.000001654 11 6 -0.000002459 0.000001112 0.000001087 12 6 -0.000001390 -0.000000248 0.000000301 13 6 -0.000000128 -0.000000050 0.000000061 14 6 0.000000548 -0.000001099 -0.000000610 15 6 0.000001808 -0.000000882 -0.000000891 16 6 0.000000392 -0.000001557 -0.000000759 17 6 0.000000112 -0.000002585 -0.000001122 18 6 0.000000436 -0.000001513 -0.000000730 19 6 0.000001010 0.000000890 -0.000000144 20 6 0.000000616 -0.000000911 -0.000000572 21 6 0.000000194 -0.000001482 -0.000000560 22 6 0.000000399 -0.000000934 -0.000000535 23 6 0.000001065 0.000000118 -0.000000156 24 6 0.000001362 0.000000733 0.000000048 25 6 0.000001308 0.000000165 -0.000000278 26 6 0.000000020 0.000000415 0.000000157 27 6 0.000000544 0.000001473 0.000000447 28 6 0.000000563 0.000001842 0.000000612 29 6 0.000000076 0.000001198 0.000000462 30 6 -0.000000437 0.000000101 0.000000159 31 6 -0.000000549 -0.000000216 0.000000028 32 1 -0.000002818 0.000002942 0.000002025 33 1 -0.000002579 0.000000835 0.000001097 34 1 0.000000500 0.000000563 0.000000117 35 1 0.000000131 -0.000001756 -0.000000753 36 1 0.000000029 -0.000003295 -0.000001375 37 1 -0.000000292 -0.000002305 -0.000000865 38 1 0.000000010 -0.000001318 -0.000000559 39 1 0.000001829 0.000001596 0.000000120 40 1 0.000001550 0.000000591 -0.000000213 41 1 0.000000865 0.000002045 0.000000612 42 1 0.000000132 0.000001513 0.000000591 43 1 -0.000000819 -0.000000463 0.000000044 44 1 -0.000001865 -0.000000927 0.000000178 45 1 -0.000001476 -0.000000573 0.000000193 46 1 0.000002287 -0.000000202 -0.000000721 47 1 0.000002309 -0.000001629 -0.000001331 48 1 0.000001962 -0.000000622 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000048 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 53 DE= -1.68D-11 DEPred=-4.07D-12 R= 4.14D+00 Trust test= 4.14D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00206 0.00263 0.00398 0.00717 Eigenvalues --- 0.00757 0.00943 0.01026 0.01464 0.01657 Eigenvalues --- 0.01756 0.01818 0.01939 0.02056 0.02103 Eigenvalues --- 0.02149 0.02158 0.02184 0.02192 0.02201 Eigenvalues --- 0.02210 0.02211 0.02226 0.02234 0.02246 Eigenvalues --- 0.02268 0.02270 0.02288 0.02370 0.02462 Eigenvalues --- 0.02496 0.02826 0.03183 0.03619 0.04533 Eigenvalues --- 0.04900 0.05106 0.05226 0.05497 0.05567 Eigenvalues --- 0.05668 0.05968 0.06747 0.06991 0.07882 Eigenvalues --- 0.08504 0.08610 0.08960 0.09493 0.12809 Eigenvalues --- 0.14545 0.15560 0.15886 0.15960 0.15974 Eigenvalues --- 0.15993 0.16000 0.16002 0.16008 0.16013 Eigenvalues --- 0.16046 0.16064 0.16387 0.17781 0.17952 Eigenvalues --- 0.19139 0.20022 0.21881 0.22013 0.22056 Eigenvalues --- 0.22817 0.22982 0.23181 0.23601 0.23931 Eigenvalues --- 0.24569 0.24633 0.24863 0.24979 0.25148 Eigenvalues --- 0.25174 0.25546 0.25913 0.26776 0.27904 Eigenvalues --- 0.29344 0.30273 0.30420 0.31164 0.32011 Eigenvalues --- 0.33301 0.33996 0.34512 0.34567 0.34653 Eigenvalues --- 0.34705 0.34902 0.34993 0.35412 0.35486 Eigenvalues --- 0.35500 0.35540 0.35549 0.35614 0.35645 Eigenvalues --- 0.35816 0.35931 0.36127 0.36945 0.38208 Eigenvalues --- 0.39230 0.39531 0.40539 0.42434 0.42557 Eigenvalues --- 0.43510 0.44002 0.45788 0.45832 0.46627 Eigenvalues --- 0.46914 0.47139 0.47284 0.47613 0.47956 Eigenvalues --- 0.48265 0.49477 0.50240 0.52165 0.52724 Eigenvalues --- 0.53519 0.54183 0.54372 0.56133 0.60300 Eigenvalues --- 0.64958 0.68525 1.30413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.71514087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56201028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 -0.00000 0.00000 0.00000 0.00000 1.23657 D6 -0.88327 0.00000 0.00000 0.00000 0.00000 -0.88327 D7 -2.98144 0.00000 0.00000 0.00000 0.00000 -2.98144 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08469 0.00000 0.00000 0.00001 0.00001 3.08470 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 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-0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.310470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947424 6.664830 2 9 0 -2.011676 10.803050 2.889762 3 9 0 2.350269 9.529780 -0.057529 4 8 0 1.107045 8.410689 4.442013 5 7 0 1.134212 11.170567 5.057560 6 7 0 2.182605 10.901263 5.861157 7 7 0 2.702003 12.555284 4.412889 8 7 0 -0.483031 7.355929 6.490642 9 7 0 3.712622 4.225076 12.039498 10 6 0 3.095509 11.755759 5.439626 11 6 0 1.462494 12.152753 4.199076 12 6 0 -0.086746 10.392894 5.137867 13 6 0 -0.045000 9.172787 4.182606 14 6 0 -1.330212 8.307873 4.366044 15 6 0 -1.303474 7.079280 3.446906 16 6 0 -1.463201 7.860774 5.798680 17 6 0 -2.194692 7.255947 8.035771 18 6 0 -0.875983 7.013164 7.769647 19 6 0 2.938051 4.698373 11.320599 20 6 0 0.107487 6.424500 8.696830 21 6 0 -0.142967 6.372158 10.074310 22 6 0 0.779615 5.803981 10.938441 23 6 0 1.975760 5.285849 10.427738 24 6 0 2.242384 5.340252 9.055398 25 6 0 1.310170 5.907519 8.199315 26 6 0 0.060987 9.664505 2.744029 27 6 0 1.175203 9.353316 1.965701 28 6 0 1.265695 9.842701 0.671718 29 6 0 0.286429 10.641193 0.103398 30 6 0 -0.830063 10.957691 0.870895 31 6 0 -0.920384 10.467507 2.162837 32 1 0 4.075865 11.808486 5.891412 33 1 0 0.775006 12.536873 3.457802 34 1 0 0.974054 7.975497 5.303724 35 1 0 -2.195500 8.928119 4.118689 36 1 0 -2.751207 7.051443 8.938325 37 1 0 -1.057041 6.792782 10.479338 38 1 0 0.584430 5.766590 12.004082 39 1 0 3.171368 4.937451 8.667973 40 1 0 1.505804 5.947157 7.134048 41 1 0 1.965577 8.736568 2.373478 42 1 0 0.399765 11.002875 -0.911423 43 1 0 -1.629388 11.578474 0.483749 44 1 0 -0.934983 11.038152 4.903608 45 1 0 -0.171360 10.052841 6.171527 46 1 0 -0.415507 6.478912 3.655516 47 1 0 -2.191306 6.465043 3.611129 48 1 0 -1.283008 7.385907 2.398732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828129 0.000000 3 F 8.713506 5.416115 0.000000 4 O 4.660590 4.226025 4.800401 0.000000 5 N 5.455220 3.838102 5.507732 2.827820 0.000000 6 N 5.987378 5.141092 6.077821 3.061659 1.348118 7 N 7.641747 5.254428 5.409439 4.440991 2.188837 8 N 2.555513 5.213994 7.458670 2.799596 4.384138 9 N 9.343841 12.639423 13.279080 9.057051 10.180153 10 C 7.260202 5.787297 5.977380 4.017302 2.082093 11 C 6.584077 3.950425 5.078072 3.766750 1.345159 12 C 4.072468 2.987903 5.803115 2.416295 1.449815 13 C 4.022176 2.863043 4.882981 1.405451 2.479357 14 C 2.842615 2.978206 5.882771 2.440607 3.840130 15 C 3.723286 3.831242 5.624576 2.928052 5.027440 16 C 1.734138 4.173681 7.184937 2.957891 4.272066 17 C 1.716966 6.252746 9.556593 5.014976 5.939326 18 C 2.539539 6.282222 8.832142 4.118085 5.355400 19 C 8.188734 11.525879 12.375370 8.028003 9.185249 20 C 3.984525 7.575261 9.555711 4.800784 6.068245 21 C 4.696681 8.645380 10.901420 6.118898 7.058590 22 C 6.071701 9.877410 11.715796 7.007547 7.969363 23 C 6.755382 10.156782 11.317775 6.807951 8.011050 24 C 6.293534 9.271152 10.030415 5.656846 7.155650 25 C 4.977566 7.949354 9.076235 4.519340 6.131987 26 C 5.240780 2.369274 3.620454 2.355725 2.961834 27 C 6.417428 3.621025 2.346354 2.650530 3.586596 28 C 7.575728 4.072242 1.343883 4.036205 4.584335 29 C 7.801783 3.615427 2.349589 4.946932 5.053978 30 C 6.868841 2.344345 3.607687 4.795048 4.629456 31 C 5.548982 1.353488 4.062822 3.679077 3.618712 32 H 8.065490 6.861411 6.600005 4.739164 3.123391 33 H 6.732091 3.330828 4.886881 4.254917 2.134255 34 H 4.165824 4.768317 5.749155 0.974486 3.208539 35 H 2.834381 2.249314 6.202161 3.358433 4.122746 36 H 2.452842 7.155876 10.634500 6.078690 6.864692 37 H 4.417748 8.636854 11.407300 6.614392 7.304949 38 H 6.771128 10.732033 12.757830 8.028031 8.818129 39 H 7.120636 9.729179 9.894345 5.846670 7.485775 40 H 4.918514 7.346178 8.078805 3.670838 5.633285 41 H 6.582530 4.511701 2.585917 2.263208 3.717502 42 H 8.834243 4.505995 2.589133 5.989904 6.016336 43 H 7.291702 2.556624 4.508636 5.761144 5.359442 44 H 4.094815 2.295674 6.138481 3.359540 2.079135 45 H 3.531231 3.836607 6.740426 2.705956 2.048109 46 H 4.207424 4.672505 5.544728 2.582345 5.136048 47 H 3.481108 4.401243 6.593752 3.918549 5.940807 48 H 4.619242 3.528304 4.881609 3.307193 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480096 6.441645 0.000000 9 N 9.224117 11.339263 7.628601 0.000000 10 C 1.319563 1.359513 5.767936 10.032464 0.000000 11 C 2.201658 1.320655 5.660906 11.374681 2.088853 12 C 2.435475 3.602588 3.348163 10.005483 3.474940 13 C 3.281369 4.363523 2.969828 10.016503 4.256130 14 C 4.615292 5.856744 2.477464 10.048945 5.712050 15 C 5.708669 6.852998 3.164488 10.350862 6.722458 16 C 4.747671 6.427112 1.301697 8.885677 6.006802 17 C 6.097376 8.073776 2.308074 7.753217 7.414479 18 C 5.302321 7.401682 1.381215 6.860056 6.610141 19 C 8.297714 10.464379 6.488058 1.157923 9.187891 20 C 5.691094 7.916449 2.466482 5.385898 6.925314 21 C 6.608459 8.853055 3.731773 4.830890 7.807124 22 C 7.330039 9.584284 4.877062 3.508247 8.427574 23 C 7.240809 9.463114 5.082480 2.596094 8.245898 24 C 6.413391 8.591905 4.250742 3.508571 7.413526 25 C 5.582616 7.776052 2.869324 4.832122 6.708593 26 C 3.968289 4.256367 4.434252 11.372228 4.565951 27 C 4.311098 4.309576 5.216741 11.585281 4.639769 28 C 5.375086 4.839158 6.565207 12.914007 5.453527 29 C 6.067529 5.298156 7.223705 13.977691 6.132579 30 C 5.829414 5.251049 6.683912 13.809482 6.076211 31 C 4.847087 4.747971 5.348186 12.569055 5.340818 32 H 2.099620 2.152030 6.400615 9.769290 1.080735 33 H 3.229964 2.150778 6.133756 12.302889 3.150000 34 H 3.214254 4.975323 1.978822 8.181447 4.336983 35 H 5.108551 6.101509 3.321219 10.943663 6.142898 36 H 6.973706 8.972699 3.350894 7.706278 8.279829 37 H 6.978719 9.172712 4.068946 5.637101 8.202043 38 H 8.164224 10.401764 5.836394 3.487564 9.234054 39 H 6.665052 8.738273 4.893305 3.488211 7.544355 40 H 5.159601 7.245891 2.520729 5.647924 6.256044 41 H 4.110585 4.391368 4.985266 10.809147 4.448992 42 H 7.004048 6.004880 8.298802 14.987994 6.940440 43 H 6.626192 5.929018 7.431473 14.701867 6.849584 44 H 3.264198 3.971166 4.035059 10.905923 4.128818 45 H 2.521369 4.196575 2.733553 9.136808 3.756068 46 H 5.583209 6.871301 2.968443 9.613136 6.584482 47 H 6.623728 7.853555 3.464603 10.531440 7.699708 48 H 6.029642 6.830783 4.169483 11.308915 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339611 1.550137 0.000000 14 C 4.755017 2.547397 1.559967 0.000000 15 C 5.827217 3.914053 2.551036 1.534591 0.000000 16 C 5.435026 2.956846 2.518803 1.506661 2.483362 17 C 7.216227 4.762532 4.810648 3.914175 4.677944 18 C 6.680780 4.355656 4.268650 3.669756 4.344330 19 C 10.414468 8.933260 8.936998 8.922578 9.254961 20 C 7.408016 5.334050 5.287206 4.936575 5.475513 21 C 8.397092 6.366941 6.524209 6.143357 6.765300 22 C 9.283979 7.446836 7.594087 7.342836 7.879641 23 C 9.285151 7.636659 7.628462 7.536989 7.918446 24 C 8.402515 6.804490 6.607916 6.600019 6.859483 25 C 7.418090 5.607354 5.350926 5.237106 5.548833 26 C 3.205115 2.506559 1.523983 2.531170 3.006523 27 C 3.592680 3.568736 2.536958 3.623770 3.675466 28 C 4.221057 4.698754 3.806972 4.768908 4.683887 29 C 4.521341 5.054384 4.348103 5.121335 5.137515 30 C 4.214354 4.367902 3.843129 4.414494 4.679960 31 C 3.558712 3.090522 2.553833 3.112251 3.643580 32 H 3.132447 4.460836 5.181549 6.618664 7.568242 33 H 1.081515 2.856901 3.537630 4.810540 5.839993 34 H 4.348366 2.645111 1.931031 2.509852 3.072151 35 H 4.877053 2.762451 2.165317 1.092984 2.159909 36 H 8.138741 5.719102 5.868604 4.950110 5.679118 37 H 8.632441 6.514107 6.807165 6.304164 7.042578 38 H 10.122855 8.306508 8.554172 8.274273 8.860733 39 H 8.657475 7.269030 6.957127 7.080294 7.202165 40 H 6.864791 5.126942 4.639040 4.612788 4.771662 41 H 3.905922 3.820640 2.739644 3.875091 3.819103 42 H 5.344981 6.099401 5.431038 6.173129 6.106608 43 H 4.867565 5.044419 4.688194 5.085131 5.397153 44 H 2.736164 1.091211 2.188949 2.810624 4.234434 45 H 3.312049 1.091443 2.178593 2.765433 4.188950 46 H 6.001235 4.198179 2.769849 2.164863 1.091992 47 H 6.785719 4.710426 3.502156 2.169655 1.092017 48 H 5.788077 4.239797 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367026 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474248 4.227975 0.000000 21 C 4.715931 3.024285 2.501934 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539910 4.939349 3.765103 2.455015 2.421146 25 C 4.155700 3.758865 2.487234 3.722156 1.400442 26 C 3.861022 6.236327 5.758851 10.319764 6.777583 27 C 4.886777 7.252647 6.585550 10.596709 7.417956 28 C 6.136827 8.537848 7.935594 11.944017 8.799315 29 C 6.574814 8.974318 8.560676 12.968185 9.573901 30 C 5.854471 8.179277 7.946961 12.750454 9.092529 31 C 4.506558 6.813907 6.585650 11.490650 7.752128 32 H 6.802520 8.040135 7.144486 9.018005 7.252978 33 H 5.688162 7.593753 7.199246 11.311253 8.078001 34 H 2.489650 4.245325 3.229474 7.127385 3.830104 35 H 2.120816 4.259072 4.328704 9.803653 5.703616 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818105 2.734921 2.724661 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673531 3.405619 39 H 6.185296 5.879601 4.636445 2.673578 3.405806 40 H 3.776259 4.027370 2.685753 4.597608 2.150682 41 H 4.924992 7.180643 6.337446 9.864264 6.984477 42 H 7.639956 10.041063 9.638792 13.993285 10.647322 43 H 6.488251 8.719910 8.630990 13.624780 9.850628 44 H 3.343038 5.069752 4.941476 9.816871 6.063089 45 H 2.571581 3.923250 3.505727 8.053056 4.429421 46 H 2.756875 4.791233 4.174151 8.553957 5.068661 47 H 2.695103 4.494774 4.395883 9.426948 5.581258 48 H 3.437676 5.711766 5.399198 10.229365 6.521029 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038294 9.086719 9.048667 7.955566 6.740589 27 C 8.739246 9.657346 9.422911 8.216286 7.123880 28 C 10.121153 11.043239 10.791154 9.566193 8.494253 29 C 10.854867 11.876027 11.752683 10.586031 9.433959 30 C 10.305439 11.423978 11.461923 10.391422 9.153719 31 C 8.942465 10.082148 10.175747 9.154193 7.887201 32 H 8.052878 8.508340 8.217877 7.430378 6.913530 33 H 9.089806 10.064384 10.129125 9.234589 8.168028 34 H 5.155282 6.041799 5.873087 4.756915 3.574067 35 H 6.798180 8.069732 8.394620 7.545774 6.169705 36 H 2.924860 4.245389 5.261168 5.279946 4.283629 37 H 1.084667 2.135839 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130452 8.762343 7.500642 6.509489 42 H 11.934171 12.945736 12.796278 11.610257 10.478408 43 H 11.013357 12.183951 12.307605 11.286240 10.016521 44 H 7.009632 8.170410 8.489842 7.732986 6.498137 45 H 5.364695 6.456054 6.741637 6.029210 4.846705 46 H 6.425465 7.411130 7.280422 6.125329 4.893931 47 H 6.780636 7.934285 8.075958 7.110754 5.798501 48 H 7.825720 8.926564 8.915983 7.805402 6.523570 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533707 5.463780 6.245523 7.015946 7.070896 33 H 3.044634 3.538581 3.906610 3.883856 3.429600 34 H 3.199762 3.616799 5.002697 5.884059 5.638997 35 H 2.742934 4.022162 4.969702 5.021668 4.065925 36 H 7.287375 8.326632 9.605384 10.008470 9.166951 37 H 8.326571 9.166311 10.530267 11.147884 10.474740 38 H 10.060632 10.676268 12.062391 12.863780 12.365120 39 H 8.192229 8.270730 9.572520 10.686790 10.632458 40 H 5.931142 6.198631 7.549478 8.541130 8.353970 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746388 3.990345 4.917416 4.969049 4.034881 45 H 3.457244 4.471190 5.688337 6.113748 5.417504 46 H 3.347515 3.694324 4.800475 5.516778 5.290126 47 H 4.007648 4.731061 5.656816 5.990290 5.435601 48 H 2.667876 3.178210 3.938819 4.281188 3.911149 31 32 33 34 35 31 C 0.000000 32 H 6.376754 0.000000 33 H 2.972130 4.165173 0.000000 34 H 4.434431 4.965724 4.924754 0.000000 35 H 2.796604 7.125242 4.720571 3.515376 0.000000 36 H 7.805680 8.861266 8.518231 5.285998 5.201886 37 H 9.093211 8.517810 9.254888 5.684290 6.805411 38 H 11.009687 9.276819 10.904676 7.065825 8.938832 39 H 9.467880 7.465824 9.520486 5.037468 8.088553 40 H 7.143732 6.519551 7.581109 2.783345 5.628337 41 H 3.371838 5.125022 4.127413 3.185700 4.516305 42 H 3.388287 7.774399 4.645868 6.937065 6.028436 43 H 2.134542 7.864200 3.942669 6.556791 4.534054 44 H 2.799585 5.165052 2.694547 3.631028 2.580163 45 H 4.099095 4.604310 3.798727 2.525948 3.094558 46 H 4.288576 7.319564 6.176998 2.624354 3.062927 47 H 4.442130 8.545730 6.759412 3.894336 2.514832 48 H 3.111817 7.776602 5.647079 3.725711 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304740 0.000000 38 H 4.709160 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866763 10.172358 7.450361 5.536716 42 H 11.070681 12.230970 13.937829 11.672017 9.566254 43 H 9.655690 11.096947 13.091870 11.581536 9.261082 44 H 5.955792 7.009053 8.972999 8.261423 6.070464 45 H 4.828993 5.474455 7.277491 6.601007 4.538279 46 H 5.804425 6.861096 8.438355 6.353464 4.009287 47 H 5.388541 6.968950 8.867593 7.527515 5.133009 48 H 6.710719 8.105496 9.918280 8.070922 5.680730 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484651 5.966355 4.506585 0.000000 45 H 4.552389 7.169165 6.066648 1.778082 0.000000 46 H 3.522810 6.479803 6.126920 4.755445 4.377544 47 H 4.896047 6.910792 6.020252 4.915504 4.848517 48 H 3.518270 5.183754 4.622202 4.442344 4.752082 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359063 0.0722497 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930425697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000049 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000060 -0.000003109 -0.000001314 2 9 -0.000000806 -0.000001339 -0.000000232 3 9 0.000001200 0.000002870 0.000000813 4 8 0.000000395 0.000000916 0.000000265 5 7 -0.000002012 0.000000707 0.000000782 6 7 -0.000002103 0.000001604 0.000001147 7 7 -0.000002617 0.000001873 0.000001531 8 7 0.000000670 -0.000000718 -0.000000502 9 7 0.000001300 0.000001296 0.000000149 10 6 -0.000002632 0.000002345 0.000001868 11 6 -0.000002840 0.000001211 0.000001445 12 6 -0.000001381 -0.000000344 0.000000164 13 6 -0.000000204 0.000000017 -0.000000261 14 6 0.000000526 -0.000001123 -0.000000595 15 6 0.000001921 -0.000000717 -0.000000830 16 6 0.000000562 -0.000001476 -0.000000759 17 6 0.000000173 -0.000002716 -0.000001160 18 6 0.000000508 -0.000001533 -0.000000683 19 6 0.000001072 0.000000733 -0.000000050 20 6 0.000000643 -0.000000981 -0.000000586 21 6 0.000000187 -0.000001344 -0.000000806 22 6 0.000000630 -0.000001075 -0.000000507 23 6 0.000000916 0.000000235 -0.000000162 24 6 0.000001459 0.000000709 0.000000137 25 6 0.000000960 0.000000189 -0.000000256 26 6 -0.000000112 0.000000384 0.000000203 27 6 0.000000512 0.000001514 0.000000506 28 6 0.000000329 0.000001900 0.000000786 29 6 0.000000229 0.000001147 0.000000348 30 6 -0.000000498 0.000000091 0.000000288 31 6 -0.000000561 -0.000000237 0.000000172 32 1 -0.000002808 0.000002954 0.000001999 33 1 -0.000002631 0.000000831 0.000001029 34 1 0.000000462 0.000000390 0.000000158 35 1 0.000000149 -0.000001695 -0.000000784 36 1 -0.000000016 -0.000003317 -0.000001384 37 1 -0.000000321 -0.000002298 -0.000000886 38 1 0.000000034 -0.000001290 -0.000000571 39 1 0.000001786 0.000001609 0.000000135 40 1 0.000001524 0.000000601 -0.000000243 41 1 0.000000865 0.000002039 0.000000526 42 1 0.000000098 0.000001535 0.000000580 43 1 -0.000000783 -0.000000445 0.000000015 44 1 -0.000001893 -0.000000810 0.000000042 45 1 -0.000001471 -0.000000651 0.000000242 46 1 0.000002312 -0.000000233 -0.000000699 47 1 0.000002263 -0.000001648 -0.000001300 48 1 0.000001943 -0.000000597 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001258 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 0.000000088 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 54 DE= 2.96D-11 DEPred=-2.31D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00230 0.00265 0.00396 0.00603 Eigenvalues --- 0.00734 0.00940 0.01058 0.01559 0.01655 Eigenvalues --- 0.01769 0.01831 0.01939 0.02053 0.02103 Eigenvalues --- 0.02147 0.02154 0.02173 0.02194 0.02201 Eigenvalues --- 0.02210 0.02211 0.02228 0.02235 0.02248 Eigenvalues --- 0.02268 0.02270 0.02288 0.02371 0.02455 Eigenvalues --- 0.02493 0.02893 0.03030 0.03617 0.04532 Eigenvalues --- 0.04935 0.05147 0.05205 0.05513 0.05563 Eigenvalues --- 0.05668 0.05986 0.06749 0.07003 0.07846 Eigenvalues --- 0.08454 0.08571 0.08942 0.09480 0.12756 Eigenvalues --- 0.14300 0.15547 0.15903 0.15962 0.15976 Eigenvalues --- 0.15992 0.16000 0.16002 0.16011 0.16019 Eigenvalues --- 0.16049 0.16068 0.16402 0.17724 0.17988 Eigenvalues --- 0.19128 0.20169 0.21792 0.21985 0.22045 Eigenvalues --- 0.22754 0.22952 0.23178 0.23623 0.23903 Eigenvalues --- 0.24508 0.24635 0.24847 0.24985 0.25160 Eigenvalues --- 0.25165 0.25524 0.25901 0.26867 0.27867 Eigenvalues --- 0.29368 0.30353 0.30401 0.31229 0.32100 Eigenvalues --- 0.33309 0.34027 0.34395 0.34571 0.34600 Eigenvalues --- 0.34704 0.34868 0.34998 0.35414 0.35485 Eigenvalues --- 0.35500 0.35541 0.35547 0.35617 0.35642 Eigenvalues --- 0.35820 0.35941 0.36140 0.36831 0.38110 Eigenvalues --- 0.39188 0.39583 0.40372 0.42305 0.42559 Eigenvalues --- 0.43340 0.44027 0.45747 0.45829 0.46585 Eigenvalues --- 0.46945 0.47144 0.47390 0.47628 0.47973 Eigenvalues --- 0.48319 0.49486 0.50222 0.52269 0.52674 Eigenvalues --- 0.53521 0.54190 0.54301 0.56152 0.60246 Eigenvalues --- 0.65001 0.68612 1.30411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.14708266D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52801 0.47199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.941221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947385 6.664818 2 9 0 -2.011676 10.803061 2.889768 3 9 0 2.350256 9.529776 -0.057536 4 8 0 1.107037 8.410685 4.442009 5 7 0 1.134223 11.170555 5.057565 6 7 0 2.182602 10.901248 5.861181 7 7 0 2.702040 12.555243 4.412898 8 7 0 -0.483031 7.355941 6.490643 9 7 0 3.712639 4.225117 12.039504 10 6 0 3.095522 11.755729 5.439652 11 6 0 1.462528 12.152725 4.199074 12 6 0 -0.086744 10.392895 5.137865 13 6 0 -0.045005 9.172788 4.182604 14 6 0 -1.330220 8.307879 4.366045 15 6 0 -1.303491 7.079290 3.446902 16 6 0 -1.463207 7.860773 5.798679 17 6 0 -2.194703 7.255912 8.035758 18 6 0 -0.875987 7.013157 7.769643 19 6 0 2.938064 4.698406 11.320603 20 6 0 0.107487 6.424504 8.696827 21 6 0 -0.142975 6.372148 10.074306 22 6 0 0.779611 5.803979 10.938438 23 6 0 1.975768 5.285872 10.427740 24 6 0 2.242400 5.340290 9.055403 25 6 0 1.310183 5.907548 8.199317 26 6 0 0.060982 9.664506 2.744027 27 6 0 1.175195 9.353314 1.965697 28 6 0 1.265685 9.842700 0.671714 29 6 0 0.286422 10.641197 0.103397 30 6 0 -0.830067 10.957700 0.870897 31 6 0 -0.920387 10.467515 2.162839 32 1 0 4.075872 11.808450 5.891451 33 1 0 0.775057 12.536843 3.457784 34 1 0 0.974046 7.975495 5.303720 35 1 0 -2.195506 8.928131 4.118695 36 1 0 -2.751221 7.051390 8.938306 37 1 0 -1.057059 6.792752 10.479331 38 1 0 0.584420 5.766576 12.004078 39 1 0 3.171394 4.937509 8.667980 40 1 0 1.505823 5.947197 7.134052 41 1 0 1.965566 8.736561 2.373470 42 1 0 0.399756 11.002881 -0.911424 43 1 0 -1.629390 11.578487 0.483754 44 1 0 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6.252757 9.556595 5.014980 5.939344 18 C 2.539539 6.282224 8.832142 4.118084 5.355396 19 C 8.188734 11.525871 12.375366 8.027997 9.185216 20 C 3.984525 7.575259 9.555710 4.800781 6.068229 21 C 4.696681 8.645381 10.901423 6.118900 7.058586 22 C 6.071701 9.877408 11.715798 7.007548 7.969351 23 C 6.755382 10.156776 11.317772 6.807946 8.011021 24 C 6.293534 9.271142 10.030407 5.656834 7.155609 25 C 4.977565 7.949346 9.076227 4.519329 6.131950 26 C 5.240790 2.369273 3.620454 2.355725 2.961839 27 C 6.417434 3.621024 2.346354 2.650531 3.586600 28 C 7.575732 4.072242 1.343883 4.036206 4.584339 29 C 7.801791 3.615427 2.349590 4.946933 5.053986 30 C 6.868852 2.344345 3.607687 4.795049 4.629463 31 C 5.548995 1.353487 4.062822 3.679077 3.618719 32 H 8.065504 6.861424 6.600041 4.739163 3.123391 33 H 6.732135 3.330844 4.886837 4.254890 2.134255 34 H 4.165827 4.768315 5.749157 0.974487 3.208529 35 H 2.834384 2.249314 6.202163 3.358433 4.122746 36 H 2.452841 7.155891 10.634502 6.078695 6.864717 37 H 4.417748 8.636859 11.407307 6.614399 7.304958 38 H 6.771129 10.732033 12.757835 8.028034 8.818123 39 H 7.120635 9.729165 9.894332 5.846654 7.485721 40 H 4.918514 7.346166 8.078791 3.670818 5.633236 41 H 6.582533 4.511701 2.585917 2.263210 3.717502 42 H 8.834249 4.505995 2.589134 5.989905 6.016343 43 H 7.291714 2.556625 4.508636 5.761144 5.359451 44 H 4.094861 2.295667 6.138472 3.359539 2.079135 45 H 3.531259 3.836599 6.740428 2.705961 2.048109 46 H 4.207405 4.672501 5.544723 2.582346 5.136044 47 H 3.481077 4.401241 6.593751 3.918550 5.940806 48 H 4.619225 3.528298 4.881609 3.307197 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480070 6.441619 0.000000 9 N 9.224067 11.339198 7.628601 0.000000 10 C 1.319563 1.359513 5.767908 10.032397 0.000000 11 C 2.201658 1.320655 5.660886 11.374634 2.088853 12 C 2.435475 3.602588 3.348155 10.005468 3.474940 13 C 3.281375 4.363518 2.969823 10.016497 4.256132 14 C 4.615291 5.856741 2.477465 10.048947 5.712048 15 C 5.708673 6.852991 3.164499 10.350878 6.722458 16 C 4.747664 6.427108 1.301697 8.885678 6.006795 17 C 6.097381 8.073792 2.308074 7.753217 7.414485 18 C 5.302306 7.401671 1.381215 6.860056 6.610123 19 C 8.297666 10.464320 6.488058 1.157923 9.187828 20 C 5.691066 7.916420 2.466482 5.385898 6.925279 21 C 6.608440 8.853040 3.731772 4.830890 7.807101 22 C 7.330012 9.584257 4.877062 3.508247 8.427539 23 C 7.240766 9.463062 5.082481 2.596094 8.245842 24 C 6.413336 8.591837 4.250743 3.508571 7.413455 25 C 5.582566 7.775994 2.869325 4.832122 6.708532 26 C 3.968305 4.256369 4.434248 11.372222 4.565966 27 C 4.311121 4.309571 5.216738 11.585275 4.639787 28 C 5.375111 4.839159 6.565205 12.914002 5.453550 29 C 6.067553 5.298168 7.223703 13.977685 6.132605 30 C 5.829433 5.251066 6.683910 13.809475 6.076234 31 C 4.847102 4.747984 5.348183 12.569048 5.340836 32 H 2.099620 2.152030 6.400584 9.769208 1.080735 33 H 3.229964 2.150778 6.133741 12.302849 3.150000 34 H 3.214250 4.975301 1.978815 8.181442 4.336970 35 H 5.108549 6.101512 3.321218 10.943661 6.142899 36 H 6.973716 8.972724 3.350893 7.706278 8.279842 37 H 6.978714 9.172717 4.068945 5.637101 8.202038 38 H 8.164204 10.401746 5.836394 3.487564 9.234027 39 H 6.664985 8.738186 4.893305 3.488211 7.544268 40 H 5.159540 7.245819 2.520729 5.647924 6.255971 41 H 4.110608 4.391354 4.985264 10.809144 4.449005 42 H 7.004073 6.004893 8.298800 14.987988 6.940468 43 H 6.626209 5.929040 7.431471 14.701859 6.849608 44 H 3.264196 3.971169 4.035060 10.905915 4.128818 45 H 2.521363 4.196575 2.733542 9.136797 3.756064 46 H 5.583214 6.871287 2.968457 9.613158 6.584480 47 H 6.623729 7.853550 3.464615 10.531460 7.699706 48 H 6.029652 6.830779 4.169492 11.308932 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550137 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827209 3.914052 2.551035 1.534591 0.000000 16 C 5.435026 2.956850 2.518805 1.506661 2.483360 17 C 7.216250 4.762555 4.810656 3.914174 4.677933 18 C 6.680777 4.355661 4.268652 3.669757 4.344332 19 C 10.414425 8.933247 8.936992 8.922580 9.254976 20 C 7.407998 5.334047 5.287205 4.936576 5.475521 21 C 8.397087 6.366947 6.524212 6.143358 6.765304 22 C 9.283964 7.446836 7.594088 7.342838 7.879648 23 C 9.285115 7.636649 7.628458 7.536991 7.918459 24 C 8.402464 6.804471 6.607907 6.600021 6.859501 25 C 7.418045 5.607337 5.350917 5.237107 5.548849 26 C 3.205110 2.506558 1.523983 2.531170 3.006520 27 C 3.592665 3.568735 2.536958 3.623770 3.675464 28 C 4.221046 4.698753 3.806972 4.768907 4.683884 29 C 4.521340 5.054382 4.348103 5.121335 5.137512 30 C 4.214361 4.367900 3.843128 4.414494 4.679956 31 C 3.558718 3.090519 2.553833 3.112251 3.643576 32 H 3.132447 4.460836 5.181553 6.618662 7.568244 33 H 1.081515 2.856902 3.537617 4.810537 5.839980 34 H 4.348346 2.645110 1.931030 2.509852 3.072155 35 H 4.877057 2.762448 2.165316 1.092984 2.159909 36 H 8.138773 5.719130 5.868615 4.950109 5.679104 37 H 8.632454 6.514123 6.807172 6.304165 7.042577 38 H 10.122848 8.306513 8.554175 8.274274 8.860739 39 H 8.657407 7.269003 6.957113 7.080295 7.202186 40 H 6.864732 5.126915 4.639025 4.612789 4.771683 41 H 3.905900 3.820641 2.739645 3.875091 3.819102 42 H 5.344980 6.099399 5.431038 6.173129 6.106604 43 H 4.867578 5.044417 4.688193 5.085131 5.397150 44 H 2.736169 1.091211 2.188949 2.810629 4.234436 45 H 3.312051 1.091443 2.178593 2.765429 4.188949 46 H 6.001220 4.198179 2.769848 2.164863 1.091992 47 H 6.785714 4.710426 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715931 3.024286 2.501934 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539910 4.939349 3.765103 2.455015 2.421146 25 C 4.155700 3.758864 2.487233 3.722156 1.400441 26 C 3.861023 6.236333 5.758852 10.319758 6.777581 27 C 4.886777 7.252651 6.585550 10.596705 7.417954 28 C 6.136827 8.537851 7.935595 11.944013 8.799314 29 C 6.574815 8.974324 8.560677 12.968180 9.573900 30 C 5.854472 8.179284 7.946963 12.750448 9.092527 31 C 4.506560 6.813916 6.585652 11.490644 7.752126 32 H 6.802510 8.040134 7.144463 9.017929 7.252936 33 H 5.688167 7.593784 7.199249 11.311217 8.077989 34 H 2.489648 4.245327 3.229472 7.127381 3.830101 35 H 2.120816 4.259073 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818105 2.734922 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673530 3.405619 39 H 6.185296 5.879600 4.636445 2.673578 3.405806 40 H 3.776259 4.027369 2.685753 4.597608 2.150682 41 H 4.924991 7.180645 6.337446 9.864260 6.984476 42 H 7.639957 10.041068 9.638793 13.993280 10.647321 43 H 6.488254 8.719919 8.630992 13.624773 9.850627 44 H 3.343052 5.069787 4.941492 9.816865 6.063096 45 H 2.571582 3.923274 3.505733 8.053047 4.429420 46 H 2.756874 4.791223 4.174155 8.553977 5.068673 47 H 2.695101 4.494756 4.395883 9.426967 5.581266 48 H 3.437675 5.711756 5.399200 10.229380 6.521036 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086720 9.048662 7.955557 6.740581 27 C 8.739249 9.657347 9.422907 8.216277 7.123872 28 C 10.121155 11.043240 10.791151 9.566185 8.494245 29 C 10.854870 11.876028 11.752679 10.586022 9.433952 30 C 10.305441 11.423979 11.461919 10.391413 9.153712 31 C 8.942467 10.082148 10.175742 9.154184 7.887193 32 H 8.052846 8.508296 8.217809 7.430296 6.913460 33 H 9.089809 10.064377 10.129096 9.234544 8.167990 34 H 5.155283 6.041799 5.873082 4.756905 3.574055 35 H 6.798179 8.069731 8.394619 7.545773 6.169704 36 H 2.924861 4.245390 5.261168 5.279946 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130455 8.762341 7.500634 6.509480 42 H 11.934174 12.945737 12.796274 11.610250 10.478401 43 H 11.013359 12.183951 12.307600 11.286231 10.016514 44 H 7.009646 8.170418 8.489839 7.732975 6.498128 45 H 5.364702 6.456057 6.741630 6.029194 4.846690 46 H 6.425473 7.411142 7.280441 6.125352 4.893952 47 H 6.780638 7.934291 8.075974 7.110777 5.798522 48 H 7.825724 8.926572 8.915997 7.805420 6.523586 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533725 5.463805 6.245556 7.015980 7.070924 33 H 3.044614 3.538544 3.906572 3.883832 3.429592 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022164 4.969704 5.021670 4.065927 36 H 7.287383 8.326636 9.605388 10.008477 9.166961 37 H 8.326578 9.166319 10.530274 11.147891 10.474746 38 H 10.060635 10.676272 12.062395 12.863784 12.365122 39 H 8.192215 8.270716 9.572507 10.686778 10.632445 40 H 5.931127 6.198616 7.549465 8.541117 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034870 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347510 3.694319 4.800469 5.516772 5.290120 47 H 4.007646 4.731060 5.656814 5.990288 5.435599 48 H 2.667873 3.178209 3.938818 4.281185 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376775 0.000000 33 H 2.972126 4.165173 0.000000 34 H 4.434431 4.965712 4.924731 0.000000 35 H 2.796605 7.125242 4.720577 3.515375 0.000000 36 H 7.805691 8.861272 8.518272 5.286000 5.201887 37 H 9.093217 8.517796 9.254910 5.684295 6.805409 38 H 11.009689 9.276782 10.904678 7.065827 8.938830 39 H 9.467867 7.465724 9.520423 5.037454 8.088552 40 H 7.143719 6.519471 7.581056 2.783324 5.628337 41 H 3.371838 5.125044 4.127372 3.185702 4.516307 42 H 3.388287 7.774437 4.645844 6.937067 6.028438 43 H 2.134542 7.864228 3.942672 6.556791 4.534056 44 H 2.799576 5.165051 2.694556 3.631030 2.580165 45 H 4.099091 4.604306 3.798732 2.525951 3.094548 46 H 4.288571 7.319564 6.176977 2.624361 3.062927 47 H 4.442128 8.545730 6.759404 3.894339 2.514833 48 H 3.111812 7.776612 5.647062 3.725717 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304742 0.000000 38 H 4.709161 2.464213 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753630 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866771 10.172363 7.450347 5.536700 42 H 11.070687 12.230976 13.937832 11.672005 9.566243 43 H 9.655701 11.096953 13.091872 11.581523 9.261072 44 H 5.955834 7.009078 8.973012 8.261402 6.070447 45 H 4.829021 5.474472 7.277498 6.600984 4.538255 46 H 5.804411 6.861098 8.438365 6.353491 4.009314 47 H 5.388517 6.968944 8.867596 7.527544 5.133038 48 H 6.710706 8.105495 9.918286 8.070944 5.680750 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966344 4.506575 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522806 6.479796 6.126914 4.755447 4.377546 47 H 4.896047 6.910790 6.020250 4.915508 4.848514 48 H 3.518272 5.183751 4.622196 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933326196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000017 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2966 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2836 2432. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000088 -0.000002917 -0.000001196 2 9 -0.000001036 -0.000001308 -0.000000274 3 9 0.000000996 0.000002923 0.000000959 4 8 0.000000402 0.000000919 0.000000246 5 7 -0.000002154 0.000000749 0.000000803 6 7 -0.000001957 0.000001378 0.000001247 7 7 -0.000003170 0.000002295 0.000001829 8 7 0.000000720 -0.000001019 -0.000000594 9 7 0.000001271 0.000001222 0.000000145 10 6 -0.000002509 0.000002113 0.000001564 11 6 -0.000002429 0.000001284 0.000001137 12 6 -0.000001360 -0.000000218 0.000000255 13 6 -0.000000032 -0.000000168 0.000000098 14 6 0.000000529 -0.000001079 -0.000000609 15 6 0.000001814 -0.000000907 -0.000000923 16 6 0.000000305 -0.000001477 -0.000000782 17 6 0.000000205 -0.000002596 -0.000001148 18 6 0.000000383 -0.000001521 -0.000000688 19 6 0.000001315 0.000000672 0.000000150 20 6 0.000000592 -0.000000927 -0.000000540 21 6 0.000000184 -0.000001388 -0.000000670 22 6 0.000000174 -0.000000782 -0.000000405 23 6 0.000000919 0.000000218 -0.000000216 24 6 0.000001382 0.000000714 -0.000000350 25 6 0.000001216 0.000000122 -0.000000298 26 6 0.000000010 0.000000397 0.000000173 27 6 0.000000495 0.000001485 0.000000506 28 6 0.000000608 0.000001873 0.000000493 29 6 0.000000046 0.000001187 0.000000532 30 6 -0.000000440 0.000000098 0.000000166 31 6 -0.000000453 -0.000000227 -0.000000082 32 1 -0.000002805 0.000002926 0.000002029 33 1 -0.000002588 0.000000831 0.000001155 34 1 0.000000498 0.000000549 0.000000058 35 1 0.000000133 -0.000001772 -0.000000748 36 1 0.000000040 -0.000003292 -0.000001384 37 1 -0.000000241 -0.000002268 -0.000000862 38 1 0.000000054 -0.000001280 -0.000000514 39 1 0.000001858 0.000001521 0.000000129 40 1 0.000001530 0.000000543 -0.000000185 41 1 0.000000871 0.000002030 0.000000616 42 1 0.000000135 0.000001516 0.000000592 43 1 -0.000000807 -0.000000464 0.000000046 44 1 -0.000001851 -0.000000920 0.000000182 45 1 -0.000001515 -0.000000607 0.000000198 46 1 0.000002296 -0.000000199 -0.000000710 47 1 0.000002322 -0.000001618 -0.000001320 48 1 0.000001957 -0.000000615 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000090 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 55 DE= -7.23D-11 DEPred=-2.94D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00150 0.00259 0.00320 0.00440 Eigenvalues --- 0.00743 0.00970 0.01051 0.01455 0.01655 Eigenvalues --- 0.01751 0.01819 0.01937 0.02041 0.02103 Eigenvalues --- 0.02148 0.02157 0.02179 0.02193 0.02201 Eigenvalues --- 0.02209 0.02210 0.02227 0.02234 0.02246 Eigenvalues --- 0.02268 0.02271 0.02289 0.02353 0.02454 Eigenvalues --- 0.02491 0.02844 0.03018 0.03611 0.04532 Eigenvalues --- 0.04872 0.05023 0.05230 0.05459 0.05570 Eigenvalues --- 0.05665 0.05951 0.06746 0.06969 0.07723 Eigenvalues --- 0.08519 0.08838 0.08995 0.09517 0.12704 Eigenvalues --- 0.14309 0.15566 0.15882 0.15955 0.15972 Eigenvalues --- 0.15993 0.16000 0.16002 0.16010 0.16014 Eigenvalues --- 0.16053 0.16066 0.16393 0.17662 0.17970 Eigenvalues --- 0.18899 0.19829 0.21817 0.22009 0.22060 Eigenvalues --- 0.22807 0.22986 0.23147 0.23612 0.23915 Eigenvalues --- 0.24509 0.24633 0.24847 0.24960 0.25160 Eigenvalues --- 0.25166 0.25541 0.25921 0.26753 0.27880 Eigenvalues --- 0.29375 0.30208 0.30406 0.31136 0.32112 Eigenvalues --- 0.33317 0.34045 0.34521 0.34576 0.34678 Eigenvalues --- 0.34711 0.34943 0.35013 0.35416 0.35483 Eigenvalues --- 0.35500 0.35533 0.35547 0.35617 0.35663 Eigenvalues --- 0.35822 0.35944 0.36149 0.37085 0.38161 Eigenvalues --- 0.39196 0.40178 0.40461 0.42390 0.42565 Eigenvalues --- 0.43375 0.44007 0.45730 0.45827 0.46675 Eigenvalues --- 0.46949 0.47092 0.47346 0.47612 0.47971 Eigenvalues --- 0.48322 0.49349 0.50186 0.52150 0.53364 Eigenvalues --- 0.53681 0.54162 0.54554 0.56185 0.60294 Eigenvalues --- 0.65054 0.68411 1.30521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.82152820D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47614 0.52386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 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0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 -0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00034 0.00000 -0.00000 0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.211606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947388 6.664816 2 9 0 -2.011674 10.803058 2.889769 3 9 0 2.350265 9.529786 -0.057530 4 8 0 1.107041 8.410683 4.442009 5 7 0 1.134215 11.170557 5.057568 6 7 0 2.182606 10.901246 5.861166 7 7 0 2.702015 12.555265 4.412901 8 7 0 -0.483031 7.355933 6.490640 9 7 0 3.712634 4.225113 12.039506 10 6 0 3.095516 11.755736 5.439637 11 6 0 1.462503 12.152743 4.199087 12 6 0 -0.086745 10.392888 5.137870 13 6 0 -0.045002 9.172785 4.182605 14 6 0 -1.330216 8.307872 4.366041 15 6 0 -1.303481 7.079284 3.446898 16 6 0 -1.463205 7.860767 5.798675 17 6 0 -2.194700 7.255917 8.035757 18 6 0 -0.875986 7.013155 7.769641 19 6 0 2.938059 4.698401 11.320604 20 6 0 0.107487 6.424501 8.696826 21 6 0 -0.142961 6.372179 10.074309 22 6 0 0.779624 5.804009 10.938442 23 6 0 1.975765 5.285868 10.427740 24 6 0 2.242382 5.340252 9.055398 25 6 0 1.310166 5.907511 8.199312 26 6 0 0.060985 9.664507 2.744029 27 6 0 1.175200 9.353317 1.965700 28 6 0 1.265692 9.842707 0.671719 29 6 0 0.286428 10.641203 0.103401 30 6 0 -0.830062 10.957702 0.870900 31 6 0 -0.920384 10.467515 2.162841 32 1 0 4.075871 11.808456 5.891423 33 1 0 0.775018 12.536870 3.457814 34 1 0 0.974049 7.975489 5.303719 35 1 0 -2.195503 8.928122 4.118688 36 1 0 -2.751217 7.051397 8.938307 37 1 0 -1.057031 6.792812 10.479335 38 1 0 0.584445 5.766634 12.004085 39 1 0 3.171364 4.937444 8.667974 40 1 0 1.505794 5.947134 7.134044 41 1 0 1.965572 8.736565 2.373474 42 1 0 0.399764 11.002889 -0.911419 43 1 0 -1.629386 11.578489 0.483757 44 1 0 -0.934979 11.038151 4.903611 45 1 0 -0.171364 10.052832 6.171528 46 1 0 -0.415514 6.478914 3.655504 47 1 0 -2.191313 6.465046 3.611121 48 1 0 -1.283017 7.385914 2.398725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828141 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660594 4.226025 4.800401 0.000000 5 N 5.455239 3.838102 5.507735 2.827818 0.000000 6 N 5.987393 5.141092 6.077827 3.061658 1.348118 7 N 7.641766 5.254429 5.409437 4.440985 2.188837 8 N 2.555513 5.213990 7.458668 2.799591 4.384123 9 N 9.343841 12.639412 13.279076 9.057045 10.180122 10 C 7.260219 5.787298 5.977382 4.017297 2.082093 11 C 6.584097 3.950427 5.078072 3.766746 1.345158 12 C 4.072487 2.987900 5.803115 2.416295 1.449815 13 C 4.022184 2.863043 4.882980 1.405451 2.479357 14 C 2.842614 2.978207 5.882771 2.440607 3.840130 15 C 3.723273 3.831243 5.624575 2.928052 5.027439 16 C 1.734138 4.173683 7.184936 2.957890 4.272065 17 C 1.716966 6.252752 9.556594 5.014978 5.939335 18 C 2.539539 6.282221 8.832142 4.118084 5.355393 19 C 8.188733 11.525870 12.375367 8.027997 9.185221 20 C 3.984525 7.575257 9.555710 4.800781 6.068230 21 C 4.696682 8.645368 10.901413 6.118889 7.058562 22 C 6.071701 9.877397 11.715790 7.007538 7.969332 23 C 6.755381 10.156775 11.317773 6.807946 8.011025 24 C 6.293533 9.271150 10.030418 5.656846 7.155637 25 C 4.977564 7.949356 9.076239 4.519343 6.131980 26 C 5.240786 2.369274 3.620454 2.355725 2.961836 27 C 6.417431 3.621025 2.346354 2.650530 3.586599 28 C 7.575731 4.072242 1.343883 4.036205 4.584337 29 C 7.801788 3.615427 2.349590 4.946932 5.053981 30 C 6.868848 2.344345 3.607688 4.795048 4.629458 31 C 5.548990 1.353488 4.062822 3.679077 3.618714 32 H 8.065505 6.861411 6.600007 4.739158 3.123391 33 H 6.732113 3.330831 4.886880 4.254914 2.134255 34 H 4.165827 4.768316 5.749156 0.974487 3.208536 35 H 2.834383 2.249316 6.202161 3.358433 4.122746 36 H 2.452842 7.155885 10.634501 6.078693 6.864707 37 H 4.417749 8.636836 11.407288 6.614380 7.304915 38 H 6.771129 10.732016 12.757820 8.028019 8.818091 39 H 7.120633 9.729181 9.894353 5.846674 7.485767 40 H 4.918511 7.346186 8.078815 3.670849 5.633292 41 H 6.582531 4.511701 2.585917 2.263209 3.717504 42 H 8.834247 4.505995 2.589134 5.989905 6.016339 43 H 7.291710 2.556625 4.508636 5.761144 5.359444 44 H 4.094840 2.295670 6.138478 3.359540 2.079134 45 H 3.531250 3.836603 6.740427 2.705958 2.048110 46 H 4.207411 4.672505 5.544725 2.582344 5.136046 47 H 3.481087 4.401246 6.593751 3.918548 5.940807 48 H 4.619231 3.528305 4.881609 3.307195 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480078 6.441628 0.000000 9 N 9.224078 11.339219 7.628600 0.000000 10 C 1.319563 1.359513 5.767918 10.032417 0.000000 11 C 2.201658 1.320655 5.660892 11.374646 2.088853 12 C 2.435475 3.602588 3.348153 10.005464 3.474940 13 C 3.281369 4.363521 2.969822 10.016495 4.256128 14 C 4.615290 5.856742 2.477465 10.048946 5.712047 15 C 5.708668 6.852995 3.164496 10.350874 6.722454 16 C 4.747668 6.427110 1.301697 8.885677 6.006798 17 C 6.097383 8.073785 2.308074 7.753216 7.414486 18 C 5.302311 7.401674 1.381215 6.860055 6.610130 19 C 8.297678 10.464339 6.488057 1.157923 9.187848 20 C 5.691074 7.916430 2.466482 5.385898 6.925292 21 C 6.608425 8.853021 3.731769 4.830890 7.807087 22 C 7.330001 9.584244 4.877060 3.508247 8.427531 23 C 7.240777 9.463079 5.082480 2.596094 8.245861 24 C 6.413372 8.591883 4.250745 3.508571 7.413502 25 C 5.582604 7.776040 2.869328 4.832122 6.708578 26 C 3.968292 4.256366 4.434248 11.372221 4.565952 27 C 4.311102 4.309574 5.216738 11.585276 4.639770 28 C 5.375091 4.839157 6.565205 12.914002 5.453529 29 C 6.067534 5.298158 7.223703 13.977685 6.132582 30 C 5.829417 5.251052 6.683909 13.809474 6.076214 31 C 4.847089 4.747973 5.348183 12.569047 5.340820 32 H 2.099620 2.152030 6.400595 9.769235 1.080735 33 H 3.229964 2.150778 6.133745 12.302858 3.150000 34 H 3.214251 4.975316 1.978816 8.181442 4.336976 35 H 5.108549 6.101509 3.321218 10.943661 6.142897 36 H 6.973718 8.972714 3.350894 7.706276 8.279842 37 H 6.978679 9.172673 4.068940 5.637101 8.202002 38 H 8.164178 10.401716 5.836390 3.487564 9.234003 39 H 6.665039 8.738257 4.893309 3.488211 7.544337 40 H 5.159604 7.245893 2.520736 5.647925 6.256044 41 H 4.110589 4.391364 4.985264 10.809144 4.448991 42 H 7.004053 6.004882 8.298800 14.987988 6.940444 43 H 6.626195 5.929021 7.431470 14.701858 6.849588 44 H 3.264198 3.971166 4.035052 10.905906 4.128819 45 H 2.521369 4.196576 2.733539 9.136788 3.756069 46 H 5.583207 6.871295 2.968454 9.613153 6.584476 47 H 6.623725 7.853552 3.464612 10.531456 7.699704 48 H 6.029643 6.830781 4.169490 11.308928 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339610 1.550138 0.000000 14 C 4.755017 2.547397 1.559967 0.000000 15 C 5.827216 3.914052 2.551035 1.534591 0.000000 16 C 5.435026 2.956846 2.518803 1.506661 2.483361 17 C 7.216238 4.762543 4.810652 3.914175 4.677937 18 C 6.680774 4.355653 4.268649 3.669756 4.344333 19 C 10.414436 8.933243 8.936991 8.922578 9.254972 20 C 7.408001 5.334041 5.287202 4.936575 5.475520 21 C 8.397063 6.366922 6.524198 6.143354 6.765307 22 C 9.283946 7.446814 7.594076 7.342834 7.879650 23 C 9.285124 7.636644 7.628456 7.536990 7.918456 24 C 8.402500 6.804483 6.607916 6.600023 6.859494 25 C 7.418081 5.607352 5.350928 5.237110 5.548842 26 C 3.205116 2.506559 1.523983 2.531170 3.006522 27 C 3.592679 3.568736 2.536957 3.623769 3.675465 28 C 4.221058 4.698755 3.806972 4.768907 4.683885 29 C 4.521343 5.054383 4.348103 5.121335 5.137515 30 C 4.214357 4.367901 3.843128 4.414494 4.679960 31 C 3.558714 3.090521 2.553833 3.112251 3.643580 32 H 3.132447 4.460836 5.181547 6.618660 7.568237 33 H 1.081515 2.856901 3.537630 4.810541 5.839994 34 H 4.348361 2.645110 1.931030 2.509852 3.072151 35 H 4.877053 2.762449 2.165317 1.092984 2.159909 36 H 8.138757 5.719116 5.868610 4.950110 5.679109 37 H 8.632406 6.514081 6.807150 6.304158 7.042583 38 H 10.122814 8.306481 8.554158 8.274269 8.860742 39 H 8.657464 7.269029 6.957130 7.080299 7.202176 40 H 6.864796 5.126951 4.639050 4.612795 4.771670 41 H 3.905921 3.820641 2.739645 3.875090 3.819101 42 H 5.344984 6.099400 5.431038 6.173129 6.106607 43 H 4.867568 5.044418 4.688193 5.085132 5.397154 44 H 2.736164 1.091211 2.188949 2.810625 4.234434 45 H 3.312049 1.091443 2.178593 2.765431 4.188948 46 H 6.001231 4.198178 2.769848 2.164863 1.091992 47 H 6.785718 4.710426 3.502155 2.169655 1.092017 48 H 5.788078 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400442 26 C 3.861022 6.236330 5.758850 10.319757 6.777580 27 C 4.886776 7.252649 6.585549 10.596705 7.417954 28 C 6.136827 8.537849 7.935594 11.944013 8.799313 29 C 6.574814 8.974321 8.560675 12.968180 9.573899 30 C 5.854472 8.179281 7.946960 12.750447 9.092526 31 C 4.506559 6.813912 6.585649 11.490643 7.752125 32 H 6.802516 8.040141 7.144474 9.017955 7.252954 33 H 5.688164 7.593765 7.199242 11.311225 8.077988 34 H 2.489649 4.245326 3.229472 7.127381 3.830101 35 H 2.120816 4.259073 4.328703 9.803652 5.703615 36 H 3.488745 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734928 2.724660 4.588577 2.160809 38 H 6.861879 5.068455 4.649429 2.673531 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776263 4.027364 2.685752 4.597609 2.150682 41 H 4.924991 7.180644 6.337445 9.864261 6.984476 42 H 7.639956 10.041066 9.638792 13.993280 10.647320 43 H 6.488253 8.719915 8.630990 13.624772 9.850625 44 H 3.343042 5.069766 4.941477 9.816855 6.063083 45 H 2.571579 3.923261 3.505723 8.053038 4.429410 46 H 2.756875 4.791227 4.174155 8.553973 5.068671 47 H 2.695102 4.494763 4.395884 9.426963 5.581266 48 H 3.437676 5.711760 5.399200 10.229377 6.521035 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038284 9.086709 9.048661 7.955567 6.740592 27 C 8.739238 9.657338 9.422907 8.216288 7.123884 28 C 10.121145 11.043231 10.791151 9.566196 8.494257 29 C 10.854858 11.876018 11.752678 10.586033 9.433963 30 C 10.305429 11.423968 11.461918 10.391423 9.153722 31 C 8.942454 10.082137 10.175741 9.154193 7.887203 32 H 8.052838 8.508292 8.217833 7.430349 6.913511 33 H 9.089780 10.064355 10.129101 9.234577 8.168022 34 H 5.155274 6.041791 5.873082 4.756915 3.574069 35 H 6.798175 8.069727 8.394618 7.545776 6.169708 36 H 2.924866 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327010 9.130446 8.762341 7.500645 6.509493 42 H 11.934162 12.945727 12.796274 11.610260 10.478412 43 H 11.013347 12.183940 12.307599 11.286240 10.016524 44 H 7.009615 8.170391 8.489829 7.732982 6.498137 45 H 5.364672 6.456031 6.741621 6.029203 4.846703 46 H 6.425476 7.411143 7.280437 6.125343 4.893942 47 H 6.780647 7.934298 8.075971 7.110765 5.798509 48 H 7.825725 8.926572 8.915994 7.805413 6.523580 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533707 5.463781 6.245526 7.015950 7.070899 33 H 3.044635 3.538581 3.906610 3.883858 3.429603 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742934 4.022162 4.969702 5.021669 4.065926 36 H 7.287379 8.326634 9.605387 10.008474 9.166957 37 H 8.326557 9.166299 10.530254 11.147870 10.474724 38 H 10.060619 10.676257 12.062379 12.863767 12.365105 39 H 8.192234 8.270736 9.572527 10.686797 10.632463 40 H 5.931151 6.198641 7.549489 8.541140 8.353980 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746386 3.990344 4.917414 4.969046 4.034877 45 H 3.457243 4.471191 5.688338 6.113748 5.417502 46 H 3.347513 3.694321 4.800472 5.516775 5.290124 47 H 4.007648 4.731060 5.656816 5.990291 5.435602 48 H 2.667876 3.178210 3.938819 4.281188 3.911149 31 32 33 34 35 31 C 0.000000 32 H 6.376756 0.000000 33 H 2.972133 4.165174 0.000000 34 H 4.434431 4.965716 4.924751 0.000000 35 H 2.796605 7.125240 4.720573 3.515375 0.000000 36 H 7.805687 8.861278 8.518248 5.285999 5.201888 37 H 9.093195 8.517765 9.254857 5.684278 6.805402 38 H 11.009672 9.276762 10.904639 7.065815 8.938825 39 H 9.467884 7.465801 9.520478 5.037472 8.088557 40 H 7.143741 6.519548 7.581116 2.783356 5.628344 41 H 3.371838 5.125022 4.127412 3.185701 4.516305 42 H 3.388287 7.774404 4.645869 6.937066 6.028436 43 H 2.134542 7.864203 3.942672 6.556791 4.534056 44 H 2.799582 5.165053 2.694547 3.631029 2.580163 45 H 4.099093 4.604311 3.798727 2.525949 3.094553 46 H 4.288575 7.319557 6.176996 2.624355 3.062927 47 H 4.442131 8.545725 6.759413 3.894335 2.514833 48 H 3.111817 7.776600 5.647081 3.725713 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304756 0.000000 38 H 4.709167 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257416 8.866752 10.172348 7.450368 5.536727 42 H 11.070685 12.230956 13.937816 11.672024 9.566265 43 H 9.655696 11.096931 13.091855 11.581540 9.261092 44 H 5.955812 7.009030 8.972974 8.261422 6.070474 45 H 4.829008 5.474426 7.277462 6.601005 4.538287 46 H 5.804417 6.861104 8.438369 6.353478 4.009296 47 H 5.388526 6.968960 8.867607 7.527525 5.133013 48 H 6.710711 8.105499 9.918288 8.070936 5.680740 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484651 5.966352 4.506581 0.000000 45 H 4.552392 7.169165 6.066646 1.778082 0.000000 46 H 3.522806 6.479800 6.126919 4.755445 4.377543 47 H 4.896046 6.910793 6.020254 4.915505 4.848514 48 H 3.518270 5.183754 4.622202 4.442343 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934230505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000020 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2428 2173. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000039 -0.000002978 -0.000001284 2 9 -0.000000924 -0.000001349 -0.000000248 3 9 0.000001087 0.000002898 0.000000860 4 8 0.000000419 0.000000840 0.000000266 5 7 -0.000001976 0.000000805 0.000001010 6 7 -0.000002076 0.000001269 0.000000887 7 7 -0.000002743 0.000002042 0.000001607 8 7 0.000000458 -0.000000857 -0.000000512 9 7 0.000001244 0.000001264 0.000000106 10 6 -0.000002763 0.000002467 0.000001922 11 6 -0.000002591 0.000001101 0.000001255 12 6 -0.000001468 -0.000000284 0.000000357 13 6 -0.000000091 0.000000160 -0.000000123 14 6 0.000000534 -0.000001158 -0.000000603 15 6 0.000001902 -0.000000802 -0.000000833 16 6 0.000000545 -0.000001607 -0.000000731 17 6 0.000000152 -0.000002697 -0.000001104 18 6 0.000000536 -0.000001517 -0.000000785 19 6 0.000001205 0.000000735 0.000000083 20 6 0.000000673 -0.000000945 -0.000000595 21 6 0.000000193 -0.000001461 -0.000000712 22 6 0.000000427 -0.000000948 -0.000000501 23 6 0.000000938 0.000000208 -0.000000251 24 6 0.000001393 0.000000736 0.000000039 25 6 0.000001070 0.000000239 -0.000000272 26 6 -0.000000028 0.000000422 0.000000165 27 6 0.000000503 0.000001498 0.000000460 28 6 0.000000450 0.000001851 0.000000739 29 6 0.000000151 0.000001192 0.000000382 30 6 -0.000000436 0.000000102 0.000000203 31 6 -0.000000495 -0.000000277 0.000000140 32 1 -0.000002815 0.000002968 0.000001998 33 1 -0.000002596 0.000000802 0.000000999 34 1 0.000000526 0.000000538 0.000000118 35 1 0.000000111 -0.000001725 -0.000000778 36 1 0.000000011 -0.000003314 -0.000001376 37 1 -0.000000305 -0.000002307 -0.000000875 38 1 0.000000043 -0.000001329 -0.000000554 39 1 0.000001838 0.000001597 0.000000138 40 1 0.000001536 0.000000592 -0.000000196 41 1 0.000000857 0.000002048 0.000000567 42 1 0.000000111 0.000001520 0.000000594 43 1 -0.000000812 -0.000000445 0.000000023 44 1 -0.000001858 -0.000000881 0.000000091 45 1 -0.000001452 -0.000000561 0.000000171 46 1 0.000002249 -0.000000193 -0.000000733 47 1 0.000002267 -0.000001653 -0.000001325 48 1 0.000001958 -0.000000609 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000068 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 56 DE= 5.50D-11 DEPred=-4.21D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00090 0.00164 0.00263 0.00387 0.00621 Eigenvalues --- 0.00722 0.00892 0.01053 0.01554 0.01651 Eigenvalues --- 0.01735 0.01818 0.01938 0.02039 0.02102 Eigenvalues --- 0.02145 0.02152 0.02169 0.02193 0.02200 Eigenvalues --- 0.02208 0.02211 0.02226 0.02234 0.02248 Eigenvalues --- 0.02268 0.02270 0.02288 0.02358 0.02475 Eigenvalues --- 0.02499 0.02836 0.03053 0.03625 0.04535 Eigenvalues --- 0.04918 0.05153 0.05178 0.05485 0.05573 Eigenvalues --- 0.05668 0.05995 0.06722 0.06972 0.07866 Eigenvalues --- 0.08420 0.08601 0.08952 0.09504 0.12694 Eigenvalues --- 0.14308 0.15517 0.15892 0.15962 0.15973 Eigenvalues --- 0.15992 0.16000 0.16002 0.16011 0.16020 Eigenvalues --- 0.16060 0.16067 0.16409 0.17643 0.17933 Eigenvalues --- 0.19119 0.20170 0.21802 0.21983 0.22042 Eigenvalues --- 0.22800 0.22957 0.23190 0.23635 0.23857 Eigenvalues --- 0.24357 0.24635 0.24801 0.24977 0.25113 Eigenvalues --- 0.25167 0.25470 0.25874 0.26626 0.27728 Eigenvalues --- 0.29358 0.30295 0.30356 0.31218 0.31953 Eigenvalues --- 0.33303 0.34024 0.34220 0.34570 0.34585 Eigenvalues --- 0.34690 0.34820 0.35007 0.35432 0.35482 Eigenvalues --- 0.35501 0.35537 0.35547 0.35620 0.35628 Eigenvalues --- 0.35823 0.35947 0.36147 0.36786 0.38145 Eigenvalues --- 0.39063 0.39767 0.40517 0.42447 0.42564 Eigenvalues --- 0.43201 0.44086 0.45757 0.45827 0.46543 Eigenvalues --- 0.46925 0.47084 0.47296 0.47653 0.48002 Eigenvalues --- 0.48366 0.49333 0.50212 0.52074 0.52900 Eigenvalues --- 0.53552 0.54071 0.54247 0.56133 0.60318 Eigenvalues --- 0.64988 0.68367 1.30550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.78181169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove 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)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86869 0.00000 -0.00000 0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 -0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 -0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 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0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.280601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947386 6.664816 2 9 0 -2.011674 10.803060 2.889770 3 9 0 2.350260 9.529782 -0.057534 4 8 0 1.107039 8.410682 4.442008 5 7 0 1.134221 11.170555 5.057565 6 7 0 2.182608 10.901244 5.861168 7 7 0 2.702026 12.555256 4.412897 8 7 0 -0.483031 7.355936 6.490642 9 7 0 3.712636 4.225118 12.039507 10 6 0 3.095521 11.755732 5.439639 11 6 0 1.462514 12.152735 4.199080 12 6 0 -0.086743 10.392890 5.137868 13 6 0 -0.045003 9.172785 4.182604 14 6 0 -1.330218 8.307875 4.366043 15 6 0 -1.303487 7.079287 3.446899 16 6 0 -1.463206 7.860769 5.798677 17 6 0 -2.194702 7.255913 8.035757 18 6 0 -0.875987 7.013155 7.769642 19 6 0 2.938061 4.698405 11.320606 20 6 0 0.107487 6.424502 8.696827 21 6 0 -0.142970 6.372161 10.074307 22 6 0 0.779616 5.803993 10.938441 23 6 0 1.975766 5.285871 10.427742 24 6 0 2.242392 5.340274 9.055402 25 6 0 1.310175 5.907531 8.199316 26 6 0 0.060984 9.664506 2.744028 27 6 0 1.175197 9.353316 1.965698 28 6 0 1.265689 9.842704 0.671717 29 6 0 0.286425 10.641202 0.103400 30 6 0 -0.830064 10.957702 0.870900 31 6 0 -0.920385 10.467515 2.162841 32 1 0 4.075875 11.808453 5.891429 33 1 0 0.775034 12.536859 3.457801 34 1 0 0.974049 7.975491 5.303719 35 1 0 -2.195504 8.928127 4.118692 36 1 0 -2.751220 7.051392 8.938306 37 1 0 -1.057048 6.792778 10.479333 38 1 0 0.584430 5.766603 12.004082 39 1 0 3.171381 4.937481 8.667979 40 1 0 1.505811 5.947168 7.134049 41 1 0 1.965569 8.736563 2.373471 42 1 0 0.399759 11.002887 -0.911420 43 1 0 -1.629388 11.578490 0.483758 44 1 0 -0.934974 11.038155 4.903608 45 1 0 -0.171362 10.052836 6.171527 46 1 0 -0.415521 6.478915 3.655503 47 1 0 -2.191320 6.465052 3.611123 48 1 0 -1.283024 7.385918 2.398726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828143 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660595 4.226025 4.800401 0.000000 5 N 5.455246 3.838104 5.507733 2.827817 0.000000 6 N 5.987397 5.141094 6.077832 3.061660 1.348118 7 N 7.641773 5.254434 5.409435 4.440982 2.188837 8 N 2.555513 5.213990 7.458669 2.799592 4.384123 9 N 9.343841 12.639412 13.279079 9.057046 10.180120 10 C 7.260224 5.787301 5.977389 4.017298 2.082093 11 C 6.584105 3.950431 5.078064 3.766741 1.345158 12 C 4.072494 2.987899 5.803114 2.416296 1.449815 13 C 4.022186 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882772 2.440607 3.840129 15 C 3.723269 3.831240 5.624575 2.928053 5.027438 16 C 1.734138 4.173683 7.184937 2.957890 4.272066 17 C 1.716966 6.252754 9.556596 5.014980 5.939341 18 C 2.539539 6.282222 8.832143 4.118085 5.355396 19 C 8.188734 11.525870 12.375369 8.027998 9.185218 20 C 3.984525 7.575257 9.555712 4.800782 6.068231 21 C 4.696681 8.645374 10.901420 6.118896 7.058576 22 C 6.071701 9.877402 11.715796 7.007545 7.969343 23 C 6.755381 10.156774 11.317775 6.807947 8.011024 24 C 6.293533 9.271145 10.030414 5.656840 7.155622 25 C 4.977565 7.949350 9.076235 4.519336 6.131964 26 C 5.240788 2.369273 3.620454 2.355725 2.961836 27 C 6.417433 3.621024 2.346354 2.650531 3.586598 28 C 7.575732 4.072242 1.343883 4.036205 4.584337 29 C 7.801789 3.615427 2.349590 4.946933 5.053981 30 C 6.868850 2.344345 3.607687 4.795049 4.629458 31 C 5.548992 1.353488 4.062822 3.679077 3.618715 32 H 8.065509 6.861415 6.600019 4.739161 3.123391 33 H 6.732123 3.330835 4.886862 4.254906 2.134255 34 H 4.165828 4.768316 5.749157 0.974487 3.208532 35 H 2.834383 2.249314 6.202162 3.358433 4.122745 36 H 2.452842 7.155887 10.634502 6.078695 6.864714 37 H 4.417748 8.636847 11.407300 6.614392 7.304940 38 H 6.771129 10.732023 12.757831 8.028028 8.818110 39 H 7.120634 9.729171 9.894344 5.846663 7.485742 40 H 4.918513 7.346175 8.078804 3.670832 5.633261 41 H 6.582533 4.511701 2.585917 2.263210 3.717502 42 H 8.834248 4.505995 2.589134 5.989905 6.016339 43 H 7.291711 2.556625 4.508636 5.761144 5.359446 44 H 4.094851 2.295668 6.138475 3.359540 2.079134 45 H 3.531257 3.836601 6.740427 2.705959 2.048109 46 H 4.207407 4.672503 5.544725 2.582345 5.136046 47 H 3.481081 4.401243 6.593752 3.918549 5.940806 48 H 4.619227 3.528301 4.881610 3.307196 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480076 6.441626 0.000000 9 N 9.224073 11.339211 7.628601 0.000000 10 C 1.319563 1.359513 5.767915 10.032410 0.000000 11 C 2.201658 1.320655 5.660891 11.374641 2.088853 12 C 2.435475 3.602588 3.348154 10.005464 3.474940 13 C 3.281371 4.363520 2.969823 10.016496 4.256130 14 C 4.615290 5.856742 2.477465 10.048947 5.712048 15 C 5.708669 6.852994 3.164498 10.350878 6.722457 16 C 4.747668 6.427110 1.301697 8.885678 6.006799 17 C 6.097386 8.073791 2.308074 7.753217 7.414490 18 C 5.302312 7.401675 1.381215 6.860056 6.610130 19 C 8.297673 10.464332 6.488058 1.157923 9.187841 20 C 5.691073 7.916428 2.466482 5.385899 6.925289 21 C 6.608438 8.853035 3.731771 4.830890 7.807100 22 C 7.330011 9.584255 4.877061 3.508247 8.427540 23 C 7.240773 9.463074 5.082480 2.596094 8.245855 24 C 6.413353 8.591861 4.250744 3.508571 7.413479 25 C 5.582584 7.776018 2.869326 4.832122 6.708557 26 C 3.968295 4.256367 4.434249 11.372222 4.565956 27 C 4.311107 4.309572 5.216739 11.585277 4.639776 28 C 5.375096 4.839156 6.565206 12.914004 5.453536 29 C 6.067538 5.298160 7.223704 13.977687 6.132589 30 C 5.829421 5.251055 6.683910 13.809475 6.076220 31 C 4.847092 4.747976 5.348183 12.569047 5.340825 32 H 2.099620 2.152030 6.400592 9.769226 1.080735 33 H 3.229964 2.150778 6.133744 12.302854 3.150000 34 H 3.214248 4.975310 1.978817 8.181443 4.336974 35 H 5.108549 6.101510 3.321218 10.943661 6.142898 36 H 6.973722 8.972722 3.350894 7.706277 8.279847 37 H 6.978704 9.172700 4.068943 5.637101 8.202027 38 H 8.164197 10.401736 5.836392 3.487564 9.234022 39 H 6.665008 8.738222 4.893307 3.488211 7.544302 40 H 5.159569 7.245855 2.520732 5.647925 6.256007 41 H 4.110594 4.391360 4.985265 10.809146 4.448996 42 H 7.004058 6.004884 8.298801 14.987990 6.940451 43 H 6.626199 5.929027 7.431470 14.701859 6.849594 44 H 3.264197 3.971167 4.035055 10.905908 4.128818 45 H 2.521367 4.196575 2.733540 9.136790 3.756067 46 H 5.583209 6.871293 2.968456 9.613158 6.584479 47 H 6.623727 7.853552 3.464615 10.531461 7.699705 48 H 6.029645 6.830780 4.169492 11.308932 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339608 1.550137 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827213 3.914052 2.551035 1.534591 0.000000 16 C 5.435027 2.956849 2.518804 1.506661 2.483361 17 C 7.216245 4.762550 4.810654 3.914174 4.677935 18 C 6.680777 4.355657 4.268651 3.669756 4.344333 19 C 10.414432 8.933244 8.936991 8.922580 9.254976 20 C 7.408001 5.334043 5.287204 4.936576 5.475521 21 C 8.397077 6.366935 6.524206 6.143357 6.765306 22 C 9.283957 7.446825 7.594083 7.342836 7.879650 23 C 9.285121 7.636645 7.628457 7.536991 7.918459 24 C 8.402482 6.804475 6.607911 6.600022 6.859499 25 C 7.418063 5.607342 5.350922 5.237109 5.548847 26 C 3.205112 2.506558 1.523983 2.531170 3.006521 27 C 3.592673 3.568735 2.536958 3.623770 3.675465 28 C 4.221052 4.698753 3.806972 4.768907 4.683885 29 C 4.521340 5.054382 4.348103 5.121335 5.137514 30 C 4.214357 4.367900 3.843128 4.414494 4.679958 31 C 3.558714 3.090520 2.553833 3.112251 3.643578 32 H 3.132447 4.460836 5.181550 6.618661 7.568241 33 H 1.081515 2.856901 3.537625 4.810539 5.839988 34 H 4.348355 2.645109 1.931030 2.509853 3.072154 35 H 4.877054 2.762449 2.165317 1.092984 2.159909 36 H 8.138766 5.719124 5.868613 4.950110 5.679107 37 H 8.632433 6.514104 6.807162 6.304162 7.042580 38 H 10.122834 8.306497 8.554167 8.274272 8.860741 39 H 8.657435 7.269013 6.957120 7.080297 7.202184 40 H 6.864763 5.126930 4.639036 4.612792 4.771679 41 H 3.905912 3.820641 2.739645 3.875091 3.819102 42 H 5.344980 6.099399 5.431038 6.173129 6.106606 43 H 4.867570 5.044417 4.688193 5.085131 5.397152 44 H 2.736165 1.091211 2.188949 2.810626 4.234434 45 H 3.312050 1.091443 2.178593 2.765430 4.188949 46 H 6.001227 4.198178 2.769848 2.164863 1.091992 47 H 6.785716 4.710426 3.502155 2.169655 1.092017 48 H 5.788074 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400441 26 C 3.861023 6.236332 5.758851 10.319758 6.777581 27 C 4.886777 7.252651 6.585550 10.596706 7.417955 28 C 6.136827 8.537851 7.935595 11.944015 8.799315 29 C 6.574815 8.974322 8.560677 12.968181 9.573900 30 C 5.854472 8.179282 7.946961 12.750448 9.092526 31 C 4.506559 6.813914 6.585650 11.490644 7.752125 32 H 6.802516 8.040143 7.144473 9.017946 7.252950 33 H 5.688165 7.593774 7.199246 11.311222 8.077989 34 H 2.489649 4.245328 3.229473 7.127381 3.830102 35 H 2.120816 4.259073 4.328703 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734924 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879599 4.636445 2.673579 3.405806 40 H 3.776261 4.027367 2.685752 4.597609 2.150682 41 H 4.924992 7.180646 6.337447 9.864263 6.984478 42 H 7.639957 10.041067 9.638793 13.993282 10.647321 43 H 6.488253 8.719917 8.630991 13.624773 9.850626 44 H 3.343046 5.069776 4.941483 9.816858 6.063088 45 H 2.571582 3.923269 3.505728 8.053040 4.429414 46 H 2.756874 4.791225 4.174156 8.553977 5.068673 47 H 2.695101 4.494760 4.395885 9.426968 5.581268 48 H 3.437675 5.711758 5.399201 10.229380 6.521037 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086715 9.048662 7.955562 6.740586 27 C 8.739245 9.657344 9.422908 8.216284 7.123879 28 C 10.121151 11.043237 10.791152 9.566191 8.494252 29 C 10.854865 11.876024 11.752679 10.586028 9.433958 30 C 10.305435 11.423973 11.461918 10.391418 9.153717 31 C 8.942460 10.082142 10.175741 9.154188 7.887197 32 H 8.052850 8.508301 8.217826 7.430324 6.913488 33 H 9.089795 10.064367 10.129099 9.234561 8.168006 34 H 5.155280 6.041796 5.873083 4.756910 3.574062 35 H 6.798177 8.069729 8.394619 7.545774 6.169706 36 H 2.924863 4.245391 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130453 8.762343 7.500641 6.509488 42 H 11.934169 12.945733 12.796275 11.610256 10.478408 43 H 11.013353 12.183945 12.307599 11.286235 10.016518 44 H 7.009630 8.170403 8.489831 7.732975 6.498130 45 H 5.364687 6.456044 6.741623 6.029195 4.846693 46 H 6.425475 7.411144 7.280441 6.125350 4.893950 47 H 6.780643 7.934296 8.075975 7.110774 5.798519 48 H 7.825725 8.926573 8.915997 7.805418 6.523584 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533713 5.463789 6.245535 7.015959 7.070907 33 H 3.044626 3.538566 3.906594 3.883846 3.429596 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021670 4.065926 36 H 7.287382 8.326636 9.605388 10.008475 9.166959 37 H 8.326569 9.166311 10.530266 11.147882 10.474736 38 H 10.060628 10.676267 12.062389 12.863777 12.365114 39 H 8.192224 8.270727 9.572518 10.686788 10.632454 40 H 5.931139 6.198629 7.549477 8.541129 8.353969 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746384 3.990341 4.917410 4.969042 4.034874 45 H 3.457243 4.471191 5.688337 6.113747 5.417501 46 H 3.347512 3.694321 4.800472 5.516774 5.290123 47 H 4.007647 4.731061 5.656815 5.990290 5.435600 48 H 2.667874 3.178210 3.938819 4.281187 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376762 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965714 4.924743 0.000000 35 H 2.796605 7.125241 4.720574 3.515376 0.000000 36 H 7.805689 8.861281 8.518259 5.286001 5.201887 37 H 9.093206 8.517790 9.254885 5.684289 6.805405 38 H 11.009680 9.276781 10.904660 7.065823 8.938827 39 H 9.467875 7.465761 9.520451 5.037462 8.088555 40 H 7.143729 6.519508 7.581085 2.783338 5.628341 41 H 3.371838 5.125030 4.127396 3.185702 4.516306 42 H 3.388287 7.774414 4.645858 6.937067 6.028437 43 H 2.134542 7.864211 3.942670 6.556791 4.534055 44 H 2.799579 5.165052 2.694549 3.631029 2.580164 45 H 4.099092 4.604309 3.798729 2.525949 3.094552 46 H 4.288573 7.319561 6.176989 2.624359 3.062927 47 H 4.442129 8.545728 6.759409 3.894339 2.514833 48 H 3.111814 7.776605 5.647072 3.725716 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866764 10.172358 7.450359 5.536714 42 H 11.070686 12.230967 13.937825 11.672015 9.566254 43 H 9.655698 11.096942 13.091863 11.581531 9.261081 44 H 5.955822 7.009054 8.972992 8.261409 6.070457 45 H 4.829016 5.474451 7.277480 6.600990 4.538267 46 H 5.804414 6.861102 8.438368 6.353488 4.009308 47 H 5.388521 6.968951 8.867603 7.527539 5.133030 48 H 6.710709 8.105497 9.918287 8.070942 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484649 5.966348 4.506578 0.000000 45 H 4.552393 7.169164 6.066644 1.778082 0.000000 46 H 3.522808 6.479799 6.126917 4.755446 4.377545 47 H 4.896047 6.910792 6.020252 4.915506 4.848515 48 H 3.518272 5.183753 4.622199 4.442342 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933561211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000009 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3087. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2433 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000088 -0.000002998 -0.000001251 2 9 -0.000000991 -0.000001304 -0.000000259 3 9 0.000001019 0.000002911 0.000000931 4 8 0.000000406 0.000000895 0.000000252 5 7 -0.000002021 0.000000662 0.000000776 6 7 -0.000002068 0.000001536 0.000001309 7 7 -0.000003009 0.000002130 0.000001718 8 7 0.000000689 -0.000000867 -0.000000574 9 7 0.000001327 0.000001224 0.000000182 10 6 -0.000002539 0.000002157 0.000001618 11 6 -0.000002515 0.000001344 0.000001240 12 6 -0.000001413 -0.000000253 0.000000265 13 6 -0.000000069 -0.000000099 0.000000042 14 6 0.000000530 -0.000001109 -0.000000587 15 6 0.000001852 -0.000000866 -0.000000894 16 6 0.000000364 -0.000001469 -0.000000782 17 6 0.000000164 -0.000002645 -0.000001141 18 6 0.000000403 -0.000001517 -0.000000720 19 6 0.000000946 0.000000873 -0.000000168 20 6 0.000000605 -0.000000931 -0.000000565 21 6 0.000000206 -0.000001420 -0.000000603 22 6 0.000000484 -0.000000930 -0.000000496 23 6 0.000001028 0.000000157 -0.000000134 24 6 0.000001366 0.000000698 0.000000012 25 6 0.000001249 0.000000103 -0.000000277 26 6 -0.000000016 0.000000380 0.000000175 27 6 0.000000500 0.000001481 0.000000484 28 6 0.000000567 0.000001865 0.000000559 29 6 0.000000078 0.000001189 0.000000491 30 6 -0.000000440 0.000000109 0.000000181 31 6 -0.000000488 -0.000000247 -0.000000025 32 1 -0.000002815 0.000002934 0.000002015 33 1 -0.000002590 0.000000813 0.000001096 34 1 0.000000482 0.000000539 0.000000067 35 1 0.000000134 -0.000001762 -0.000000758 36 1 0.000000022 -0.000003321 -0.000001381 37 1 -0.000000282 -0.000002258 -0.000000866 38 1 0.000000039 -0.000001266 -0.000000566 39 1 0.000001805 0.000001558 0.000000116 40 1 0.000001519 0.000000548 -0.000000219 41 1 0.000000867 0.000002028 0.000000600 42 1 0.000000128 0.000001519 0.000000594 43 1 -0.000000802 -0.000000454 0.000000043 44 1 -0.000001858 -0.000000901 0.000000159 45 1 -0.000001491 -0.000000596 0.000000189 46 1 0.000002282 -0.000000202 -0.000000718 47 1 0.000002306 -0.000001626 -0.000001321 48 1 0.000001955 -0.000000613 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000040 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 57 DE= -8.64D-12 DEPred=-1.28D-11 R= 6.75D-01 Trust test= 6.75D-01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00146 0.00260 0.00317 0.00445 Eigenvalues --- 0.00733 0.00936 0.01023 0.01454 0.01652 Eigenvalues --- 0.01736 0.01813 0.01937 0.02041 0.02103 Eigenvalues --- 0.02147 0.02153 0.02172 0.02193 0.02200 Eigenvalues --- 0.02209 0.02210 0.02227 0.02234 0.02246 Eigenvalues --- 0.02268 0.02269 0.02288 0.02362 0.02462 Eigenvalues --- 0.02491 0.02847 0.02999 0.03611 0.04536 Eigenvalues --- 0.04886 0.05041 0.05194 0.05463 0.05567 Eigenvalues --- 0.05665 0.05965 0.06738 0.06949 0.07806 Eigenvalues --- 0.08502 0.08643 0.08874 0.09457 0.12720 Eigenvalues --- 0.14241 0.15573 0.15883 0.15950 0.15972 Eigenvalues --- 0.15992 0.16000 0.16001 0.16007 0.16013 Eigenvalues --- 0.16049 0.16061 0.16386 0.17613 0.17930 Eigenvalues --- 0.19100 0.20037 0.21812 0.21999 0.22048 Eigenvalues --- 0.22756 0.22976 0.23145 0.23614 0.23939 Eigenvalues --- 0.24362 0.24626 0.24847 0.24973 0.25149 Eigenvalues --- 0.25164 0.25498 0.25925 0.26784 0.27843 Eigenvalues --- 0.29338 0.30218 0.30328 0.31196 0.31731 Eigenvalues --- 0.33329 0.34011 0.34530 0.34577 0.34691 Eigenvalues --- 0.34697 0.34898 0.35010 0.35425 0.35483 Eigenvalues --- 0.35502 0.35535 0.35547 0.35622 0.35644 Eigenvalues --- 0.35825 0.35950 0.36151 0.37010 0.38474 Eigenvalues --- 0.39098 0.39484 0.40445 0.42424 0.42559 Eigenvalues --- 0.43601 0.43945 0.45691 0.45831 0.46622 Eigenvalues --- 0.46909 0.47103 0.47367 0.47606 0.47983 Eigenvalues --- 0.48361 0.49235 0.50182 0.52245 0.53111 Eigenvalues --- 0.53599 0.54176 0.54310 0.56167 0.60318 Eigenvalues --- 0.64995 0.68342 1.30421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.00957418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63895465D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 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0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 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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=-2.096638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947376 6.664809 2 9 0 -2.011679 10.803057 2.889765 3 9 0 2.350269 9.529794 -0.057524 4 8 0 1.107039 8.410691 4.442012 5 7 0 1.134206 11.170557 5.057579 6 7 0 2.182587 10.901250 5.861192 7 7 0 2.702019 12.555252 4.412915 8 7 0 -0.483031 7.355932 6.490634 9 7 0 3.712641 4.225126 12.039499 10 6 0 3.095506 11.755730 5.439662 11 6 0 1.462508 12.152733 4.199092 12 6 0 -0.086756 10.392889 5.137873 13 6 0 -0.045006 9.172787 4.182605 14 6 0 -1.330217 8.307869 4.366036 15 6 0 -1.303472 7.079281 3.446893 16 6 0 -1.463207 7.860763 5.798670 17 6 0 -2.194702 7.255907 8.035751 18 6 0 -0.875986 7.013153 7.769635 19 6 0 2.938065 4.698410 11.320598 20 6 0 0.107488 6.424502 8.696821 21 6 0 -0.142940 6.372221 10.074309 22 6 0 0.779647 5.804054 10.938442 23 6 0 1.975769 5.285874 10.427734 24 6 0 2.242366 5.340216 9.055387 25 6 0 1.310149 5.907473 8.199301 26 6 0 0.060984 9.664510 2.744030 27 6 0 1.175200 9.353323 1.965703 28 6 0 1.265695 9.842713 0.671722 29 6 0 0.286430 10.641209 0.103404 30 6 0 -0.830062 10.957705 0.870900 31 6 0 -0.920386 10.467517 2.162840 32 1 0 4.075857 11.808451 5.891458 33 1 0 0.775031 12.536856 3.457809 34 1 0 0.974045 7.975489 5.303718 35 1 0 -2.195506 8.928114 4.118681 36 1 0 -2.751218 7.051381 8.938299 37 1 0 -1.056994 6.792886 10.479338 38 1 0 0.584485 5.766711 12.004089 39 1 0 3.171333 4.937378 8.667958 40 1 0 1.505760 5.947064 7.134028 41 1 0 1.965572 8.736572 2.373478 42 1 0 0.399767 11.002895 -0.911416 43 1 0 -1.629386 11.578491 0.483755 44 1 0 -0.934988 11.038152 4.903612 45 1 0 -0.171379 10.052830 6.171529 46 1 0 -0.415502 6.478916 3.655500 47 1 0 -2.191301 6.465038 3.611113 48 1 0 -1.283008 7.385912 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828145 0.000000 3 F 8.713506 5.416115 0.000000 4 O 4.660593 4.226025 4.800400 0.000000 5 N 5.455237 3.838108 5.507740 2.827812 0.000000 6 N 5.987384 5.141098 6.077846 3.061659 1.348118 7 N 7.641765 5.254439 5.409432 4.440968 2.188837 8 N 2.555513 5.213990 7.458663 2.799588 4.384115 9 N 9.343839 12.639409 13.279064 9.057038 10.180106 10 C 7.260212 5.787306 5.977393 4.017287 2.082093 11 C 6.584099 3.950435 5.078062 3.766729 1.345159 12 C 4.072487 2.987902 5.803117 2.416294 1.449814 13 C 4.022183 2.863044 4.882980 1.405450 2.479356 14 C 2.842615 2.978209 5.882769 2.440607 3.840130 15 C 3.723275 3.831247 5.624570 2.928051 5.027438 16 C 1.734138 4.173684 7.184934 2.957889 4.272062 17 C 1.716966 6.252755 9.556591 5.014975 5.939328 18 C 2.539539 6.282221 8.832136 4.118079 5.355383 19 C 8.188732 11.525867 12.375356 8.027990 9.185205 20 C 3.984524 7.575257 9.555703 4.800776 6.068218 21 C 4.696683 8.645355 10.901394 6.118870 7.058520 22 C 6.071702 9.877385 11.715770 7.007521 7.969292 23 C 6.755379 10.156773 11.317763 6.807940 8.011011 24 C 6.293530 9.271161 10.030421 5.656855 7.155652 25 C 4.977561 7.949368 9.076245 4.519355 6.132000 26 C 5.240787 2.369274 3.620454 2.355724 2.961839 27 C 6.417431 3.621024 2.346354 2.650530 3.586603 28 C 7.575731 4.072242 1.343883 4.036205 4.584343 29 C 7.801789 3.615427 2.349590 4.946932 5.053988 30 C 6.868851 2.344344 3.607688 4.795048 4.629464 31 C 5.548993 1.353488 4.062822 3.679077 3.618719 32 H 8.065495 6.861420 6.600024 4.739150 3.123391 33 H 6.732120 3.330839 4.886856 4.254894 2.134255 34 H 4.165824 4.768318 5.749154 0.974487 3.208535 35 H 2.834386 2.249319 6.202159 3.358433 4.122749 36 H 2.452843 7.155889 10.634498 6.078690 6.864701 37 H 4.417752 8.636811 11.407260 6.614351 7.304850 38 H 6.771132 10.731996 12.757794 8.027995 8.818035 39 H 7.120630 9.729199 9.894366 5.846694 7.485803 40 H 4.918505 7.346211 8.078835 3.670883 5.633344 41 H 6.582529 4.511701 2.585917 2.263208 3.717506 42 H 8.834248 4.505995 2.589134 5.989904 6.016346 43 H 7.291714 2.556625 4.508636 5.761144 5.359452 44 H 4.094845 2.295672 6.138480 3.359539 2.079135 45 H 3.531246 3.836603 6.740429 2.705957 2.048109 46 H 4.207413 4.672508 5.544718 2.582341 5.136041 47 H 3.481090 4.401252 6.593746 3.918546 5.940806 48 H 4.619233 3.528309 4.881605 3.307195 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480066 6.441614 0.000000 9 N 9.224055 11.339187 7.628599 0.000000 10 C 1.319563 1.359513 5.767902 10.032383 0.000000 11 C 2.201658 1.320655 5.660882 11.374623 2.088853 12 C 2.435474 3.602588 3.348150 10.005458 3.474939 13 C 3.281373 4.363515 2.969819 10.016489 4.256126 14 C 4.615291 5.856739 2.477464 10.048943 5.712044 15 C 5.708669 6.852987 3.164494 10.350869 6.722449 16 C 4.747661 6.427103 1.301697 8.885675 6.006790 17 C 6.097367 8.073777 2.308074 7.753215 7.414471 18 C 5.302294 7.401659 1.381215 6.860054 6.610111 19 C 8.297655 10.464309 6.488056 1.157923 9.187816 20 C 5.691054 7.916409 2.466482 5.385897 6.925268 21 C 6.608368 8.852968 3.731765 4.830890 7.807026 22 C 7.329947 9.584190 4.877056 3.508247 8.427469 23 C 7.240755 9.463052 5.082479 2.596093 8.245831 24 C 6.413388 8.591890 4.250747 3.508570 7.413510 25 C 5.582626 7.776053 2.869332 4.832121 6.708594 26 C 3.968302 4.256364 4.434245 11.372214 4.565956 27 C 4.311118 4.309567 5.216733 11.585266 4.639776 28 C 5.375108 4.839155 6.565201 12.913993 5.453540 29 C 6.067549 5.298162 7.223699 13.977676 6.132595 30 C 5.829430 5.251059 6.683907 13.809468 6.076226 31 C 4.847099 4.747978 5.348181 12.569041 5.340828 32 H 2.099619 2.152030 6.400577 9.769194 1.080735 33 H 3.229964 2.150778 6.133736 12.302838 3.150000 34 H 3.214254 4.975304 1.978810 8.181436 4.336969 35 H 5.108552 6.101512 3.321218 10.943659 6.142899 36 H 6.973701 8.972708 3.350894 7.706273 8.279828 37 H 6.978597 9.172596 4.068932 5.637102 8.201915 38 H 8.164105 10.401642 5.836385 3.487564 9.233920 39 H 6.665082 8.738287 4.893313 3.488210 7.544374 40 H 5.159667 7.245939 2.520745 5.647924 6.256098 41 H 4.110605 4.391353 4.985258 10.809133 4.448995 42 H 7.004070 6.004888 8.298797 14.987979 6.940458 43 H 6.626207 5.929033 7.431469 14.701853 6.849601 44 H 3.264196 3.971170 4.035053 10.905902 4.128820 45 H 2.521365 4.196577 2.733535 9.136784 3.756067 46 H 5.583205 6.871279 2.968451 9.613146 6.584465 47 H 6.623724 7.853546 3.464610 10.531450 7.699698 48 H 6.029648 6.830776 4.169488 11.308922 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547398 1.559967 0.000000 15 C 5.827209 3.914054 2.551035 1.534591 0.000000 16 C 5.435022 2.956846 2.518802 1.506661 2.483361 17 C 7.216234 4.762541 4.810650 3.914175 4.677938 18 C 6.680765 4.355649 4.268645 3.669755 4.344332 19 C 10.414415 8.933237 8.936985 8.922575 9.254967 20 C 7.407987 5.334036 5.287199 4.936574 5.475517 21 C 8.397020 6.366893 6.524180 6.143349 6.765309 22 C 9.283903 7.446790 7.594060 7.342829 7.879651 23 C 9.285105 7.636639 7.628451 7.536987 7.918452 24 C 8.402509 6.804501 6.607925 6.600024 6.859484 25 C 7.418097 5.607374 5.350941 5.237113 5.548831 26 C 3.205109 2.506560 1.523983 2.531170 3.006521 27 C 3.592668 3.568738 2.536957 3.623768 3.675461 28 C 4.221050 4.698757 3.806972 4.768906 4.683882 29 C 4.521342 5.054385 4.348103 5.121334 5.137513 30 C 4.214360 4.367903 3.843129 4.414495 4.679961 31 C 3.558716 3.090522 2.553834 3.112253 3.643582 32 H 3.132448 4.460835 5.181546 6.618657 7.568232 33 H 1.081515 2.856901 3.537619 4.810538 5.839985 34 H 4.348351 2.645114 1.931031 2.509850 3.072145 35 H 4.877058 2.762453 2.165317 1.092984 2.159909 36 H 8.138757 5.719115 5.868609 4.950110 5.679110 37 H 8.632342 6.514034 6.807121 6.304148 7.042589 38 H 10.122755 8.306444 8.554135 8.274262 8.860746 39 H 8.657494 7.269061 6.957148 7.080303 7.202163 40 H 6.864841 5.126997 4.639079 4.612802 4.771653 41 H 3.905906 3.820643 2.739644 3.875087 3.819095 42 H 5.344983 6.099402 5.431038 6.173129 6.106606 43 H 4.867575 5.044420 4.688194 5.085133 5.397157 44 H 2.736170 1.091211 2.188951 2.810630 4.234439 45 H 3.312052 1.091443 2.178593 2.765430 4.188947 46 H 6.001218 4.198177 2.769846 2.164864 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788072 4.239798 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737142 6.608805 5.702136 0.000000 20 C 3.595721 2.535414 1.474247 4.227974 0.000000 21 C 4.715926 3.024293 2.501933 3.721218 1.401042 22 C 5.973082 4.402300 3.774173 2.455047 2.421078 23 C 6.315445 5.195713 4.263976 1.438170 2.789804 24 C 5.539913 4.939342 3.765102 2.455014 2.421146 25 C 4.155704 3.758856 2.487233 3.722155 1.400442 26 C 3.861021 6.236329 5.758847 10.319751 6.777576 27 C 4.886774 7.252646 6.585544 10.596696 7.417948 28 C 6.136825 8.537847 7.935589 11.944004 8.799308 29 C 6.574813 8.974320 8.560672 12.968172 9.573895 30 C 5.854472 8.179281 7.946959 12.750441 9.092523 31 C 4.506560 6.813912 6.585648 11.490638 7.752123 32 H 6.802506 8.040121 7.144451 9.017916 7.252925 33 H 5.688162 7.593766 7.199236 11.311207 8.077978 34 H 2.489646 4.245322 3.229467 7.127375 3.830096 35 H 2.120816 4.259074 4.328704 9.803650 5.703615 36 H 3.488746 1.079877 2.209917 6.601497 2.936578 37 H 4.818094 2.734938 2.724660 4.588577 2.160808 38 H 6.861875 5.068460 4.649429 2.673531 3.405618 39 H 6.185302 5.879591 4.636444 2.673578 3.405806 40 H 3.776267 4.027355 2.685751 4.597608 2.150682 41 H 4.924988 7.180639 6.337439 9.864251 6.984469 42 H 7.639956 10.041065 9.638788 13.993272 10.647316 43 H 6.488254 8.719917 8.630989 13.624767 9.850624 44 H 3.343045 5.069769 4.941477 9.816852 6.063082 45 H 2.571576 3.923256 3.505717 8.053034 4.429405 46 H 2.756875 4.791228 4.174154 8.553966 5.068668 47 H 2.695102 4.494765 4.395883 9.426957 5.581263 48 H 3.437676 5.711761 5.399199 10.229371 6.521033 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038267 9.086693 9.048656 7.955575 6.740603 27 C 8.739219 9.657320 9.422899 8.216294 7.123892 28 C 10.121127 11.043213 10.791143 9.566201 8.494265 29 C 10.854841 11.876001 11.752671 10.586039 9.433971 30 C 10.305413 11.423953 11.461913 10.391430 9.153732 31 C 8.942439 10.082123 10.175737 9.154202 7.887214 32 H 8.052768 8.508221 8.217797 7.430356 6.913525 33 H 9.089745 10.064319 10.129086 9.234585 8.168036 34 H 5.155256 6.041775 5.873077 4.756924 3.574082 35 H 6.798170 8.069723 8.394617 7.545779 6.169712 36 H 2.924875 4.245399 5.261163 5.279932 4.283614 37 H 1.084667 2.135841 3.386945 3.876037 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875928 39 H 3.875693 3.409748 2.155838 1.084140 2.150518 40 H 3.397679 3.875727 3.392135 2.145337 1.083807 41 H 8.326990 9.130427 8.762332 7.500650 6.509500 42 H 11.934145 12.945710 12.796267 11.610265 10.478420 43 H 11.013332 12.183926 12.307595 11.286249 10.016534 44 H 7.009591 8.170370 8.489826 7.733000 6.498160 45 H 5.364642 6.456006 6.741617 6.029223 4.846728 46 H 6.425479 7.411145 7.280431 6.125331 4.893929 47 H 6.780656 7.934305 8.075966 7.110748 5.798491 48 H 7.825727 8.926572 8.915989 7.805405 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533714 5.463791 6.245541 7.015967 7.070914 33 H 3.044620 3.538558 3.906588 3.883844 3.429597 34 H 3.199761 3.616799 5.002696 5.884058 5.638997 35 H 2.742934 4.022161 4.969701 5.021668 4.065927 36 H 7.287379 8.326632 9.605385 10.008474 9.166959 37 H 8.326529 9.166270 10.530226 11.147843 10.474698 38 H 10.060595 10.676232 12.062354 12.863743 12.365082 39 H 8.192251 8.270752 9.572542 10.686812 10.632479 40 H 5.931177 6.198666 7.549511 8.541161 8.354003 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746387 3.990345 4.917415 4.969047 4.034879 45 H 3.457244 4.471192 5.688340 6.113749 5.417503 46 H 3.347511 3.694316 4.800468 5.516773 5.290124 47 H 4.007648 4.731057 5.656813 5.990291 5.435605 48 H 2.667876 3.178206 3.938817 4.281187 3.911150 31 32 33 34 35 31 C 0.000000 32 H 6.376766 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965710 4.924739 0.000000 35 H 2.796606 7.125242 4.720578 3.515374 0.000000 36 H 7.805689 8.861259 8.518253 5.285995 5.201890 37 H 9.093169 8.517669 9.254803 5.684251 6.805392 38 H 11.009650 9.276667 10.904589 7.065793 8.938818 39 H 9.467901 7.465839 9.520503 5.037490 8.088563 40 H 7.143766 6.519603 7.581154 2.783391 5.628352 41 H 3.371838 5.125029 4.127386 3.185699 4.516303 42 H 3.388286 7.774423 4.645856 6.937065 6.028436 43 H 2.134542 7.864219 3.942674 6.556791 4.534057 44 H 2.799584 5.165053 2.694555 3.631033 2.580171 45 H 4.099093 4.604309 3.798731 2.525953 3.094553 46 H 4.288576 7.319546 6.176980 2.624346 3.062927 47 H 4.442135 8.545719 6.759408 3.894327 2.514834 48 H 3.111819 7.776599 5.647071 3.725708 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304781 0.000000 38 H 4.709178 2.464214 0.000000 39 H 6.294339 4.960116 4.302249 0.000000 40 H 4.753607 4.298165 4.959715 2.479222 0.000000 41 H 8.257412 8.866723 10.172322 7.450383 5.536751 42 H 11.070685 12.230928 13.937791 11.672039 9.566285 43 H 9.655700 11.096906 13.091833 11.581557 9.261114 44 H 5.955815 7.008987 8.972941 8.261454 6.070518 45 H 4.829004 5.474373 7.277424 6.601040 4.538338 46 H 5.804417 6.861112 8.438373 6.353460 4.009273 47 H 5.388527 6.968978 8.867621 7.527501 5.132980 48 H 6.710712 8.105502 9.918289 8.070924 5.680727 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484652 5.966353 4.506583 0.000000 45 H 4.552394 7.169167 6.066647 1.778082 0.000000 46 H 3.522798 6.479798 6.126920 4.755448 4.377541 47 H 4.896039 6.910793 6.020259 4.915511 4.848512 48 H 3.518265 5.183753 4.622205 4.442348 4.752080 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722500 0.0650733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939464716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000038 0.000008 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1627 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3499 3421. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000106 -0.000002934 -0.000001315 2 9 -0.000000842 -0.000001378 -0.000000181 3 9 0.000001180 0.000002887 0.000000760 4 8 0.000000655 0.000000554 0.000000216 5 7 -0.000001929 0.000001191 0.000001026 6 7 -0.000001803 0.000000636 0.000000519 7 7 -0.000002595 0.000001726 0.000001428 8 7 0.000000089 -0.000000916 -0.000000432 9 7 0.000001066 0.000001330 -0.000000038 10 6 -0.000003087 0.000003100 0.000002260 11 6 -0.000002710 0.000001070 0.000001495 12 6 -0.000001601 -0.000000697 0.000000290 13 6 -0.000000379 0.000000541 -0.000000108 14 6 0.000000806 -0.000001064 -0.000000612 15 6 0.000001862 -0.000000763 -0.000000704 16 6 0.000000685 -0.000001863 -0.000000734 17 6 0.000000108 -0.000002696 -0.000001121 18 6 0.000000586 -0.000001564 -0.000000691 19 6 0.000001563 0.000000576 0.000000410 20 6 0.000000784 -0.000000934 -0.000000593 21 6 0.000000238 -0.000001571 -0.000000846 22 6 0.000000386 -0.000000885 -0.000000625 23 6 0.000000860 0.000000231 -0.000000350 24 6 0.000001274 0.000000766 0.000000104 25 6 0.000000957 0.000000369 -0.000000222 26 6 -0.000000111 0.000000448 0.000000108 27 6 0.000000695 0.000001448 0.000000330 28 6 0.000000168 0.000001877 0.000001041 29 6 0.000000278 0.000001219 0.000000214 30 6 -0.000000320 0.000000059 0.000000173 31 6 -0.000000623 -0.000000309 0.000000304 32 1 -0.000002815 0.000002977 0.000001964 33 1 -0.000002513 0.000000822 0.000000960 34 1 0.000000531 0.000000681 0.000000160 35 1 0.000000055 -0.000001600 -0.000000811 36 1 0.000000058 -0.000003273 -0.000001378 37 1 -0.000000306 -0.000002307 -0.000000875 38 1 0.000000077 -0.000001365 -0.000000534 39 1 0.000001859 0.000001598 0.000000165 40 1 0.000001539 0.000000596 -0.000000193 41 1 0.000000823 0.000002107 0.000000561 42 1 0.000000100 0.000001510 0.000000635 43 1 -0.000000849 -0.000000447 0.000000038 44 1 -0.000001946 -0.000000811 -0.000000065 45 1 -0.000001383 -0.000000469 0.000000194 46 1 0.000002226 -0.000000159 -0.000000762 47 1 0.000002214 -0.000001690 -0.000001344 48 1 0.000001981 -0.000000624 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000131 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 24 58 DE= 0.00D+00 DEPred=-2.10D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00169 0.00258 0.00289 0.00410 Eigenvalues --- 0.00725 0.00899 0.01017 0.01475 0.01652 Eigenvalues --- 0.01754 0.01811 0.01932 0.02036 0.02103 Eigenvalues --- 0.02148 0.02155 0.02173 0.02193 0.02200 Eigenvalues --- 0.02208 0.02211 0.02227 0.02234 0.02247 Eigenvalues --- 0.02265 0.02269 0.02286 0.02362 0.02480 Eigenvalues --- 0.02498 0.02839 0.03052 0.03659 0.04534 Eigenvalues --- 0.04880 0.04962 0.05194 0.05476 0.05572 Eigenvalues --- 0.05663 0.05986 0.06600 0.06758 0.07051 Eigenvalues --- 0.08022 0.08503 0.08885 0.09388 0.12590 Eigenvalues --- 0.14379 0.15525 0.15873 0.15951 0.15971 Eigenvalues --- 0.15992 0.15999 0.16002 0.16008 0.16014 Eigenvalues --- 0.16038 0.16059 0.16398 0.17636 0.17983 Eigenvalues --- 0.19071 0.19928 0.21862 0.21965 0.22037 Eigenvalues --- 0.22458 0.22923 0.23205 0.23645 0.23958 Eigenvalues --- 0.24377 0.24632 0.24834 0.24944 0.25138 Eigenvalues --- 0.25155 0.25544 0.25908 0.26541 0.27708 Eigenvalues --- 0.29331 0.30294 0.30328 0.31131 0.31758 Eigenvalues --- 0.33329 0.33893 0.34467 0.34575 0.34618 Eigenvalues --- 0.34690 0.34801 0.35034 0.35426 0.35484 Eigenvalues --- 0.35500 0.35537 0.35546 0.35600 0.35644 Eigenvalues --- 0.35830 0.35955 0.36160 0.36492 0.38149 Eigenvalues --- 0.39106 0.39589 0.40571 0.42434 0.42559 Eigenvalues --- 0.43466 0.44074 0.45658 0.45828 0.46639 Eigenvalues --- 0.46797 0.47045 0.47333 0.47588 0.47977 Eigenvalues --- 0.48447 0.49311 0.50054 0.50920 0.52315 Eigenvalues --- 0.53507 0.54227 0.54385 0.56163 0.60350 Eigenvalues --- 0.65006 0.68326 1.30394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.45805240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36984 0.63016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.291531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947367 6.664807 2 9 0 -2.011674 10.803062 2.889773 3 9 0 2.350260 9.529790 -0.057533 4 8 0 1.107038 8.410680 4.442006 5 7 0 1.134220 11.170550 5.057571 6 7 0 2.182606 10.901235 5.861174 7 7 0 2.702027 12.555251 4.412908 8 7 0 -0.483031 7.355934 6.490638 9 7 0 3.712641 4.225137 12.039511 10 6 0 3.095521 11.755723 5.439648 11 6 0 1.462515 12.152733 4.199090 12 6 0 -0.086744 10.392886 5.137870 13 6 0 -0.045004 9.172783 4.182603 14 6 0 -1.330218 8.307872 4.366039 15 6 0 -1.303486 7.079286 3.446893 16 6 0 -1.463207 7.860763 5.798672 17 6 0 -2.194706 7.255898 8.035750 18 6 0 -0.875989 7.013149 7.769637 19 6 0 2.938065 4.698420 11.320608 20 6 0 0.107486 6.424502 8.696824 21 6 0 -0.142959 6.372187 10.074308 22 6 0 0.779628 5.804023 10.938443 23 6 0 1.975768 5.285880 10.427742 24 6 0 2.242383 5.340257 9.055399 25 6 0 1.310165 5.907509 8.199311 26 6 0 0.060984 9.664508 2.744029 27 6 0 1.175197 9.353319 1.965698 28 6 0 1.265688 9.842711 0.671717 29 6 0 0.286425 10.641211 0.103403 30 6 0 -0.830064 10.957709 0.870904 31 6 0 -0.920385 10.467519 2.162844 32 1 0 4.075874 11.808441 5.891438 33 1 0 0.775035 12.536860 3.457812 34 1 0 0.974048 7.975488 5.303717 35 1 0 -2.195504 8.928124 4.118689 36 1 0 -2.751224 7.051370 8.938296 37 1 0 -1.057029 6.792822 10.479333 38 1 0 0.584451 5.766654 12.004086 39 1 0 3.171364 4.937447 8.667976 40 1 0 1.505792 5.947127 7.134042 41 1 0 1.965568 8.736564 2.373469 42 1 0 0.399760 11.002899 -0.911416 43 1 0 -1.629387 11.578498 0.483763 44 1 0 -0.934975 11.038152 4.903609 45 1 0 -0.171366 10.052829 6.171528 46 1 0 -0.415520 6.478914 3.655496 47 1 0 -2.191319 6.465050 3.611114 48 1 0 -1.283022 7.385920 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828146 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660597 4.226025 4.800402 0.000000 5 N 5.455252 3.838104 5.507735 2.827816 0.000000 6 N 5.987402 5.141094 6.077834 3.061658 1.348118 7 N 7.641779 5.254435 5.409436 4.440980 2.188837 8 N 2.555513 5.213988 7.458669 2.799590 4.384116 9 N 9.343840 12.639405 13.279077 9.057042 10.180103 10 C 7.260229 5.787302 5.977390 4.017296 2.082093 11 C 6.584112 3.950432 5.078067 3.766740 1.345158 12 C 4.072500 2.987899 5.803115 2.416296 1.449815 13 C 4.022189 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840130 15 C 3.723265 3.831242 5.624574 2.928052 5.027438 16 C 1.734138 4.173683 7.184937 2.957890 4.272066 17 C 1.716966 6.252755 9.556596 5.014981 5.939343 18 C 2.539539 6.282220 8.832143 4.118084 5.355391 19 C 8.188733 11.525864 12.375368 8.027995 9.185203 20 C 3.984525 7.575254 9.555712 4.800780 6.068222 21 C 4.696682 8.645362 10.901413 6.118887 7.058549 22 C 6.071701 9.877390 11.715789 7.007535 7.969316 23 C 6.755380 10.156769 11.317774 6.807944 8.011010 24 C 6.293532 9.271148 10.030422 5.656846 7.155625 25 C 4.977563 7.949355 9.076244 4.519344 6.131972 26 C 5.240790 2.369273 3.620454 2.355725 2.961837 27 C 6.417434 3.621024 2.346354 2.650531 3.586599 28 C 7.575732 4.072242 1.343883 4.036206 4.584338 29 C 7.801790 3.615427 2.349590 4.946933 5.053982 30 C 6.868852 2.344345 3.607687 4.795049 4.629459 31 C 5.548995 1.353488 4.062822 3.679077 3.618716 32 H 8.065514 6.861416 6.600019 4.739158 3.123391 33 H 6.732130 3.330837 4.886865 4.254906 2.134255 34 H 4.165830 4.768316 5.749158 0.974487 3.208530 35 H 2.834384 2.249315 6.202161 3.358433 4.122746 36 H 2.452842 7.155889 10.634503 6.078696 6.864717 37 H 4.417750 8.636827 11.407285 6.614376 7.304900 38 H 6.771130 10.732006 12.757818 8.028015 8.818072 39 H 7.120632 9.729180 9.894359 5.846675 7.485757 40 H 4.918509 7.346189 8.078822 3.670853 5.633289 41 H 6.582533 4.511701 2.585917 2.263210 3.717504 42 H 8.834249 4.505995 2.589134 5.989905 6.016340 43 H 7.291714 2.556625 4.508636 5.761144 5.359446 44 H 4.094859 2.295666 6.138474 3.359540 2.079134 45 H 3.531263 3.836599 6.740428 2.705960 2.048109 46 H 4.207403 4.672504 5.544725 2.582344 5.136045 47 H 3.481075 4.401244 6.593750 3.918548 5.940806 48 H 4.619224 3.528304 4.881608 3.307195 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480068 6.441619 0.000000 9 N 9.224052 11.339189 7.628600 0.000000 10 C 1.319563 1.359513 5.767908 10.032385 0.000000 11 C 2.201658 1.320655 5.660885 11.374622 2.088853 12 C 2.435475 3.602588 3.348149 10.005453 3.474940 13 C 3.281370 4.363520 2.969821 10.016491 4.256129 14 C 4.615289 5.856742 2.477465 10.048946 5.712047 15 C 5.708667 6.852993 3.164501 10.350883 6.722455 16 C 4.747666 6.427110 1.301697 8.885677 6.006797 17 C 6.097387 8.073792 2.308074 7.753216 7.414490 18 C 5.302306 7.401670 1.381215 6.860055 6.610124 19 C 8.297654 10.464311 6.488057 1.157923 9.187818 20 C 5.691061 7.916417 2.466482 5.385898 6.925278 21 C 6.608406 8.853003 3.731768 4.830890 7.807066 22 C 7.329978 9.584221 4.877058 3.508247 8.427505 23 C 7.240755 9.463056 5.082480 2.596094 8.245835 24 C 6.413356 8.591864 4.250746 3.508571 7.413482 25 C 5.582592 7.776027 2.869329 4.832121 6.708565 26 C 3.968295 4.256368 4.434247 11.372218 4.565957 27 C 4.311108 4.309573 5.216738 11.585274 4.639776 28 C 5.375097 4.839158 6.565205 12.914002 5.453537 29 C 6.067539 5.298162 7.223703 13.977683 6.132590 30 C 5.829422 5.251057 6.683908 13.809470 6.076221 31 C 4.847093 4.747977 5.348181 12.569042 5.340825 32 H 2.099620 2.152030 6.400584 9.769198 1.080735 33 H 3.229964 2.150778 6.133739 12.302838 3.150000 34 H 3.214244 4.975307 1.978816 8.181439 4.336969 35 H 5.108549 6.101510 3.321218 10.943659 6.142898 36 H 6.973724 8.972725 3.350894 7.706275 8.279849 37 H 6.978660 9.172655 4.068937 5.637101 8.201980 38 H 8.164153 10.401690 5.836389 3.487564 9.233973 39 H 6.665024 8.738238 4.893310 3.488211 7.544318 40 H 5.159599 7.245885 2.520739 5.647925 6.256037 41 H 4.110595 4.391361 4.985265 10.809144 4.448996 42 H 7.004059 6.004886 8.298800 14.987986 6.940453 43 H 6.626200 5.929028 7.431469 14.701853 6.849595 44 H 3.264198 3.971166 4.035052 10.905897 4.128818 45 H 2.521368 4.196575 2.733534 9.136779 3.756068 46 H 5.583207 6.871291 2.968460 9.613164 6.584476 47 H 6.623725 7.853551 3.464619 10.531468 7.699704 48 H 6.029644 6.830780 4.169494 11.308936 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339608 1.550137 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827214 3.914052 2.551035 1.534591 0.000000 16 C 5.435027 2.956849 2.518804 1.506661 2.483360 17 C 7.216246 4.762552 4.810655 3.914175 4.677934 18 C 6.680773 4.355654 4.268649 3.669756 4.344335 19 C 10.414415 8.933233 8.936987 8.922579 9.254980 20 C 7.407992 5.334037 5.287201 4.936576 5.475524 21 C 8.397049 6.366914 6.524194 6.143353 6.765311 22 C 9.283928 7.446805 7.594072 7.342833 7.879656 23 C 9.285106 7.636636 7.628453 7.536990 7.918464 24 C 8.402486 6.804479 6.607915 6.600025 6.859501 25 C 7.418072 5.607351 5.350929 5.237112 5.548848 26 C 3.205114 2.506558 1.523983 2.531170 3.006521 27 C 3.592675 3.568736 2.536958 3.623769 3.675464 28 C 4.221054 4.698754 3.806972 4.768907 4.683885 29 C 4.521342 5.054382 4.348103 5.121335 5.137514 30 C 4.214359 4.367900 3.843128 4.414494 4.679959 31 C 3.558716 3.090519 2.553833 3.112251 3.643579 32 H 3.132447 4.460836 5.181548 6.618660 7.568238 33 H 1.081515 2.856901 3.537626 4.810541 5.839990 34 H 4.348353 2.645108 1.931030 2.509853 3.072155 35 H 4.877056 2.762449 2.165317 1.092984 2.159909 36 H 8.138770 5.719127 5.868615 4.950110 5.679105 37 H 8.632392 6.514072 6.807144 6.304155 7.042586 38 H 10.122794 8.306470 8.554152 8.274268 8.860748 39 H 8.657451 7.269025 6.957130 7.080302 7.202185 40 H 6.864792 5.126953 4.639054 4.612799 4.771677 41 H 3.905914 3.820642 2.739645 3.875090 3.819101 42 H 5.344982 6.099399 5.431038 6.173129 6.106606 43 H 4.867572 5.044416 4.688193 5.085132 5.397153 44 H 2.736165 1.091211 2.188949 2.810627 4.234435 45 H 3.312050 1.091443 2.178593 2.765430 4.188949 46 H 6.001227 4.198178 2.769848 2.164863 1.091992 47 H 6.785717 4.710426 3.502155 2.169655 1.092017 48 H 5.788075 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024290 2.501933 3.721219 1.401042 22 C 5.973084 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939345 3.765102 2.455015 2.421146 25 C 4.155703 3.758860 2.487233 3.722156 1.400442 26 C 3.861023 6.236333 5.758850 10.319754 6.777579 27 C 4.886777 7.252651 6.585550 10.596704 7.417954 28 C 6.136827 8.537851 7.935595 11.944013 8.799314 29 C 6.574815 8.974323 8.560676 12.968178 9.573899 30 C 5.854472 8.179283 7.946960 12.750443 9.092524 31 C 4.506560 6.813914 6.585649 11.490639 7.752123 32 H 6.802514 8.040143 7.144466 9.017920 7.252937 33 H 5.688166 7.593776 7.199242 11.311206 8.077982 34 H 2.489650 4.245329 3.229473 7.127378 3.830100 35 H 2.120816 4.259073 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601499 2.936579 37 H 4.818098 2.734931 2.724660 4.588577 2.160808 38 H 6.861877 5.068457 4.649429 2.673530 3.405619 39 H 6.185300 5.879595 4.636445 2.673578 3.405806 40 H 3.776264 4.027361 2.685752 4.597609 2.150682 41 H 4.924992 7.180646 6.337447 9.864261 6.984477 42 H 7.639957 10.041068 9.638792 13.993279 10.647320 43 H 6.488253 8.719917 8.630989 13.624768 9.850624 44 H 3.343048 5.069780 4.941481 9.816848 6.063083 45 H 2.571582 3.923271 3.505724 8.053029 4.429407 46 H 2.756874 4.791224 4.174158 8.553983 5.068677 47 H 2.695101 4.494758 4.395887 9.426975 5.581272 48 H 3.437675 5.711758 5.399202 10.229384 6.521039 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038281 9.086705 9.048659 7.955567 6.740593 27 C 8.739236 9.657335 9.422906 8.216290 7.123887 28 C 10.121142 11.043229 10.791151 9.566198 8.494260 29 C 10.854855 11.876014 11.752677 10.586034 9.433965 30 C 10.305424 11.423963 11.461915 10.391423 9.153724 31 C 8.942449 10.082131 10.175737 9.154193 7.887204 32 H 8.052814 8.508262 8.217803 7.430326 6.913495 33 H 9.089770 10.064340 10.129086 9.234565 8.168015 34 H 5.155271 6.041788 5.873080 4.756915 3.574070 35 H 6.798172 8.069725 8.394617 7.545777 6.169709 36 H 2.924869 4.245395 5.261165 5.279937 4.283620 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327009 9.130445 8.762342 7.500648 6.509496 42 H 11.934159 12.945724 12.796273 11.610262 10.478415 43 H 11.013341 12.183934 12.307595 11.286240 10.016525 44 H 7.009610 8.170384 8.489823 7.732980 6.498138 45 H 5.364664 6.456022 6.741613 6.029199 4.846702 46 H 6.425482 7.411151 7.280446 6.125353 4.893950 47 H 6.780654 7.934307 8.075981 7.110775 5.798517 48 H 7.825729 8.926577 8.916001 7.805421 6.523586 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533713 5.463789 6.245536 7.015960 7.070908 33 H 3.044628 3.538569 3.906597 3.883849 3.429599 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742934 4.022162 4.969702 5.021669 4.065926 36 H 7.287383 8.326637 9.605389 10.008477 9.166960 37 H 8.326551 9.166295 10.530250 11.147864 10.474717 38 H 10.060613 10.676253 12.062375 12.863762 12.365098 39 H 8.192235 8.270740 9.572531 10.686800 10.632465 40 H 5.931156 6.198647 7.549495 8.541145 8.353985 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917409 4.969040 4.034872 45 H 3.457243 4.471192 5.688338 6.113747 5.417500 46 H 3.347512 3.694320 4.800472 5.516775 5.290124 47 H 4.007647 4.731059 5.656814 5.990290 5.435601 48 H 2.667874 3.178208 3.938818 4.281187 3.911147 31 32 33 34 35 31 C 0.000000 32 H 6.376762 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965709 4.924742 0.000000 35 H 2.796605 7.125241 4.720576 3.515376 0.000000 36 H 7.805690 8.861283 8.518263 5.286002 5.201888 37 H 9.093188 8.517741 9.254846 5.684275 6.805397 38 H 11.009664 9.276728 10.904623 7.065811 8.938821 39 H 9.467885 7.465779 9.520466 5.037473 8.088559 40 H 7.143745 6.519539 7.581112 2.783360 5.628347 41 H 3.371838 5.125029 4.127398 3.185702 4.516305 42 H 3.388287 7.774416 4.645861 6.937067 6.028436 43 H 2.134542 7.864212 3.942673 6.556791 4.534056 44 H 2.799577 5.165052 2.694548 3.631028 2.580165 45 H 4.099091 4.604310 3.798728 2.525949 3.094551 46 H 4.288574 7.319557 6.176990 2.624360 3.062927 47 H 4.442130 8.545725 6.759411 3.894340 2.514833 48 H 3.111815 7.776602 5.647075 3.725716 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304764 0.000000 38 H 4.709171 2.464214 0.000000 39 H 6.294347 4.960115 4.302248 0.000000 40 H 4.753617 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866750 10.172347 7.450372 5.536733 42 H 11.070687 12.230950 13.937810 11.672028 9.566271 43 H 9.655700 11.096923 13.091847 11.581542 9.261096 44 H 5.955828 7.009024 8.972965 8.261421 6.070479 45 H 4.829020 5.474416 7.277451 6.601002 4.538291 46 H 5.804412 6.861109 8.438377 6.353488 4.009304 47 H 5.388519 6.968965 8.867617 7.527536 5.133020 48 H 6.710708 8.105500 9.918293 8.070944 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966346 4.506576 0.000000 45 H 4.552394 7.169164 6.066643 1.778082 0.000000 46 H 3.522806 6.479800 6.126918 4.755446 4.377545 47 H 4.896045 6.910792 6.020253 4.915507 4.848515 48 H 3.518269 5.183753 4.622201 4.442342 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935365375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2400 624. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000083 -0.000002936 -0.000001286 2 9 -0.000001092 -0.000001290 -0.000000222 3 9 0.000001018 0.000002907 0.000000939 4 8 0.000000445 0.000000908 0.000000221 5 7 -0.000002102 0.000000640 0.000000899 6 7 -0.000002029 0.000001525 0.000001328 7 7 -0.000002883 0.000002146 0.000001782 8 7 0.000000535 -0.000000880 -0.000000541 9 7 0.000001313 0.000001221 0.000000173 10 6 -0.000002641 0.000002225 0.000001563 11 6 -0.000002410 0.000001276 0.000001109 12 6 -0.000001484 -0.000000276 0.000000313 13 6 -0.000000076 -0.000000075 0.000000012 14 6 0.000000493 -0.000001169 -0.000000557 15 6 0.000001865 -0.000000868 -0.000000894 16 6 0.000000420 -0.000001481 -0.000000829 17 6 0.000000296 -0.000002681 -0.000001158 18 6 0.000000458 -0.000001555 -0.000000619 19 6 0.000001216 0.000000717 0.000000074 20 6 0.000000614 -0.000000904 -0.000000673 21 6 0.000000229 -0.000001448 -0.000000682 22 6 0.000000293 -0.000000853 -0.000000416 23 6 0.000000896 0.000000230 -0.000000227 24 6 0.000001385 0.000000727 -0.000000210 25 6 0.000001144 0.000000183 -0.000000236 26 6 -0.000000054 0.000000402 0.000000237 27 6 0.000000481 0.000001486 0.000000514 28 6 0.000000578 0.000001890 0.000000505 29 6 0.000000023 0.000001190 0.000000530 30 6 -0.000000437 0.000000102 0.000000175 31 6 -0.000000319 -0.000000266 -0.000000139 32 1 -0.000002853 0.000002942 0.000002013 33 1 -0.000002620 0.000000803 0.000001043 34 1 0.000000496 0.000000543 0.000000095 35 1 0.000000136 -0.000001758 -0.000000746 36 1 -0.000000004 -0.000003310 -0.000001375 37 1 -0.000000285 -0.000002275 -0.000000853 38 1 0.000000054 -0.000001287 -0.000000554 39 1 0.000001840 0.000001545 0.000000133 40 1 0.000001536 0.000000543 -0.000000183 41 1 0.000000887 0.000002021 0.000000608 42 1 0.000000130 0.000001513 0.000000600 43 1 -0.000000792 -0.000000468 0.000000046 44 1 -0.000001842 -0.000000895 0.000000178 45 1 -0.000001461 -0.000000573 0.000000162 46 1 0.000002254 -0.000000192 -0.000000730 47 1 0.000002310 -0.000001624 -0.000001328 48 1 0.000001951 -0.000000617 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000038 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 59 DE= -1.64D-11 DEPred=-4.29D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00160 0.00262 0.00308 0.00439 Eigenvalues --- 0.00732 0.00912 0.01025 0.01456 0.01650 Eigenvalues --- 0.01750 0.01813 0.01935 0.02036 0.02102 Eigenvalues --- 0.02148 0.02154 0.02173 0.02193 0.02200 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02246 Eigenvalues --- 0.02268 0.02269 0.02288 0.02373 0.02468 Eigenvalues --- 0.02495 0.02867 0.03018 0.03630 0.04534 Eigenvalues --- 0.04875 0.05021 0.05181 0.05491 0.05570 Eigenvalues --- 0.05664 0.05965 0.06735 0.06949 0.07840 Eigenvalues --- 0.08431 0.08515 0.08869 0.09478 0.12762 Eigenvalues --- 0.14074 0.15566 0.15886 0.15952 0.15974 Eigenvalues --- 0.15992 0.16000 0.16002 0.16007 0.16013 Eigenvalues --- 0.16046 0.16058 0.16389 0.17666 0.17902 Eigenvalues --- 0.19110 0.20039 0.21785 0.21996 0.22039 Eigenvalues --- 0.22717 0.22950 0.23121 0.23622 0.23994 Eigenvalues --- 0.24412 0.24620 0.24838 0.24974 0.25128 Eigenvalues --- 0.25161 0.25500 0.25927 0.26712 0.27760 Eigenvalues --- 0.29336 0.30235 0.30329 0.31054 0.32028 Eigenvalues --- 0.33344 0.34007 0.34518 0.34574 0.34649 Eigenvalues --- 0.34693 0.34941 0.35024 0.35412 0.35484 Eigenvalues --- 0.35503 0.35539 0.35548 0.35620 0.35645 Eigenvalues --- 0.35829 0.35959 0.36151 0.37055 0.38447 Eigenvalues --- 0.39137 0.39648 0.40564 0.42458 0.42557 Eigenvalues --- 0.43579 0.44052 0.45619 0.45832 0.46638 Eigenvalues --- 0.46864 0.47063 0.47335 0.47619 0.47981 Eigenvalues --- 0.48400 0.49149 0.50165 0.52169 0.52897 Eigenvalues --- 0.53598 0.54208 0.54441 0.56172 0.60358 Eigenvalues --- 0.64950 0.68355 1.30344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.81637921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66433 0.33567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93810 0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 -0.00000 2.15807 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.484583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947364 6.664808 2 9 0 -2.011679 10.803061 2.889769 3 9 0 2.350258 9.529787 -0.057532 4 8 0 1.107036 8.410687 4.442009 5 7 0 1.134220 11.170551 5.057573 6 7 0 2.182593 10.901244 5.861196 7 7 0 2.702045 12.555231 4.412909 8 7 0 -0.483032 7.355940 6.490640 9 7 0 3.712646 4.225138 12.039505 10 6 0 3.095518 11.755720 5.439669 11 6 0 1.462533 12.152716 4.199079 12 6 0 -0.086749 10.392893 5.137868 13 6 0 -0.045007 9.172788 4.182604 14 6 0 -1.330221 8.307876 4.366041 15 6 0 -1.303488 7.079290 3.446895 16 6 0 -1.463209 7.860766 5.798673 17 6 0 -2.194707 7.255894 8.035750 18 6 0 -0.875988 7.013151 7.769637 19 6 0 2.938069 4.698421 11.320603 20 6 0 0.107488 6.424503 8.696824 21 6 0 -0.142959 6.372183 10.074306 22 6 0 0.779629 5.804019 10.938440 23 6 0 1.975772 5.285881 10.427739 24 6 0 2.242388 5.340264 9.055396 25 6 0 1.310169 5.907517 8.199310 26 6 0 0.060980 9.664509 2.744028 27 6 0 1.175194 9.353319 1.965698 28 6 0 1.265686 9.842709 0.671717 29 6 0 0.286422 10.641207 0.103401 30 6 0 -0.830067 10.957706 0.870900 31 6 0 -0.920388 10.467518 2.162841 32 1 0 4.075865 11.808440 5.891473 33 1 0 0.775067 12.536833 3.457784 34 1 0 0.974045 7.975494 5.303719 35 1 0 -2.195508 8.928127 4.118691 36 1 0 -2.751225 7.051363 8.938295 37 1 0 -1.057031 6.792813 10.479332 38 1 0 0.584451 5.766644 12.004083 39 1 0 3.171371 4.937460 8.667972 40 1 0 1.505796 5.947139 7.134041 41 1 0 1.965566 8.736566 2.373471 42 1 0 0.399758 11.002892 -0.911419 43 1 0 -1.629391 11.578494 0.483757 44 1 0 -0.934976 11.038162 4.903602 45 1 0 -0.171376 10.052839 6.171526 46 1 0 -0.415521 6.478919 3.655497 47 1 0 -2.191320 6.465052 3.611118 48 1 0 -1.283026 7.385923 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828151 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660597 4.226024 4.800402 0.000000 5 N 5.455255 3.838112 5.507737 2.827810 0.000000 6 N 5.987396 5.141102 6.077857 3.061665 1.348118 7 N 7.641784 5.254450 5.409429 4.440963 2.188837 8 N 2.555513 5.213989 7.458666 2.799588 4.384112 9 N 9.343840 12.639408 13.279071 9.057040 10.180099 10 C 7.260226 5.787314 5.977409 4.017292 2.082093 11 C 6.584121 3.950444 5.078046 3.766719 1.345158 12 C 4.072506 2.987899 5.803114 2.416295 1.449815 13 C 4.022191 2.863042 4.882981 1.405451 2.479355 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723263 3.831240 5.624572 2.928053 5.027437 16 C 1.734138 4.173684 7.184936 2.957889 4.272065 17 C 1.716966 6.252760 9.556595 5.014980 5.939345 18 C 2.539539 6.282223 8.832141 4.118083 5.355390 19 C 8.188733 11.525867 12.375362 8.027993 9.185199 20 C 3.984525 7.575257 9.555708 4.800778 6.068219 21 C 4.696683 8.645367 10.901411 6.118886 7.058550 22 C 6.071702 9.877395 11.715786 7.007534 7.969316 23 C 6.755380 10.156772 11.317768 6.807942 8.011006 24 C 6.293532 9.271148 10.030414 5.656842 7.155618 25 C 4.977563 7.949355 9.076236 4.519340 6.131964 26 C 5.240792 2.369273 3.620454 2.355725 2.961840 27 C 6.417435 3.621024 2.346354 2.650531 3.586600 28 C 7.575734 4.072242 1.343883 4.036206 4.584341 29 C 7.801793 3.615427 2.349590 4.946933 5.053988 30 C 6.868855 2.344345 3.607688 4.795048 4.629466 31 C 5.548998 1.353488 4.062822 3.679077 3.618722 32 H 8.065506 6.861429 6.600049 4.739159 3.123391 33 H 6.732147 3.330849 4.886819 4.254878 2.134255 34 H 4.165828 4.768316 5.749157 0.974487 3.208525 35 H 2.834385 2.249316 6.202163 3.358433 4.122748 36 H 2.452842 7.155896 10.634502 6.078695 6.864721 37 H 4.417750 8.636835 11.407285 6.614377 7.304905 38 H 6.771131 10.732013 12.757817 8.028015 8.818075 39 H 7.120632 9.729178 9.894348 5.846670 7.485746 40 H 4.918509 7.346186 8.078812 3.670846 5.633277 41 H 6.582533 4.511701 2.585917 2.263210 3.717502 42 H 8.834252 4.505995 2.589134 5.989905 6.016346 43 H 7.291718 2.556625 4.508636 5.761144 5.359454 44 H 4.094874 2.295666 6.138470 3.359539 2.079135 45 H 3.531266 3.836597 6.740429 2.705962 2.048109 46 H 4.207401 4.672501 5.544720 2.582345 5.136042 47 H 3.481071 4.401243 6.593749 3.918549 5.940805 48 H 4.619222 3.528299 4.881608 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480060 6.441608 0.000000 9 N 9.224043 11.339168 7.628600 0.000000 10 C 1.319563 1.359513 5.767896 10.032365 0.000000 11 C 2.201658 1.320655 5.660878 11.374611 2.088853 12 C 2.435474 3.602588 3.348151 10.005459 3.474940 13 C 3.281377 4.363514 2.969820 10.016491 4.256131 14 C 4.615291 5.856739 2.477465 10.048946 5.712046 15 C 5.708673 6.852986 3.164501 10.350881 6.722455 16 C 4.747661 6.427105 1.301697 8.885677 6.006791 17 C 6.097377 8.073792 2.308074 7.753216 7.414482 18 C 5.302295 7.401662 1.381215 6.860055 6.610112 19 C 8.297644 10.464292 6.488057 1.157923 9.187799 20 C 5.691050 7.916405 2.466482 5.385898 6.925262 21 C 6.608395 8.852997 3.731768 4.830890 7.807053 22 C 7.329968 9.584212 4.877059 3.508247 8.427489 23 C 7.240745 9.463038 5.082480 2.596094 8.245816 24 C 6.413344 8.591840 4.250745 3.508571 7.413460 25 C 5.582581 7.776005 2.869329 4.832122 6.708544 26 C 3.968310 4.256367 4.434246 11.372217 4.565968 27 C 4.311128 4.309566 5.216736 11.585271 4.639790 28 C 5.375119 4.839155 6.565203 12.913997 5.453555 29 C 6.067560 5.298168 7.223701 13.977680 6.132611 30 C 5.829439 5.251069 6.683908 13.809470 6.076240 31 C 4.847106 4.747987 5.348182 12.569042 5.340840 32 H 2.099620 2.152030 6.400571 9.769171 1.080735 33 H 3.229964 2.150778 6.133733 12.302829 3.150000 34 H 3.214247 4.975291 1.978813 8.181438 4.336962 35 H 5.108550 6.101514 3.321218 10.943660 6.142900 36 H 6.973714 8.972728 3.350893 7.706276 8.279841 37 H 6.978650 9.172655 4.068938 5.637102 8.201970 38 H 8.164143 10.401684 5.836389 3.487564 9.233960 39 H 6.665013 8.738208 4.893310 3.488211 7.544294 40 H 5.159587 7.245857 2.520738 5.647925 6.256015 41 H 4.110615 4.391346 4.985262 10.809139 4.449006 42 H 7.004081 6.004894 8.298799 14.987983 6.940475 43 H 6.626215 5.929046 7.431469 14.701854 6.849615 44 H 3.264195 3.971171 4.035059 10.905907 4.128818 45 H 2.521362 4.196575 2.733538 9.136789 3.756064 46 H 5.583212 6.871278 2.968460 9.613162 6.584474 47 H 6.623728 7.853546 3.464618 10.531465 7.699703 48 H 6.029653 6.830775 4.169494 11.308934 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755013 2.547398 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956852 2.518805 1.506661 2.483360 17 C 7.216253 4.762559 4.810657 3.914175 4.677932 18 C 6.680771 4.355659 4.268650 3.669756 4.344333 19 C 10.414405 8.933239 8.936987 8.922578 9.254978 20 C 7.407987 5.334042 5.287202 4.936576 5.475523 21 C 8.397051 6.366922 6.524197 6.143354 6.765309 22 C 9.283927 7.446813 7.594074 7.342834 7.879654 23 C 9.285097 7.636641 7.628453 7.536990 7.918462 24 C 8.402469 6.804481 6.607913 6.600023 6.859500 25 C 7.418057 5.607352 5.350927 5.237111 5.548847 26 C 3.205105 2.506558 1.523983 2.531170 3.006519 27 C 3.592656 3.568735 2.536958 3.623769 3.675462 28 C 4.221039 4.698753 3.806972 4.768907 4.683883 29 C 4.521336 5.054382 4.348103 5.121335 5.137512 30 C 4.214361 4.367899 3.843128 4.414494 4.679956 31 C 3.558718 3.090519 2.553833 3.112251 3.643577 32 H 3.132447 4.460836 5.181553 6.618660 7.568241 33 H 1.081515 2.856902 3.537610 4.810535 5.839974 34 H 4.348337 2.645110 1.931031 2.509853 3.072155 35 H 4.877059 2.762449 2.165317 1.092984 2.159909 36 H 8.138780 5.719135 5.868617 4.950110 5.679102 37 H 8.632401 6.514082 6.807148 6.304156 7.042583 38 H 10.122797 8.306479 8.554155 8.274268 8.860746 39 H 8.657428 7.269026 6.957127 7.080300 7.202183 40 H 6.864769 5.126951 4.639049 4.612797 4.771676 41 H 3.905889 3.820642 2.739645 3.875090 3.819099 42 H 5.344977 6.099398 5.431038 6.173129 6.106604 43 H 4.867581 5.044416 4.688193 5.085132 5.397151 44 H 2.736171 1.091211 2.188950 2.810632 4.234438 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001212 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788065 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024290 2.501933 3.721219 1.401042 22 C 5.973084 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263976 1.438170 2.789805 24 C 5.539912 4.939345 3.765102 2.455015 2.421146 25 C 4.155702 3.758859 2.487233 3.722156 1.400441 26 C 3.861023 6.236334 5.758851 10.319753 6.777579 27 C 4.886776 7.252651 6.585549 10.596700 7.417952 28 C 6.136827 8.537851 7.935593 11.944008 8.799312 29 C 6.574815 8.974325 8.560676 12.968175 9.573898 30 C 5.854473 8.179286 7.946962 12.750443 9.092525 31 C 4.506561 6.813918 6.585651 11.490639 7.752124 32 H 6.802506 8.040129 7.144449 9.017894 7.252916 33 H 5.688167 7.593790 7.199245 11.311199 8.077981 34 H 2.489648 4.245327 3.229471 7.127376 3.830098 35 H 2.120816 4.259074 4.328704 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818098 2.734931 2.724660 4.588577 2.160808 38 H 6.861878 5.068457 4.649429 2.673530 3.405619 39 H 6.185299 5.879595 4.636444 2.673578 3.405806 40 H 3.776263 4.027361 2.685751 4.597609 2.150682 41 H 4.924991 7.180645 6.337444 9.864256 6.984474 42 H 7.639957 10.041069 9.638792 13.993276 10.647319 43 H 6.488254 8.719922 8.630992 13.624768 9.850625 44 H 3.343056 5.069795 4.941493 9.816858 6.063094 45 H 2.571582 3.923277 3.505730 8.053039 4.429415 46 H 2.756874 4.791221 4.174157 8.553981 5.068675 47 H 2.695100 4.494754 4.395884 9.426971 5.581269 48 H 3.437675 5.711755 5.399201 10.229383 6.521038 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038282 9.086706 9.048658 7.955564 6.740590 27 C 8.739235 9.657334 9.422903 8.216285 7.123881 28 C 10.121142 11.043228 10.791147 9.566192 8.494255 29 C 10.854856 11.876015 11.752675 10.586029 9.433961 30 C 10.305427 11.423965 11.461914 10.391420 9.153721 31 C 8.942452 10.082134 10.175738 9.154191 7.887202 32 H 8.052793 8.508239 8.217778 7.430299 6.913471 33 H 9.089778 10.064345 10.129080 9.234549 8.168001 34 H 5.155270 6.041787 5.873078 4.756912 3.574067 35 H 6.798173 8.069726 8.394617 7.545776 6.169708 36 H 2.924869 4.245395 5.261166 5.279938 4.283620 37 H 1.084667 2.135841 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327007 9.130442 8.762337 7.500641 6.509490 42 H 11.934160 12.945724 12.796270 11.610257 10.478410 43 H 11.013345 12.183937 12.307596 11.286238 10.016523 44 H 7.009624 8.170398 8.489833 7.732986 6.498144 45 H 5.364675 6.456033 6.741623 6.029206 4.846708 46 H 6.425480 7.411149 7.280444 6.125351 4.893949 47 H 6.780650 7.934303 8.075978 7.110772 5.798515 48 H 7.825728 8.926576 8.915999 7.805420 6.523585 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463810 6.245563 7.015989 7.070932 33 H 3.044604 3.538528 3.906556 3.883820 3.429586 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021671 4.065927 36 H 7.287385 8.326637 9.605389 10.008479 9.166964 37 H 8.326555 9.166296 10.530251 11.147868 10.474723 38 H 10.060616 10.676253 12.062375 12.863764 12.365102 39 H 8.192230 8.270732 9.572523 10.686793 10.632460 40 H 5.931150 6.198639 7.549486 8.541138 8.353979 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347509 3.694316 4.800467 5.516770 5.290120 47 H 4.007646 4.731058 5.656813 5.990288 5.435600 48 H 2.667873 3.178208 3.938817 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972122 4.165174 0.000000 34 H 4.434431 4.965705 4.924722 0.000000 35 H 2.796606 7.125243 4.720580 3.515375 0.000000 36 H 7.805695 8.861268 8.518282 5.286000 5.201889 37 H 9.093193 8.517722 9.254863 5.684274 6.805399 38 H 11.009669 9.276706 10.904633 7.065810 8.938823 39 H 9.467881 7.465751 9.520442 5.037469 8.088558 40 H 7.143740 6.519515 7.581088 2.783354 5.628345 41 H 3.371838 5.125048 4.127354 3.185702 4.516306 42 H 3.388287 7.774447 4.645833 6.937067 6.028438 43 H 2.134542 7.864236 3.942672 6.556791 4.534057 44 H 2.799575 5.165051 2.694560 3.631031 2.580169 45 H 4.099090 4.604305 3.798734 2.525953 3.094547 46 H 4.288571 7.319559 6.176967 2.624360 3.062927 47 H 4.442129 8.545726 6.759400 3.894338 2.514833 48 H 3.111812 7.776612 5.647055 3.725717 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304764 0.000000 38 H 4.709171 2.464214 0.000000 39 H 6.294347 4.960115 4.302248 0.000000 40 H 4.753617 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866750 10.172345 7.450363 5.536724 42 H 11.070689 12.230954 13.937812 11.672020 9.566263 43 H 9.655705 11.096930 13.091852 11.581538 9.261092 44 H 5.955844 7.009041 8.972981 8.261424 6.070481 45 H 4.829027 5.474427 7.277463 6.601008 4.538294 46 H 5.804409 6.861107 8.438374 6.353487 4.009304 47 H 5.388513 6.968961 8.867612 7.527534 5.133020 48 H 6.710705 8.105499 9.918291 8.070943 5.680746 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522802 6.479795 6.126914 4.755449 4.377547 47 H 4.896044 6.910790 6.020252 4.915511 4.848514 48 H 3.518270 5.183750 4.622197 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936555946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000005 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2098 288. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000020 -0.000002937 -0.000001185 2 9 -0.000000985 -0.000001301 -0.000000271 3 9 0.000001021 0.000002911 0.000000910 4 8 0.000000487 0.000000810 0.000000197 5 7 -0.000001899 0.000000715 0.000000866 6 7 -0.000002136 0.000001356 0.000001076 7 7 -0.000002914 0.000002281 0.000001765 8 7 0.000000580 -0.000000935 -0.000000514 9 7 0.000001285 0.000001240 0.000000166 10 6 -0.000002575 0.000002183 0.000001607 11 6 -0.000002710 0.000001242 0.000001397 12 6 -0.000001326 -0.000000244 0.000000219 13 6 -0.000000182 -0.000000046 0.000000106 14 6 0.000000629 -0.000001030 -0.000000675 15 6 0.000001797 -0.000000913 -0.000000900 16 6 0.000000526 -0.000001604 -0.000000694 17 6 0.000000160 -0.000002629 -0.000001153 18 6 0.000000435 -0.000001495 -0.000000843 19 6 0.000001022 0.000000837 -0.000000119 20 6 0.000000594 -0.000000909 -0.000000564 21 6 0.000000210 -0.000001511 -0.000000594 22 6 0.000000386 -0.000000882 -0.000000516 23 6 0.000001048 0.000000150 -0.000000159 24 6 0.000001334 0.000000730 -0.000000020 25 6 0.000001305 0.000000160 -0.000000265 26 6 0.000000009 0.000000362 0.000000107 27 6 0.000000497 0.000001470 0.000000471 28 6 0.000000545 0.000001849 0.000000640 29 6 0.000000102 0.000001197 0.000000464 30 6 -0.000000424 0.000000125 0.000000148 31 6 -0.000000514 -0.000000294 0.000000039 32 1 -0.000002789 0.000002925 0.000002003 33 1 -0.000002577 0.000000889 0.000001112 34 1 0.000000466 0.000000601 0.000000089 35 1 0.000000115 -0.000001729 -0.000000752 36 1 0.000000023 -0.000003291 -0.000001393 37 1 -0.000000276 -0.000002293 -0.000000854 38 1 0.000000030 -0.000001295 -0.000000554 39 1 0.000001837 0.000001575 0.000000125 40 1 0.000001543 0.000000555 -0.000000193 41 1 0.000000851 0.000002041 0.000000603 42 1 0.000000137 0.000001522 0.000000592 43 1 -0.000000823 -0.000000443 0.000000050 44 1 -0.000001876 -0.000000929 0.000000170 45 1 -0.000001493 -0.000000576 0.000000166 46 1 0.000002283 -0.000000189 -0.000000718 47 1 0.000002302 -0.000001631 -0.000001328 48 1 0.000001960 -0.000000619 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000074 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 60 DE= -1.05D-11 DEPred=-5.48D-12 R= 1.91D+00 Trust test= 1.91D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00082 0.00139 0.00262 0.00416 0.00550 Eigenvalues --- 0.00727 0.00914 0.01054 0.01529 0.01651 Eigenvalues --- 0.01773 0.01822 0.01932 0.02028 0.02102 Eigenvalues --- 0.02148 0.02157 0.02175 0.02194 0.02199 Eigenvalues --- 0.02207 0.02211 0.02227 0.02234 0.02246 Eigenvalues --- 0.02267 0.02269 0.02288 0.02373 0.02480 Eigenvalues --- 0.02507 0.02842 0.03007 0.03616 0.04533 Eigenvalues --- 0.04855 0.05047 0.05215 0.05488 0.05566 Eigenvalues --- 0.05667 0.05970 0.06732 0.06974 0.07828 Eigenvalues --- 0.08465 0.08587 0.08886 0.09460 0.12747 Eigenvalues --- 0.14186 0.15545 0.15869 0.15948 0.15973 Eigenvalues --- 0.15993 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16046 0.16054 0.16392 0.17698 0.17963 Eigenvalues --- 0.19110 0.20000 0.21861 0.21995 0.22036 Eigenvalues --- 0.22744 0.22943 0.23192 0.23596 0.23923 Eigenvalues --- 0.24495 0.24643 0.24851 0.24980 0.25143 Eigenvalues --- 0.25199 0.25467 0.25906 0.26705 0.27778 Eigenvalues --- 0.29356 0.30248 0.30341 0.31127 0.32121 Eigenvalues --- 0.33322 0.33966 0.34404 0.34565 0.34579 Eigenvalues --- 0.34700 0.34865 0.35014 0.35422 0.35485 Eigenvalues --- 0.35503 0.35536 0.35549 0.35619 0.35635 Eigenvalues --- 0.35828 0.35963 0.36145 0.36914 0.38416 Eigenvalues --- 0.39185 0.39641 0.40478 0.42447 0.42562 Eigenvalues --- 0.43428 0.44186 0.45635 0.45836 0.46616 Eigenvalues --- 0.46913 0.47098 0.47268 0.47626 0.47980 Eigenvalues --- 0.48376 0.49265 0.50217 0.52228 0.53094 Eigenvalues --- 0.53528 0.54236 0.54367 0.56140 0.60324 Eigenvalues --- 0.64972 0.68445 1.30384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.13414708D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16562 0.83438 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 -0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.716637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947376 6.664810 2 9 0 -2.011677 10.803058 2.889769 3 9 0 2.350264 9.529793 -0.057530 4 8 0 1.107039 8.410685 4.442008 5 7 0 1.134214 11.170553 5.057574 6 7 0 2.182597 10.901243 5.861182 7 7 0 2.702024 12.555251 4.412910 8 7 0 -0.483031 7.355932 6.490637 9 7 0 3.712641 4.225129 12.039506 10 6 0 3.095513 11.755728 5.439655 11 6 0 1.462513 12.152732 4.199089 12 6 0 -0.086750 10.392888 5.137870 13 6 0 -0.045005 9.172785 4.182604 14 6 0 -1.330217 8.307870 4.366038 15 6 0 -1.303480 7.079283 3.446894 16 6 0 -1.463207 7.860763 5.798671 17 6 0 -2.194703 7.255906 8.035752 18 6 0 -0.875987 7.013152 7.769637 19 6 0 2.938064 4.698413 11.320604 20 6 0 0.107487 6.424501 8.696823 21 6 0 -0.142952 6.372199 10.074308 22 6 0 0.779635 5.804033 10.938442 23 6 0 1.975768 5.285875 10.427739 24 6 0 2.242376 5.340240 9.055394 25 6 0 1.310159 5.907495 8.199307 26 6 0 0.060983 9.664508 2.744029 27 6 0 1.175198 9.353321 1.965700 28 6 0 1.265691 9.842712 0.671719 29 6 0 0.286427 10.641210 0.103403 30 6 0 -0.830064 10.957707 0.870902 31 6 0 -0.920386 10.467517 2.162841 32 1 0 4.075865 11.808448 5.891449 33 1 0 0.775036 12.536856 3.457806 34 1 0 0.974048 7.975490 5.303718 35 1 0 -2.195505 8.928119 4.118686 36 1 0 -2.751220 7.051382 8.938300 37 1 0 -1.057016 6.792845 10.479335 38 1 0 0.584463 5.766673 12.004087 39 1 0 3.171352 4.937419 8.667968 40 1 0 1.505780 5.947103 7.134037 41 1 0 1.965571 8.736568 2.373473 42 1 0 0.399763 11.002897 -0.911417 43 1 0 -1.629388 11.578494 0.483759 44 1 0 -0.934981 11.038153 4.903608 45 1 0 -0.171372 10.052831 6.171528 46 1 0 -0.415512 6.478914 3.655500 47 1 0 -2.191311 6.465044 3.611114 48 1 0 -1.283015 7.385915 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828143 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660595 4.226025 4.800401 0.000000 5 N 5.455242 3.838106 5.507736 2.827814 0.000000 6 N 5.987391 5.141096 6.077840 3.061659 1.348118 7 N 7.641770 5.254438 5.409433 4.440974 2.188837 8 N 2.555513 5.213989 7.458667 2.799590 4.384118 9 N 9.343840 12.639408 13.279073 9.057042 10.180107 10 C 7.260218 5.787305 5.977393 4.017293 2.082093 11 C 6.584104 3.950435 5.078062 3.766734 1.345158 12 C 4.072492 2.987899 5.803115 2.416295 1.449815 13 C 4.022185 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978207 5.882771 2.440607 3.840130 15 C 3.723271 3.831244 5.624573 2.928051 5.027438 16 C 1.734138 4.173683 7.184936 2.957890 4.272064 17 C 1.716966 6.252753 9.556594 5.014978 5.939335 18 C 2.539539 6.282220 8.832141 4.118083 5.355388 19 C 8.188733 11.525866 12.375365 8.027994 9.185206 20 C 3.984525 7.575255 9.555709 4.800779 6.068222 21 C 4.696683 8.645360 10.901406 6.118881 7.058540 22 C 6.071702 9.877389 11.715783 7.007531 7.969309 23 C 6.755380 10.156771 11.317771 6.807943 8.011012 24 C 6.293531 9.271153 10.030422 5.656850 7.155637 25 C 4.977562 7.949360 9.076245 4.519349 6.131984 26 C 5.240788 2.369274 3.620454 2.355725 2.961838 27 C 6.417432 3.621024 2.346354 2.650531 3.586600 28 C 7.575731 4.072242 1.343883 4.036205 4.584340 29 C 7.801789 3.615427 2.349590 4.946933 5.053984 30 C 6.868850 2.344345 3.607687 4.795048 4.629461 31 C 5.548992 1.353488 4.062822 3.679077 3.618717 32 H 8.065502 6.861419 6.600024 4.739156 3.123391 33 H 6.732124 3.330839 4.886856 4.254899 2.134255 34 H 4.165827 4.768316 5.749157 0.974487 3.208531 35 H 2.834384 2.249316 6.202161 3.358433 4.122748 36 H 2.452843 7.155887 10.634501 6.078693 6.864708 37 H 4.417751 8.636822 11.407277 6.614367 7.304883 38 H 6.771131 10.732004 12.757810 8.028008 8.818061 39 H 7.120631 9.729188 9.894362 5.846683 7.485776 40 H 4.918508 7.346197 8.078827 3.670865 5.633311 41 H 6.582532 4.511701 2.585917 2.263209 3.717504 42 H 8.834248 4.505995 2.589134 5.989905 6.016342 43 H 7.291712 2.556625 4.508636 5.761144 5.359449 44 H 4.094851 2.295668 6.138475 3.359539 2.079135 45 H 3.531253 3.836600 6.740428 2.705959 2.048109 46 H 4.207409 4.672506 5.544724 2.582344 5.136044 47 H 3.481085 4.401247 6.593750 3.918548 5.940806 48 H 4.619229 3.528306 4.881607 3.307194 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480069 6.441618 0.000000 9 N 9.224056 11.339190 7.628600 0.000000 10 C 1.319563 1.359513 5.767907 10.032387 0.000000 11 C 2.201658 1.320655 5.660885 11.374625 2.088853 12 C 2.435475 3.602588 3.348151 10.005458 3.474940 13 C 3.281372 4.363518 2.969821 10.016492 4.256128 14 C 4.615290 5.856741 2.477465 10.048945 5.712046 15 C 5.708668 6.852990 3.164497 10.350876 6.722453 16 C 4.747663 6.427107 1.301697 8.885676 6.006794 17 C 6.097375 8.073783 2.308074 7.753216 7.414479 18 C 5.302300 7.401665 1.381215 6.860055 6.610118 19 C 8.297657 10.464313 6.488057 1.157923 9.187820 20 C 5.691059 7.916415 2.466482 5.385898 6.925274 21 C 6.608392 8.852991 3.731767 4.830890 7.807051 22 C 7.329968 9.584211 4.877058 3.508247 8.427493 23 C 7.240758 9.463056 5.082479 2.596094 8.245835 24 C 6.413370 8.591875 4.250746 3.508571 7.413494 25 C 5.582607 7.776037 2.869330 4.832121 6.708577 26 C 3.968299 4.256367 4.434247 11.372218 4.565958 27 C 4.311113 4.309570 5.216737 11.585272 4.639778 28 C 5.375103 4.839156 6.565205 12.913999 5.453540 29 C 6.067545 5.298162 7.223702 13.977682 6.132594 30 C 5.829426 5.251059 6.683909 13.809471 6.076225 31 C 4.847096 4.747979 5.348182 12.569043 5.340828 32 H 2.099620 2.152030 6.400583 9.769199 1.080735 33 H 3.229964 2.150778 6.133740 12.302840 3.150000 34 H 3.214248 4.975304 1.978815 8.181439 4.336968 35 H 5.108550 6.101512 3.321218 10.943660 6.142899 36 H 6.973710 8.972715 3.350893 7.706275 8.279836 37 H 6.978636 9.172634 4.068936 5.637102 8.201956 38 H 8.164136 10.401674 5.836388 3.487564 9.233955 39 H 6.665049 8.738258 4.893311 3.488211 7.544342 40 H 5.159626 7.245906 2.520740 5.647925 6.256061 41 H 4.110600 4.391356 4.985263 10.809141 4.448997 42 H 7.004065 6.004887 8.298800 14.987985 6.940457 43 H 6.626203 5.929032 7.431470 14.701854 6.849599 44 H 3.264197 3.971168 4.035055 10.905902 4.128819 45 H 2.521366 4.196576 2.733537 9.136785 3.756067 46 H 5.583207 6.871287 2.968455 9.613155 6.584473 47 H 6.623725 7.853549 3.464614 10.531460 7.699702 48 H 6.029646 6.830778 4.169490 11.308929 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827212 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956848 2.518804 1.506661 2.483361 17 C 7.216240 4.762546 4.810653 3.914175 4.677937 18 C 6.680770 4.355653 4.268648 3.669756 4.344333 19 C 10.414418 8.933238 8.936987 8.922577 9.254974 20 C 7.407991 5.334039 5.287201 4.936575 5.475520 21 C 8.397040 6.366908 6.524190 6.143352 6.765309 22 C 9.283921 7.446802 7.594069 7.342832 7.879653 23 C 9.285108 7.636640 7.628453 7.536989 7.918457 24 C 8.402496 6.804489 6.607919 6.600024 6.859493 25 C 7.418082 5.607361 5.350934 5.237112 5.548840 26 C 3.205112 2.506559 1.523983 2.531170 3.006521 27 C 3.592670 3.568736 2.536958 3.623769 3.675463 28 C 4.221051 4.698754 3.806972 4.768907 4.683885 29 C 4.521341 5.054383 4.348103 5.121335 5.137515 30 C 4.214359 4.367900 3.843128 4.414495 4.679960 31 C 3.558716 3.090520 2.553833 3.112252 3.643581 32 H 3.132447 4.460836 5.181548 6.618659 7.568236 33 H 1.081515 2.856901 3.537622 4.810540 5.839987 34 H 4.348351 2.645110 1.931030 2.509852 3.072151 35 H 4.877057 2.762450 2.165317 1.092984 2.159909 36 H 8.138762 5.719120 5.868611 4.950110 5.679108 37 H 8.632376 6.514060 6.807137 6.304153 7.042586 38 H 10.122782 8.306463 8.554147 8.274266 8.860746 39 H 8.657468 7.269041 6.957138 7.080301 7.202174 40 H 6.864810 5.126971 4.639064 4.612799 4.771665 41 H 3.905908 3.820642 2.739645 3.875090 3.819099 42 H 5.344981 6.099399 5.431038 6.173130 6.106607 43 H 4.867574 5.044417 4.688193 5.085132 5.397155 44 H 2.736167 1.091211 2.188950 2.810629 4.234437 45 H 3.312050 1.091443 2.178593 2.765430 4.188948 46 H 6.001223 4.198178 2.769848 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169655 1.092017 48 H 5.788073 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227975 0.000000 21 C 4.715927 3.024290 2.501933 3.721219 1.401042 22 C 5.973084 4.402299 3.774173 2.455048 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789805 24 C 5.539912 4.939344 3.765102 2.455015 2.421146 25 C 4.155703 3.758858 2.487233 3.722156 1.400442 26 C 3.861022 6.236331 5.758849 10.319754 6.777578 27 C 4.886776 7.252649 6.585548 10.596702 7.417952 28 C 6.136827 8.537850 7.935593 11.944010 8.799312 29 C 6.574814 8.974322 8.560675 12.968177 9.573898 30 C 5.854472 8.179282 7.946960 12.750444 9.092524 31 C 4.506559 6.813913 6.585649 11.490640 7.752123 32 H 6.802510 8.040130 7.144459 9.017921 7.252932 33 H 5.688165 7.593771 7.199241 11.311209 8.077982 34 H 2.489649 4.245326 3.229471 7.127378 3.830099 35 H 2.120816 4.259073 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601499 2.936579 37 H 4.818097 2.734933 2.724660 4.588577 2.160808 38 H 6.861877 5.068458 4.649429 2.673531 3.405619 39 H 6.185300 5.879594 4.636444 2.673578 3.405806 40 H 3.776265 4.027360 2.685751 4.597609 2.150682 41 H 4.924991 7.180644 6.337445 9.864258 6.984475 42 H 7.639957 10.041067 9.638791 13.993277 10.647319 43 H 6.488253 8.719916 8.630989 13.624769 9.850624 44 H 3.343047 5.069774 4.941481 9.816853 6.063085 45 H 2.571579 3.923263 3.505722 8.053035 4.429408 46 H 2.756874 4.791226 4.174155 8.553974 5.068672 47 H 2.695102 4.494763 4.395886 9.426967 5.581268 48 H 3.437676 5.711760 5.399200 10.229378 6.521036 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038276 9.086702 9.048659 7.955571 6.740597 27 C 8.739230 9.657331 9.422905 8.216292 7.123889 28 C 10.121137 11.043224 10.791149 9.566200 8.494263 29 C 10.854850 11.876010 11.752676 10.586036 9.433968 30 C 10.305421 11.423960 11.461915 10.391426 9.153727 31 C 8.942446 10.082129 10.175738 9.154197 7.887208 32 H 8.052796 8.508247 8.217803 7.430339 6.913507 33 H 9.089763 10.064335 10.129088 9.234574 8.168024 34 H 5.155266 6.041783 5.873079 4.756919 3.574075 35 H 6.798172 8.069725 8.394618 7.545777 6.169710 36 H 2.924871 4.245396 5.261165 5.279936 4.283618 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327003 9.130439 8.762339 7.500649 6.509498 42 H 11.934155 12.945719 12.796272 11.610264 10.478417 43 H 11.013339 12.183932 12.307596 11.286244 10.016529 44 H 7.009606 8.170382 8.489827 7.732990 6.498148 45 H 5.364658 6.456019 6.741618 6.029211 4.846714 46 H 6.425479 7.411147 7.280438 6.125341 4.893940 47 H 6.780654 7.934305 8.075974 7.110763 5.798505 48 H 7.825727 8.926574 8.915994 7.805413 6.523579 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533716 5.463792 6.245541 7.015966 7.070912 33 H 3.044623 3.538560 3.906589 3.883843 3.429597 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742934 4.022162 4.969702 5.021669 4.065926 36 H 7.287381 8.326635 9.605387 10.008475 9.166959 37 H 8.326544 9.166287 10.530242 11.147857 10.474711 38 H 10.060608 10.676246 12.062368 12.863756 12.365093 39 H 8.192241 8.270745 9.572536 10.686805 10.632471 40 H 5.931164 6.198654 7.549501 8.541152 8.353991 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746384 3.990341 4.917410 4.969041 4.034873 45 H 3.457243 4.471192 5.688338 6.113747 5.417500 46 H 3.347512 3.694320 4.800472 5.516776 5.290125 47 H 4.007648 4.731059 5.656814 5.990291 5.435603 48 H 2.667875 3.178208 3.938818 4.281188 3.911149 31 32 33 34 35 31 C 0.000000 32 H 6.376766 0.000000 33 H 2.972129 4.165174 0.000000 34 H 4.434431 4.965709 4.924739 0.000000 35 H 2.796605 7.125241 4.720578 3.515375 0.000000 36 H 7.805689 8.861268 8.518258 5.285999 5.201889 37 H 9.093182 8.517713 9.254833 5.684267 6.805396 38 H 11.009660 9.276706 10.904614 7.065805 8.938821 39 H 9.467892 7.465804 9.520480 5.037480 8.088560 40 H 7.143753 6.519564 7.581127 2.783372 5.628348 41 H 3.371838 5.125031 4.127389 3.185701 4.516305 42 H 3.388286 7.774421 4.645855 6.937066 6.028436 43 H 2.134542 7.864217 3.942673 6.556791 4.534056 44 H 2.799579 5.165052 2.694552 3.631030 2.580168 45 H 4.099091 4.604309 3.798730 2.525951 3.094552 46 H 4.288575 7.319554 6.176985 2.624355 3.062927 47 H 4.442132 8.545723 6.759409 3.894335 2.514833 48 H 3.111817 7.776602 5.647072 3.725713 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304769 0.000000 38 H 4.709173 2.464214 0.000000 39 H 6.294345 4.960116 4.302248 0.000000 40 H 4.753614 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866741 10.172338 7.450377 5.536740 42 H 11.070686 12.230943 13.937804 11.672032 9.566276 43 H 9.655699 11.096918 13.091843 11.581548 9.261103 44 H 5.955821 7.009013 8.972960 8.261436 6.070495 45 H 4.829011 5.474403 7.277444 6.601020 4.538311 46 H 5.804415 6.861109 8.438373 6.353475 4.009290 47 H 5.388525 6.968970 8.867617 7.527520 5.133003 48 H 6.710711 8.105500 9.918290 8.070934 5.680737 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484649 5.966347 4.506577 0.000000 45 H 4.552394 7.169164 6.066644 1.778082 0.000000 46 H 3.522805 6.479801 6.126920 4.755447 4.377543 47 H 4.896044 6.910793 6.020255 4.915509 4.848514 48 H 3.518268 5.183754 4.622204 4.442345 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722500 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936878990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3024 2459. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000002963 -0.000001235 2 9 -0.000000890 -0.000001355 -0.000000295 3 9 0.000001105 0.000002893 0.000000849 4 8 0.000000502 0.000000808 0.000000208 5 7 -0.000001958 0.000000905 0.000000905 6 7 -0.000002074 0.000001262 0.000001022 7 7 -0.000002861 0.000002080 0.000001685 8 7 0.000000539 -0.000000837 -0.000000556 9 7 0.000001222 0.000001264 0.000000096 10 6 -0.000002690 0.000002436 0.000001778 11 6 -0.000002594 0.000001072 0.000001249 12 6 -0.000001447 -0.000000316 0.000000299 13 6 -0.000000189 0.000000106 -0.000000045 14 6 0.000000595 -0.000001048 -0.000000619 15 6 0.000001835 -0.000000842 -0.000000843 16 6 0.000000508 -0.000001679 -0.000000711 17 6 0.000000063 -0.000002654 -0.000001147 18 6 0.000000498 -0.000001525 -0.000000787 19 6 0.000001183 0.000000760 0.000000042 20 6 0.000000667 -0.000000941 -0.000000521 21 6 0.000000178 -0.000001487 -0.000000667 22 6 0.000000381 -0.000000911 -0.000000525 23 6 0.000000991 0.000000177 -0.000000226 24 6 0.000001383 0.000000730 0.000000025 25 6 0.000001183 0.000000221 -0.000000279 26 6 0.000000001 0.000000421 0.000000128 27 6 0.000000531 0.000001485 0.000000444 28 6 0.000000435 0.000001846 0.000000779 29 6 0.000000165 0.000001188 0.000000373 30 6 -0.000000443 0.000000106 0.000000199 31 6 -0.000000585 -0.000000260 0.000000179 32 1 -0.000002806 0.000002955 0.000002016 33 1 -0.000002562 0.000000808 0.000001047 34 1 0.000000502 0.000000558 0.000000130 35 1 0.000000115 -0.000001716 -0.000000769 36 1 0.000000024 -0.000003300 -0.000001382 37 1 -0.000000282 -0.000002316 -0.000000873 38 1 0.000000031 -0.000001328 -0.000000539 39 1 0.000001844 0.000001597 0.000000132 40 1 0.000001546 0.000000585 -0.000000202 41 1 0.000000850 0.000002053 0.000000578 42 1 0.000000120 0.000001521 0.000000586 43 1 -0.000000827 -0.000000442 0.000000031 44 1 -0.000001873 -0.000000901 0.000000112 45 1 -0.000001470 -0.000000561 0.000000192 46 1 0.000002278 -0.000000199 -0.000000724 47 1 0.000002278 -0.000001645 -0.000001327 48 1 0.000001958 -0.000000612 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001256 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 0.000000054 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 61 DE= 1.96D-11 DEPred=-1.72D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00087 0.00189 0.00264 0.00389 0.00564 Eigenvalues --- 0.00723 0.00909 0.01048 0.01523 0.01647 Eigenvalues --- 0.01758 0.01808 0.01916 0.02021 0.02102 Eigenvalues --- 0.02148 0.02155 0.02175 0.02194 0.02198 Eigenvalues --- 0.02208 0.02211 0.02226 0.02234 0.02248 Eigenvalues --- 0.02267 0.02270 0.02286 0.02369 0.02482 Eigenvalues --- 0.02505 0.02834 0.02976 0.03634 0.04537 Eigenvalues --- 0.04886 0.05123 0.05139 0.05496 0.05575 Eigenvalues --- 0.05666 0.05998 0.06719 0.06939 0.07869 Eigenvalues --- 0.08474 0.08484 0.08873 0.09465 0.12735 Eigenvalues --- 0.14393 0.15552 0.15857 0.15952 0.15972 Eigenvalues --- 0.15993 0.15999 0.16001 0.16007 0.16012 Eigenvalues --- 0.16038 0.16059 0.16417 0.17703 0.17989 Eigenvalues --- 0.19131 0.20128 0.21925 0.21999 0.22055 Eigenvalues --- 0.22739 0.22943 0.23218 0.23627 0.23929 Eigenvalues --- 0.24388 0.24641 0.24834 0.24979 0.25134 Eigenvalues --- 0.25186 0.25507 0.25916 0.26427 0.27770 Eigenvalues --- 0.29330 0.30268 0.30342 0.31125 0.31874 Eigenvalues --- 0.33330 0.34019 0.34412 0.34572 0.34598 Eigenvalues --- 0.34704 0.34846 0.35023 0.35424 0.35485 Eigenvalues --- 0.35503 0.35539 0.35549 0.35621 0.35638 Eigenvalues --- 0.35831 0.35971 0.36170 0.36863 0.38491 Eigenvalues --- 0.39112 0.39650 0.40559 0.42444 0.42564 Eigenvalues --- 0.43506 0.44137 0.45718 0.45832 0.46638 Eigenvalues --- 0.46857 0.46993 0.47263 0.47630 0.48017 Eigenvalues --- 0.48348 0.49375 0.50174 0.52140 0.52807 Eigenvalues --- 0.53505 0.54200 0.54569 0.56181 0.60290 Eigenvalues --- 0.64991 0.68322 1.30513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.86322227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89497 0.10503 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 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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0.00000 0.00000 3.14079 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 -0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.627399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947363 6.664807 2 9 0 -2.011675 10.803064 2.889774 3 9 0 2.350254 9.529786 -0.057537 4 8 0 1.107035 8.410678 4.442003 5 7 0 1.134226 11.170546 5.057570 6 7 0 2.182607 10.901231 5.861180 7 7 0 2.702044 12.555234 4.412906 8 7 0 -0.483032 7.355938 6.490641 9 7 0 3.712645 4.225147 12.039513 10 6 0 3.095527 11.755713 5.439655 11 6 0 1.462532 12.152720 4.199083 12 6 0 -0.086742 10.392887 5.137868 13 6 0 -0.045006 9.172784 4.182602 14 6 0 -1.330222 8.307876 4.366041 15 6 0 -1.303496 7.079291 3.446894 16 6 0 -1.463209 7.860765 5.798673 17 6 0 -2.194708 7.255893 8.035749 18 6 0 -0.875990 7.013149 7.769638 19 6 0 2.938069 4.698428 11.320610 20 6 0 0.107487 6.424503 8.696825 21 6 0 -0.142970 6.372164 10.074305 22 6 0 0.779618 5.804003 10.938441 23 6 0 1.975771 5.285886 10.427743 24 6 0 2.242397 5.340287 9.055404 25 6 0 1.310178 5.907537 8.199316 26 6 0 0.060981 9.664507 2.744028 27 6 0 1.175193 9.353316 1.965695 28 6 0 1.265684 9.842708 0.671715 29 6 0 0.286421 10.641209 0.103402 30 6 0 -0.830067 10.957710 0.870904 31 6 0 -0.920387 10.467519 2.162843 32 1 0 4.075878 11.808430 5.891451 33 1 0 0.775058 12.536844 3.457797 34 1 0 0.974047 7.975490 5.303717 35 1 0 -2.195507 8.928130 4.118694 36 1 0 -2.751227 7.051363 8.938295 37 1 0 -1.057051 6.792778 10.479329 38 1 0 0.584432 5.766615 12.004082 39 1 0 3.171388 4.937497 8.667983 40 1 0 1.505813 5.947172 7.134049 41 1 0 1.965564 8.736561 2.373466 42 1 0 0.399755 11.002897 -0.911418 43 1 0 -1.629389 11.578500 0.483763 44 1 0 -0.934969 11.038157 4.903605 45 1 0 -0.171366 10.052833 6.171526 46 1 0 -0.415531 6.478915 3.655494 47 1 0 -2.191330 6.465057 3.611116 48 1 0 -1.283033 7.385926 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828150 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226024 4.800402 0.000000 5 N 5.455259 3.838108 5.507734 2.827814 0.000000 6 N 5.987405 5.141098 6.077843 3.061662 1.348118 7 N 7.641788 5.254444 5.409432 4.440974 2.188837 8 N 2.555512 5.213987 7.458669 2.799590 4.384113 9 N 9.343841 12.639405 13.279078 9.057043 10.180095 10 C 7.260233 5.787309 5.977399 4.017296 2.082093 11 C 6.584122 3.950440 5.078056 3.766732 1.345158 12 C 4.072509 2.987898 5.803113 2.416296 1.449815 13 C 4.022192 2.863041 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882772 2.440607 3.840129 15 C 3.723260 3.831238 5.624575 2.928053 5.027438 16 C 1.734138 4.173683 7.184937 2.957890 4.272066 17 C 1.716966 6.252758 9.556597 5.014982 5.939349 18 C 2.539539 6.282221 8.832144 4.118085 5.355392 19 C 8.188734 11.525863 12.375369 8.027995 9.185196 20 C 3.984525 7.575254 9.555712 4.800781 6.068220 21 C 4.696682 8.645369 10.901420 6.118895 7.058564 22 C 6.071701 9.877396 11.715796 7.007543 7.969327 23 C 6.755381 10.156769 11.317774 6.807944 8.011004 24 C 6.293533 9.271141 10.030415 5.656838 7.155602 25 C 4.977564 7.949347 9.076236 4.519334 6.131948 26 C 5.240793 2.369273 3.620454 2.355725 2.961838 27 C 6.417435 3.621024 2.346354 2.650531 3.586598 28 C 7.575734 4.072241 1.343883 4.036205 4.584338 29 C 7.801793 3.615427 2.349590 4.946933 5.053984 30 C 6.868854 2.344345 3.607687 4.795048 4.629462 31 C 5.548997 1.353487 4.062822 3.679077 3.618718 32 H 8.065515 6.861423 6.600034 4.739161 3.123391 33 H 6.732144 3.330845 4.886841 4.254894 2.134255 34 H 4.165831 4.768315 5.749158 0.974487 3.208524 35 H 2.834384 2.249314 6.202164 3.358433 4.122746 36 H 2.452842 7.155892 10.634504 6.078697 6.864724 37 H 4.417749 8.636842 11.407299 6.614391 7.304931 38 H 6.771129 10.732017 12.757830 8.028026 8.818093 39 H 7.120634 9.729168 9.894345 5.846660 7.485720 40 H 4.918512 7.346174 8.078806 3.670830 5.633247 41 H 6.582535 4.511701 2.585917 2.263210 3.717502 42 H 8.834251 4.505995 2.589134 5.989905 6.016342 43 H 7.291717 2.556625 4.508636 5.761144 5.359450 44 H 4.094873 2.295665 6.138469 3.359540 2.079135 45 H 3.531271 3.836597 6.740428 2.705962 2.048109 46 H 4.207398 4.672500 5.544725 2.582346 5.136045 47 H 3.481067 4.401240 6.593752 3.918550 5.940806 48 H 4.619219 3.528298 4.881610 3.307196 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480062 6.441613 0.000000 9 N 9.224040 11.339171 7.628601 0.000000 10 C 1.319563 1.359513 5.767901 10.032367 0.000000 11 C 2.201658 1.320655 5.660881 11.374611 2.088853 12 C 2.435475 3.602588 3.348149 10.005452 3.474940 13 C 3.281373 4.363519 2.969821 10.016491 4.256131 14 C 4.615289 5.856741 2.477466 10.048948 5.712047 15 C 5.708671 6.852991 3.164505 10.350890 6.722457 16 C 4.747664 6.427109 1.301697 8.885678 6.006795 17 C 6.097387 8.073797 2.308074 7.753217 7.414491 18 C 5.302302 7.401668 1.381215 6.860056 6.610120 19 C 8.297642 10.464295 6.488058 1.157923 9.187801 20 C 5.691054 7.916410 2.466482 5.385898 6.925268 21 C 6.608417 8.853017 3.731770 4.830890 7.807077 22 C 7.329985 9.584229 4.877060 3.508247 8.427511 23 C 7.240745 9.463042 5.082480 2.596094 8.245820 24 C 6.413326 8.591829 4.250745 3.508571 7.413445 25 C 5.582562 7.775993 2.869327 4.832122 6.708529 26 C 3.968302 4.256369 4.434247 11.372218 4.565963 27 C 4.311117 4.309570 5.216738 11.585275 4.639783 28 C 5.375106 4.839157 6.565206 12.914002 5.453546 29 C 6.067549 5.298166 7.223703 13.977683 6.132601 30 C 5.829430 5.251064 6.683909 13.809470 6.076231 31 C 4.847099 4.747984 5.348181 12.569042 5.340834 32 H 2.099620 2.152029 6.400576 9.769175 1.080735 33 H 3.229964 2.150778 6.133736 12.302828 3.150000 34 H 3.214241 4.975296 1.978816 8.181439 4.336962 35 H 5.108548 6.101512 3.321218 10.943660 6.142898 36 H 6.973725 8.972732 3.350893 7.706277 8.279851 37 H 6.978687 9.172687 4.068941 5.637101 8.202008 38 H 8.164171 10.401710 5.836391 3.487564 9.233991 39 H 6.664980 8.738185 4.893308 3.488212 7.544264 40 H 5.159549 7.245831 2.520735 5.647925 6.255982 41 H 4.110603 4.391354 4.985265 10.809145 4.449001 42 H 7.004069 6.004891 8.298800 14.987987 6.940464 43 H 6.626207 5.929038 7.431469 14.701853 6.849606 44 H 3.264196 3.971168 4.035054 10.905898 4.128818 45 H 2.521365 4.196575 2.733535 9.136780 3.756065 46 H 5.583211 6.871288 2.968465 9.613173 6.584478 47 H 6.623727 7.853550 3.464623 10.531477 7.699705 48 H 6.029648 6.830779 4.169497 11.308943 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550137 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827211 3.914052 2.551035 1.534591 0.000000 16 C 5.435028 2.956851 2.518805 1.506662 2.483360 17 C 7.216254 4.762559 4.810658 3.914175 4.677932 18 C 6.680773 4.355658 4.268651 3.669757 4.344336 19 C 10.414405 8.933232 8.936987 8.922580 9.254987 20 C 7.407989 5.334039 5.287202 4.936577 5.475527 21 C 8.397065 6.366929 6.524203 6.143356 6.765311 22 C 9.283939 7.446817 7.594079 7.342836 7.879658 23 C 9.285097 7.636636 7.628453 7.536992 7.918469 24 C 8.402458 6.804466 6.607908 6.600024 6.859510 25 C 7.418045 5.607336 5.350920 5.237111 5.548857 26 C 3.205111 2.506558 1.523982 2.531170 3.006520 27 C 3.592666 3.568734 2.536958 3.623770 3.675464 28 C 4.221046 4.698752 3.806972 4.768908 4.683885 29 C 4.521339 5.054381 4.348103 5.121335 5.137513 30 C 4.214361 4.367899 3.843128 4.414494 4.679956 31 C 3.558718 3.090519 2.553832 3.112251 3.643576 32 H 3.132447 4.460836 5.181551 6.618661 7.568242 33 H 1.081515 2.856902 3.537619 4.810539 5.839983 34 H 4.348343 2.645106 1.931030 2.509855 3.072160 35 H 4.877057 2.762448 2.165316 1.092984 2.159909 36 H 8.138780 5.719136 5.868618 4.950110 5.679102 37 H 8.632425 6.514100 6.807160 6.304160 7.042583 38 H 10.122816 8.306489 8.554163 8.274271 8.860748 39 H 8.657407 7.269003 6.957117 7.080300 7.202197 40 H 6.864745 5.126924 4.639035 4.612796 4.771690 41 H 3.905901 3.820641 2.739645 3.875091 3.819103 42 H 5.344979 6.099397 5.431038 6.173130 6.106605 43 H 4.867577 5.044415 4.688193 5.085131 5.397150 44 H 2.736167 1.091211 2.188949 2.810629 4.234435 45 H 3.312050 1.091443 2.178594 2.765429 4.188949 46 H 6.001222 4.198179 2.769848 2.164863 1.091992 47 H 6.785715 4.710426 3.502155 2.169655 1.092018 48 H 5.788070 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236335 5.758852 10.319755 6.777580 27 C 4.886778 7.252653 6.585551 10.596704 7.417955 28 C 6.136828 8.537852 7.935596 11.944013 8.799315 29 C 6.574815 8.974325 8.560678 12.968178 9.573900 30 C 5.854473 8.179285 7.946962 12.750443 9.092525 31 C 4.506560 6.813917 6.585650 11.490639 7.752124 32 H 6.802511 8.040141 7.144459 9.017899 7.252925 33 H 5.688169 7.593787 7.199246 11.311198 8.077981 34 H 2.489650 4.245330 3.229474 7.127378 3.830101 35 H 2.120816 4.259073 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734926 2.724660 4.588577 2.160808 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673579 3.405806 40 H 3.776262 4.027366 2.685752 4.597609 2.150682 41 H 4.924992 7.180647 6.337448 9.864262 6.984478 42 H 7.639958 10.041070 9.638794 13.993279 10.647321 43 H 6.488254 8.719920 8.630991 13.624768 9.850624 44 H 3.343053 5.069792 4.941489 9.816849 6.063088 45 H 2.571583 3.923279 3.505729 8.053030 4.429410 46 H 2.756874 4.791221 4.174160 8.553991 5.068681 47 H 2.695101 4.494754 4.395888 9.426983 5.581276 48 H 3.437675 5.711755 5.399203 10.229391 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038289 9.086712 9.048659 7.955560 6.740585 27 C 8.739244 9.657343 9.422907 8.216283 7.123878 28 C 10.121150 11.043236 10.791151 9.566191 8.494252 29 C 10.854863 11.876021 11.752677 10.586027 9.433958 30 C 10.305432 11.423970 11.461915 10.391416 9.153716 31 C 8.942457 10.082138 10.175737 9.154186 7.887196 32 H 8.052822 8.508265 8.217784 7.430285 6.913456 33 H 9.089787 10.064353 10.129080 9.234540 8.167990 34 H 5.155278 6.041794 5.873080 4.756907 3.574060 35 H 6.798174 8.069726 8.394618 7.545775 6.169707 36 H 2.924865 4.245393 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130452 8.762343 7.500641 6.509488 42 H 11.934167 12.945731 12.796273 11.610255 10.478408 43 H 11.013349 12.183941 12.307595 11.286233 10.016518 44 H 7.009628 8.170399 8.489825 7.732970 6.498127 45 H 5.364682 6.456036 6.741614 6.029187 4.846688 46 H 6.425483 7.411154 7.280454 6.125364 4.893962 47 H 6.780651 7.934306 8.075988 7.110789 5.798532 48 H 7.825730 8.926580 8.916006 7.805429 6.523594 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533722 5.463800 6.245550 7.015975 7.070920 33 H 3.044618 3.538549 3.906576 3.883834 3.429594 34 H 3.199762 3.616802 5.002699 5.884060 5.638997 35 H 2.742935 4.022164 4.969704 5.021671 4.065927 36 H 7.287385 8.326639 9.605390 10.008478 9.166963 37 H 8.326567 9.166309 10.530264 11.147879 10.474732 38 H 10.060624 10.676265 12.062387 12.863773 12.365109 39 H 8.192222 8.270726 9.572518 10.686787 10.632452 40 H 5.931139 6.198630 7.549478 8.541130 8.353970 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917404 4.969036 4.034868 45 H 3.457243 4.471192 5.688337 6.113746 5.417498 46 H 3.347511 3.694320 4.800471 5.516773 5.290121 47 H 4.007646 4.731060 5.656815 5.990289 5.435598 48 H 2.667872 3.178209 3.938818 4.281186 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965704 4.924730 0.000000 35 H 2.796605 7.125241 4.720578 3.515377 0.000000 36 H 7.805693 8.861282 8.518277 5.286004 5.201887 37 H 9.093203 8.517767 9.254881 5.684288 6.805401 38 H 11.009675 9.276744 10.904647 7.065820 8.938824 39 H 9.467872 7.465718 9.520426 5.037459 8.088556 40 H 7.143730 6.519480 7.581069 2.783337 5.628343 41 H 3.371838 5.125039 4.127376 3.185703 4.516307 42 H 3.388287 7.774431 4.645846 6.937067 6.028438 43 H 2.134542 7.864225 3.942673 6.556791 4.534057 44 H 2.799574 5.165051 2.694554 3.631027 2.580166 45 H 4.099090 4.604307 3.798731 2.525948 3.094547 46 H 4.288571 7.319562 6.176981 2.624367 3.062927 47 H 4.442127 8.545728 6.759406 3.894345 2.514833 48 H 3.111811 7.776608 5.647065 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479221 0.000000 41 H 8.257421 8.866764 10.172358 7.450358 5.536715 42 H 11.070689 12.230965 13.937822 11.672015 9.566256 43 H 9.655702 11.096938 13.091858 11.581530 9.261082 44 H 5.955841 7.009054 8.972987 8.261402 6.070455 45 H 4.829029 5.474446 7.277472 6.600982 4.538263 46 H 5.804409 6.861107 8.438378 6.353503 4.009322 47 H 5.388513 6.968956 8.867613 7.527555 5.133044 48 H 6.710704 8.105499 9.918293 8.070955 5.680758 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552395 7.169163 6.066641 1.778082 0.000000 46 H 3.522808 6.479798 6.126915 4.755448 4.377547 47 H 4.896047 6.910791 6.020250 4.915508 4.848515 48 H 3.518272 5.183751 4.622197 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935396018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000009 -0.000008 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2566. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2037 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2566. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000043 -0.000002965 -0.000001211 2 9 -0.000001095 -0.000001275 -0.000000257 3 9 0.000000936 0.000002928 0.000001000 4 8 0.000000373 0.000000993 0.000000241 5 7 -0.000002148 0.000000683 0.000000696 6 7 -0.000002051 0.000001627 0.000001465 7 7 -0.000003224 0.000002266 0.000001770 8 7 0.000000809 -0.000000970 -0.000000463 9 7 0.000001366 0.000001198 0.000000211 10 6 -0.000002369 0.000001979 0.000001546 11 6 -0.000002457 0.000001278 0.000001087 12 6 -0.000001348 -0.000000163 0.000000262 13 6 0.000000026 -0.000000268 0.000000176 14 6 0.000000554 -0.000001071 -0.000000627 15 6 0.000001804 -0.000000936 -0.000000957 16 6 0.000000233 -0.000001378 -0.000000802 17 6 0.000000316 -0.000002666 -0.000001158 18 6 0.000000358 -0.000001495 -0.000000709 19 6 0.000001057 0.000000800 -0.000000060 20 6 0.000000534 -0.000000905 -0.000000606 21 6 0.000000210 -0.000001398 -0.000000643 22 6 0.000000248 -0.000000851 -0.000000404 23 6 0.000000997 0.000000179 -0.000000139 24 6 0.000001377 0.000000750 -0.000000298 25 6 0.000001256 0.000000088 -0.000000263 26 6 0.000000028 0.000000363 0.000000196 27 6 0.000000482 0.000001473 0.000000515 28 6 0.000000681 0.000001875 0.000000384 29 6 0.000000012 0.000001177 0.000000581 30 6 -0.000000437 0.000000115 0.000000142 31 6 -0.000000419 -0.000000206 -0.000000182 32 1 -0.000002799 0.000002931 0.000002048 33 1 -0.000002558 0.000000798 0.000001155 34 1 0.000000465 0.000000520 0.000000040 35 1 0.000000130 -0.000001784 -0.000000743 36 1 0.000000022 -0.000003328 -0.000001397 37 1 -0.000000270 -0.000002270 -0.000000853 38 1 0.000000039 -0.000001279 -0.000000542 39 1 0.000001850 0.000001545 0.000000125 40 1 0.000001541 0.000000549 -0.000000188 41 1 0.000000869 0.000002018 0.000000628 42 1 0.000000141 0.000001512 0.000000597 43 1 -0.000000800 -0.000000464 0.000000059 44 1 -0.000001845 -0.000000933 0.000000221 45 1 -0.000001527 -0.000000617 0.000000187 46 1 0.000002302 -0.000000196 -0.000000705 47 1 0.000002333 -0.000001610 -0.000001316 48 1 0.000001953 -0.000000618 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000057 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 62 DE= 1.59D-11 DEPred=-1.63D-11 R=-9.78D-01 Trust test=-9.78D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00125 0.00142 0.00260 0.00320 0.00456 Eigenvalues --- 0.00735 0.00938 0.01025 0.01460 0.01649 Eigenvalues --- 0.01749 0.01806 0.01917 0.02021 0.02102 Eigenvalues --- 0.02147 0.02154 0.02173 0.02194 0.02199 Eigenvalues --- 0.02208 0.02211 0.02226 0.02234 0.02246 Eigenvalues --- 0.02267 0.02269 0.02287 0.02372 0.02474 Eigenvalues --- 0.02493 0.02848 0.02948 0.03621 0.04537 Eigenvalues --- 0.04860 0.05048 0.05168 0.05479 0.05562 Eigenvalues --- 0.05664 0.05968 0.06739 0.06937 0.07804 Eigenvalues --- 0.08496 0.08611 0.08883 0.09465 0.12729 Eigenvalues --- 0.14197 0.15561 0.15830 0.15942 0.15975 Eigenvalues --- 0.15993 0.15997 0.16000 0.16006 0.16012 Eigenvalues --- 0.16037 0.16054 0.16390 0.17723 0.17994 Eigenvalues --- 0.19104 0.20005 0.21842 0.21989 0.22056 Eigenvalues --- 0.22755 0.22962 0.23144 0.23584 0.23897 Eigenvalues --- 0.24399 0.24633 0.24857 0.24976 0.25159 Eigenvalues --- 0.25166 0.25497 0.25929 0.26569 0.27895 Eigenvalues --- 0.29339 0.30265 0.30299 0.31117 0.31940 Eigenvalues --- 0.33314 0.34000 0.34521 0.34571 0.34650 Eigenvalues --- 0.34699 0.34944 0.35058 0.35431 0.35485 Eigenvalues --- 0.35502 0.35540 0.35551 0.35626 0.35649 Eigenvalues --- 0.35835 0.35978 0.36176 0.37056 0.38510 Eigenvalues --- 0.39189 0.39635 0.40573 0.42458 0.42566 Eigenvalues --- 0.43671 0.44016 0.45655 0.45836 0.46638 Eigenvalues --- 0.46769 0.47005 0.47215 0.47630 0.48019 Eigenvalues --- 0.48398 0.49372 0.50193 0.51964 0.53083 Eigenvalues --- 0.53589 0.54223 0.54703 0.56252 0.60386 Eigenvalues --- 0.64989 0.68407 1.30380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.90325065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24717542D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13702 A41 2.15807 -0.00000 0.00000 -0.00001 -0.00001 2.15806 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12096 0.00000 0.00000 0.00000 0.00000 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00001 0.00001 -3.11257 D5 1.23656 -0.00000 0.00000 0.00003 0.00003 1.23658 D6 -0.88328 0.00000 0.00000 0.00003 0.00003 -0.88325 D7 -2.98145 0.00000 0.00000 0.00003 0.00003 -2.98142 D8 0.00623 -0.00000 0.00000 -0.00001 -0.00001 0.00622 D9 3.08470 -0.00000 0.00000 -0.00001 -0.00001 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 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0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.341922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947395 6.664818 2 9 0 -2.011684 10.803052 2.889756 3 9 0 2.350272 9.529787 -0.057521 4 8 0 1.107041 8.410705 4.442020 5 7 0 1.134200 11.170569 5.057578 6 7 0 2.182570 10.901277 5.861209 7 7 0 2.702020 12.555253 4.412909 8 7 0 -0.483029 7.355936 6.490637 9 7 0 3.712636 4.225093 12.039487 10 6 0 3.095495 11.755749 5.439675 11 6 0 1.462512 12.152729 4.199077 12 6 0 -0.086762 10.392901 5.137870 13 6 0 -0.045007 9.172794 4.182607 14 6 0 -1.330215 8.307872 4.366040 15 6 0 -1.303463 7.079280 3.446901 16 6 0 -1.463205 7.860771 5.798674 17 6 0 -2.194696 7.255924 8.035759 18 6 0 -0.875983 7.013160 7.769639 19 6 0 2.938061 4.698385 11.320589 20 6 0 0.107490 6.424502 8.696822 21 6 0 -0.142936 6.372218 10.074310 22 6 0 0.779649 5.804042 10.938440 23 6 0 1.975767 5.285858 10.427729 24 6 0 2.242363 5.340205 9.055381 25 6 0 1.310147 5.907469 8.199298 26 6 0 0.060983 9.664512 2.744030 27 6 0 1.175201 9.353324 1.965706 28 6 0 1.265696 9.842707 0.671722 29 6 0 0.286429 10.641197 0.103399 30 6 0 -0.830065 10.957694 0.870892 31 6 0 -0.920388 10.467512 2.162835 32 1 0 4.075840 11.808478 5.891483 33 1 0 0.775045 12.536838 3.457777 34 1 0 0.974044 7.975500 5.303724 35 1 0 -2.195506 8.928112 4.118680 36 1 0 -2.751211 7.051402 8.938309 37 1 0 -1.056988 6.792886 10.479342 38 1 0 0.584487 5.766696 12.004087 39 1 0 3.171327 4.937364 8.667949 40 1 0 1.505758 5.947064 7.134025 41 1 0 1.965574 8.736576 2.373485 42 1 0 0.399767 11.002878 -0.911423 43 1 0 -1.629390 11.578475 0.483743 44 1 0 -0.934996 11.038161 4.903604 45 1 0 -0.171388 10.052846 6.171527 46 1 0 -0.415490 6.478920 3.655512 47 1 0 -2.191288 6.465033 3.611123 48 1 0 -1.282998 7.385907 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828142 0.000000 3 F 8.713505 5.416116 0.000000 4 O 4.660590 4.226026 4.800400 0.000000 5 N 5.455226 3.838112 5.507743 2.827808 0.000000 6 N 5.987367 5.141103 6.077867 3.061667 1.348118 7 N 7.641755 5.254446 5.409429 4.440955 2.188837 8 N 2.555513 5.213994 7.458660 2.799588 4.384121 9 N 9.343839 12.639420 13.279059 9.057040 10.180129 10 C 7.260197 5.787313 5.977410 4.017286 2.082093 11 C 6.584093 3.950441 5.078048 3.766713 1.345159 12 C 4.072478 2.987902 5.803119 2.416293 1.449814 13 C 4.022179 2.863044 4.882980 1.405450 2.479355 14 C 2.842616 2.978210 5.882767 2.440607 3.840130 15 C 3.723282 3.831249 5.624566 2.928051 5.027437 16 C 1.734137 4.173685 7.184932 2.957888 4.272060 17 C 1.716966 6.252756 9.556588 5.014972 5.939323 18 C 2.539539 6.282225 8.832133 4.118078 5.355386 19 C 8.188732 11.525878 12.375352 8.027992 9.185226 20 C 3.984524 7.575263 9.555699 4.800775 6.068227 21 C 4.696683 8.645364 10.901391 6.118869 7.058530 22 C 6.071702 9.877396 11.715767 7.007521 7.969307 23 C 6.755379 10.156782 11.317758 6.807941 8.011029 24 C 6.293529 9.271167 10.030415 5.656856 7.155669 25 C 4.977560 7.949373 9.076239 4.519356 6.132013 26 C 5.240784 2.369274 3.620454 2.355724 2.961841 27 C 6.417428 3.621025 2.346354 2.650530 3.586605 28 C 7.575729 4.072242 1.343882 4.036205 4.584347 29 C 7.801787 3.615427 2.349590 4.946932 5.053992 30 C 6.868849 2.344344 3.607688 4.795048 4.629469 31 C 5.548991 1.353488 4.062822 3.679078 3.618723 32 H 8.065477 6.861428 6.600051 4.739153 3.123391 33 H 6.732119 3.330844 4.886821 4.254871 2.134255 34 H 4.165819 4.768318 5.749153 0.974487 3.208536 35 H 2.834386 2.249321 6.202158 3.358433 4.122751 36 H 2.452843 7.155890 10.634495 6.078686 6.864694 37 H 4.417753 8.636821 11.407258 6.614349 7.304857 38 H 6.771132 10.732008 12.757792 8.027995 8.818051 39 H 7.120629 9.729204 9.894358 5.846696 7.485821 40 H 4.918504 7.346212 8.078827 3.670884 5.633355 41 H 6.582526 4.511701 2.585917 2.263208 3.717507 42 H 8.834247 4.505995 2.589134 5.989904 6.016351 43 H 7.291713 2.556625 4.508636 5.761144 5.359457 44 H 4.094838 2.295674 6.138480 3.359539 2.079136 45 H 3.531234 3.836603 6.740431 2.705957 2.048108 46 H 4.207420 4.672508 5.544713 2.582341 5.136038 47 H 3.481101 4.401254 6.593742 3.918546 5.940805 48 H 4.619239 3.528310 4.881601 3.307196 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480071 6.441614 0.000000 9 N 9.224080 11.339206 7.628598 0.000000 10 C 1.319563 1.359513 5.767904 10.032406 0.000000 11 C 2.201658 1.320655 5.660884 11.374643 2.088854 12 C 2.435474 3.602588 3.348159 10.005479 3.474939 13 C 3.281379 4.363510 2.969822 10.016495 4.256128 14 C 4.615294 5.856736 2.477463 10.048941 5.712045 15 C 5.708674 6.852981 3.164487 10.350853 6.722450 16 C 4.747658 6.427099 1.301698 8.885675 6.006786 17 C 6.097354 8.073770 2.308074 7.753215 7.414459 18 C 5.302292 7.401657 1.381215 6.860054 6.610107 19 C 8.297678 10.464326 6.488055 1.157923 9.187835 20 C 5.691060 7.916413 2.466482 5.385897 6.925271 21 C 6.608371 8.852975 3.731765 4.830891 7.807028 22 C 7.329957 9.584201 4.877056 3.508248 8.427478 23 C 7.240773 9.463065 5.082478 2.596094 8.245845 24 C 6.413410 8.591900 4.250746 3.508570 7.413526 25 C 5.582643 7.776058 2.869331 4.832121 6.708604 26 C 3.968314 4.256362 4.434246 11.372219 4.565965 27 C 4.311136 4.309563 5.216732 11.585266 4.639788 28 C 5.375128 4.839154 6.565199 12.913991 5.453555 29 C 6.067567 5.298166 7.223699 13.977678 6.132611 30 C 5.829443 5.251066 6.683908 13.809473 6.076239 31 C 4.847110 4.747982 5.348183 12.569048 5.340838 32 H 2.099620 2.152031 6.400578 9.769217 1.080735 33 H 3.229964 2.150778 6.133737 12.302857 3.150000 34 H 3.214264 4.975298 1.978809 8.181439 4.336971 35 H 5.108554 6.101514 3.321219 10.943660 6.142902 36 H 6.973685 8.972700 3.350894 7.706273 8.279813 37 H 6.978593 9.172602 4.068933 5.637103 8.201913 38 H 8.164113 10.401656 5.836386 3.487565 9.233928 39 H 6.665110 8.738298 4.893312 3.488210 7.544395 40 H 5.159686 7.245942 2.520742 5.647924 6.256110 41 H 4.110624 4.391343 4.985255 10.809130 4.449005 42 H 7.004088 6.004893 8.298796 14.987980 6.940476 43 H 6.626218 5.929043 7.431471 14.701860 6.849615 44 H 3.264193 3.971175 4.035063 10.905925 4.128820 45 H 2.521359 4.196576 2.733546 9.136810 3.756063 46 H 5.583211 6.871269 2.968442 9.613126 6.584464 47 H 6.623728 7.853541 3.464601 10.531427 7.699698 48 H 6.029657 6.830771 4.169482 11.308906 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339595 1.550138 0.000000 14 C 4.755011 2.547399 1.559967 0.000000 15 C 5.827201 3.914054 2.551035 1.534591 0.000000 16 C 5.435019 2.956846 2.518802 1.506661 2.483361 17 C 7.216232 4.762539 4.810648 3.914174 4.677939 18 C 6.680767 4.355655 4.268646 3.669754 4.344327 19 C 10.414433 8.933257 8.936991 8.922574 9.254952 20 C 7.407994 5.334048 5.287201 4.936573 5.475508 21 C 8.397032 6.366906 6.524184 6.143349 6.765301 22 C 9.283919 7.446805 7.594065 7.342829 7.879641 23 C 9.285120 7.636657 7.628456 7.536986 7.918438 24 C 8.402520 6.804517 6.607929 6.600021 6.859468 25 C 7.418104 5.607388 5.350944 5.237110 5.548817 26 C 3.205101 2.506561 1.523983 2.531169 3.006520 27 C 3.592654 3.568739 2.536957 3.623766 3.675458 28 C 4.221039 4.698758 3.806973 4.768905 4.683879 29 C 4.521336 5.054386 4.348103 5.121333 5.137511 30 C 4.214360 4.367904 3.843129 4.414495 4.679960 31 C 3.558715 3.090523 2.553834 3.112253 3.643582 32 H 3.132448 4.460835 5.181550 6.618659 7.568236 33 H 1.081515 2.856902 3.537605 4.810532 5.839970 34 H 4.348343 2.645117 1.931031 2.509847 3.072139 35 H 4.877060 2.762454 2.165318 1.092984 2.159909 36 H 8.138754 5.719112 5.868607 4.950110 5.679112 37 H 8.632354 6.514044 6.807124 6.304149 7.042584 38 H 10.122773 8.306461 8.554140 8.274263 8.860737 39 H 8.657504 7.269078 6.957153 7.080299 7.202145 40 H 6.864843 5.127009 4.639081 4.612797 4.771637 41 H 3.905888 3.820644 2.739644 3.875086 3.819091 42 H 5.344978 6.099403 5.431038 6.173128 6.106603 43 H 4.867579 5.044421 4.688195 5.085133 5.397156 44 H 2.736177 1.091211 2.188952 2.810633 4.234442 45 H 3.312054 1.091443 2.178592 2.765429 4.188947 46 H 6.001205 4.198177 2.769846 2.164864 1.091992 47 H 6.785708 4.710428 3.502155 2.169654 1.092017 48 H 5.788063 4.239799 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737142 6.608805 5.702136 0.000000 20 C 3.595721 2.535414 1.474247 4.227974 0.000000 21 C 4.715926 3.024292 2.501933 3.721219 1.401042 22 C 5.973083 4.402299 3.774173 2.455047 2.421078 23 C 6.315445 5.195713 4.263975 1.438170 2.789804 24 C 5.539912 4.939342 3.765102 2.455014 2.421146 25 C 4.155703 3.758856 2.487232 3.722155 1.400442 26 C 3.861020 6.236327 5.758847 10.319755 6.777577 27 C 4.886773 7.252644 6.585542 10.596696 7.417947 28 C 6.136824 8.537845 7.935588 11.944003 8.799306 29 C 6.574812 8.974319 8.560671 12.968173 9.573895 30 C 5.854471 8.179281 7.946960 12.750446 9.092525 31 C 4.506559 6.813912 6.585649 11.490645 7.752126 32 H 6.802501 8.040105 7.144445 9.017935 7.252925 33 H 5.688160 7.593769 7.199240 11.311223 8.077986 34 H 2.489643 4.245317 3.229464 7.127377 3.830095 35 H 2.120816 4.259075 4.328705 9.803651 5.703616 36 H 3.488745 1.079877 2.209917 6.601497 2.936578 37 H 4.818095 2.734937 2.724660 4.588578 2.160808 38 H 6.861876 5.068459 4.649429 2.673531 3.405618 39 H 6.185300 5.879591 4.636444 2.673578 3.405806 40 H 3.776265 4.027355 2.685750 4.597608 2.150682 41 H 4.924986 7.180636 6.337436 9.864248 6.984465 42 H 7.639954 10.041064 9.638787 13.993272 10.647315 43 H 6.488254 8.719918 8.630991 13.624774 9.850627 44 H 3.343047 5.069769 4.941485 9.816874 6.063096 45 H 2.571575 3.923252 3.505724 8.053058 4.429420 46 H 2.756876 4.791228 4.174147 8.553947 5.068656 47 H 2.695101 4.494766 4.395876 9.426936 5.581251 48 H 3.437676 5.711762 5.399195 10.229357 6.521025 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038270 9.086697 9.048659 7.955576 6.740603 27 C 8.739219 9.657320 9.422899 8.216292 7.123890 28 C 10.121126 11.043213 10.791142 9.566198 8.494261 29 C 10.854843 11.876003 11.752672 10.586037 9.433969 30 C 10.305418 11.423958 11.461917 10.391432 9.153732 31 C 8.942444 10.082129 10.175742 9.154205 7.887216 32 H 8.052766 8.508226 8.217810 7.430373 6.913536 33 H 9.089760 10.064337 10.129100 9.234593 8.168040 34 H 5.155255 6.041775 5.873078 4.756926 3.574083 35 H 6.798173 8.069726 8.394619 7.545778 6.169711 36 H 2.924874 4.245398 5.261163 5.279932 4.283614 37 H 1.084667 2.135841 3.386945 3.876037 3.403805 38 H 2.149381 1.084014 2.156796 3.409592 3.875928 39 H 3.875693 3.409749 2.155838 1.084140 2.150519 40 H 3.397679 3.875727 3.392135 2.145337 1.083807 41 H 8.326987 9.130424 8.762329 7.500645 6.509496 42 H 11.934147 12.945712 12.796267 11.610263 10.478417 43 H 11.013339 12.183933 12.307601 11.286251 10.016535 44 H 7.009607 8.170389 8.489846 7.733018 6.498174 45 H 5.364657 6.456025 6.741639 6.029244 4.846746 46 H 6.425468 7.411130 7.280413 6.125311 4.893912 47 H 6.780645 7.934289 8.075946 7.110727 5.798472 48 H 7.825719 8.926562 8.915976 7.805390 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386391 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463810 6.245564 7.015989 7.070931 33 H 3.044598 3.538526 3.906556 3.883820 3.429584 34 H 3.199761 3.616798 5.002695 5.884058 5.638997 35 H 2.742934 4.022160 4.969700 5.021668 4.065927 36 H 7.287377 8.326629 9.605383 10.008473 9.166959 37 H 8.326532 9.166270 10.530227 11.147846 10.474704 38 H 10.060600 10.676233 12.062355 12.863747 12.365090 39 H 8.192252 8.270749 9.572538 10.686809 10.632480 40 H 5.931176 6.198661 7.549505 8.541157 8.354000 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746388 3.990345 4.917416 4.969048 4.034879 45 H 3.457244 4.471193 5.688341 6.113750 5.417503 46 H 3.347509 3.694312 4.800464 5.516770 5.290123 47 H 4.007648 4.731054 5.656810 5.990289 5.435605 48 H 2.667875 3.178204 3.938814 4.281185 3.911149 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972117 4.165174 0.000000 34 H 4.434431 4.965714 4.924725 0.000000 35 H 2.796607 7.125245 4.720579 3.515373 0.000000 36 H 7.805689 8.861239 8.518258 5.285990 5.201891 37 H 9.093175 8.517661 9.254820 5.684250 6.805397 38 H 11.009658 9.276670 10.904611 7.065794 8.938823 39 H 9.467903 7.465864 9.520508 5.037493 8.088561 40 H 7.143764 6.519617 7.581151 2.783393 5.628348 41 H 3.371838 5.125047 4.127352 3.185697 4.516302 42 H 3.388286 7.774447 4.645834 6.937064 6.028435 43 H 2.134542 7.864235 3.942670 6.556791 4.534058 44 H 2.799584 5.165052 2.694566 3.631036 2.580174 45 H 4.099094 4.604304 3.798736 2.525958 3.094553 46 H 4.288575 7.319549 6.176960 2.624339 3.062927 47 H 4.442135 8.545720 6.759398 3.894321 2.514834 48 H 3.111819 7.776607 5.647053 3.725703 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304779 0.000000 38 H 4.709177 2.464215 0.000000 39 H 6.294340 4.960116 4.302249 0.000000 40 H 4.753607 4.298165 4.959715 2.479222 0.000000 41 H 8.257408 8.866721 10.172320 7.450378 5.536746 42 H 11.070684 12.230932 13.937795 11.672034 9.566280 43 H 9.655701 11.096914 13.091843 11.581558 9.261112 44 H 5.955815 7.009001 8.972961 8.261472 6.070529 45 H 4.828999 5.474385 7.277443 6.601062 4.538354 46 H 5.804418 6.861104 8.438360 6.353438 4.009254 47 H 5.388529 6.968971 8.867606 7.527477 5.132960 48 H 6.710713 8.105498 9.918281 8.070907 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484652 5.966353 4.506583 0.000000 45 H 4.552395 7.169167 6.066647 1.778081 0.000000 46 H 3.522793 6.479794 6.126919 4.755449 4.377540 47 H 4.896035 6.910791 6.020260 4.915514 4.848512 48 H 3.518262 5.183750 4.622205 4.442350 4.752080 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722499 0.0650733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937958451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000004 0.000018 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 -0.000002974 -0.000001321 2 9 -0.000000748 -0.000001405 -0.000000184 3 9 0.000001301 0.000002861 0.000000677 4 8 0.000000820 0.000000418 0.000000207 5 7 -0.000001933 0.000001137 0.000001191 6 7 -0.000001694 0.000000523 0.000000366 7 7 -0.000002277 0.000001625 0.000001501 8 7 -0.000000057 -0.000000772 -0.000000561 9 7 0.000000983 0.000001390 -0.000000085 10 6 -0.000003299 0.000003320 0.000002206 11 6 -0.000002781 0.000001089 0.000001648 12 6 -0.000001609 -0.000000825 0.000000243 13 6 -0.000000619 0.000000665 -0.000000174 14 6 0.000000872 -0.000000954 -0.000000570 15 6 0.000001813 -0.000000728 -0.000000638 16 6 0.000000834 -0.000002072 -0.000000735 17 6 -0.000000061 -0.000002678 -0.000001109 18 6 0.000000606 -0.000001608 -0.000000665 19 6 0.000001636 0.000000539 0.000000428 20 6 0.000000829 -0.000000940 -0.000000548 21 6 0.000000225 -0.000001619 -0.000000829 22 6 0.000000470 -0.000000884 -0.000000674 23 6 0.000000826 0.000000246 -0.000000390 24 6 0.000001259 0.000000730 0.000000246 25 6 0.000000990 0.000000395 -0.000000225 26 6 -0.000000179 0.000000501 0.000000053 27 6 0.000000760 0.000001420 0.000000309 28 6 -0.000000012 0.000001908 0.000001195 29 6 0.000000339 0.000001245 0.000000131 30 6 -0.000000289 0.000000029 0.000000232 31 6 -0.000000690 -0.000000330 0.000000375 32 1 -0.000002854 0.000002969 0.000001926 33 1 -0.000002585 0.000000902 0.000000869 34 1 0.000000528 0.000000696 0.000000200 35 1 0.000000068 -0.000001554 -0.000000818 36 1 0.000000057 -0.000003237 -0.000001361 37 1 -0.000000297 -0.000002313 -0.000000864 38 1 0.000000076 -0.000001360 -0.000000527 39 1 0.000001853 0.000001601 0.000000166 40 1 0.000001548 0.000000583 -0.000000210 41 1 0.000000820 0.000002114 0.000000546 42 1 0.000000090 0.000001513 0.000000640 43 1 -0.000000851 -0.000000445 0.000000035 44 1 -0.000001987 -0.000000776 -0.000000142 45 1 -0.000001379 -0.000000449 0.000000197 46 1 0.000002238 -0.000000164 -0.000000764 47 1 0.000002213 -0.000001697 -0.000001354 48 1 0.000001984 -0.000000633 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000157 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 24 63 DE= 1.27D-11 DEPred=-2.34D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00104 0.00205 0.00258 0.00292 0.00417 Eigenvalues --- 0.00724 0.00888 0.01025 0.01474 0.01650 Eigenvalues --- 0.01752 0.01802 0.01909 0.02018 0.02102 Eigenvalues --- 0.02148 0.02155 0.02174 0.02194 0.02199 Eigenvalues --- 0.02207 0.02211 0.02227 0.02234 0.02248 Eigenvalues --- 0.02263 0.02269 0.02286 0.02368 0.02482 Eigenvalues --- 0.02516 0.02812 0.02973 0.03658 0.04537 Eigenvalues --- 0.04835 0.04963 0.05171 0.05463 0.05566 Eigenvalues --- 0.05661 0.05984 0.06580 0.06763 0.07023 Eigenvalues --- 0.08028 0.08490 0.08886 0.09397 0.12562 Eigenvalues --- 0.14308 0.15501 0.15834 0.15932 0.15971 Eigenvalues --- 0.15992 0.15997 0.16000 0.16005 0.16012 Eigenvalues --- 0.16031 0.16047 0.16397 0.17677 0.18018 Eigenvalues --- 0.19066 0.19880 0.21887 0.21952 0.22047 Eigenvalues --- 0.22457 0.22929 0.23207 0.23648 0.23862 Eigenvalues --- 0.24407 0.24642 0.24850 0.24935 0.25134 Eigenvalues --- 0.25186 0.25547 0.25907 0.26405 0.27713 Eigenvalues --- 0.29328 0.30254 0.30336 0.31056 0.32023 Eigenvalues --- 0.33307 0.33884 0.34468 0.34570 0.34606 Eigenvalues --- 0.34683 0.34819 0.35061 0.35441 0.35486 Eigenvalues --- 0.35499 0.35541 0.35547 0.35594 0.35652 Eigenvalues --- 0.35863 0.35978 0.36181 0.36527 0.38103 Eigenvalues --- 0.39199 0.39653 0.40597 0.42447 0.42567 Eigenvalues --- 0.43562 0.44137 0.45573 0.45833 0.46604 Eigenvalues --- 0.46705 0.47013 0.47253 0.47623 0.47972 Eigenvalues --- 0.48441 0.49457 0.49865 0.50797 0.52382 Eigenvalues --- 0.53486 0.54252 0.54758 0.56210 0.60397 Eigenvalues --- 0.64965 0.68324 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.24457289D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28847 0.71153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.122127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947376 6.664811 2 9 0 -2.011675 10.803059 2.889771 3 9 0 2.350262 9.529790 -0.057532 4 8 0 1.107039 8.410681 4.442007 5 7 0 1.134218 11.170552 5.057570 6 7 0 2.182604 10.901240 5.861173 7 7 0 2.702023 12.555255 4.412906 8 7 0 -0.483032 7.355932 6.490638 9 7 0 3.712640 4.225130 12.039509 10 6 0 3.095517 11.755730 5.439647 11 6 0 1.462511 12.152735 4.199088 12 6 0 -0.086745 10.392886 5.137870 13 6 0 -0.045003 9.172783 4.182604 14 6 0 -1.330218 8.307872 4.366040 15 6 0 -1.303485 7.079285 3.446894 16 6 0 -1.463207 7.860763 5.798672 17 6 0 -2.194704 7.255905 8.035753 18 6 0 -0.875988 7.013151 7.769638 19 6 0 2.938064 4.698414 11.320606 20 6 0 0.107486 6.424501 8.696825 21 6 0 -0.142959 6.372186 10.074308 22 6 0 0.779628 5.804021 10.938443 23 6 0 1.975767 5.285876 10.427741 24 6 0 2.242381 5.340252 9.055398 25 6 0 1.310164 5.907506 8.199311 26 6 0 0.060984 9.664507 2.744029 27 6 0 1.175198 9.353318 1.965698 28 6 0 1.265690 9.842710 0.671718 29 6 0 0.286427 10.641209 0.103403 30 6 0 -0.830063 10.957707 0.870903 31 6 0 -0.920385 10.467517 2.162842 32 1 0 4.075871 11.808450 5.891437 33 1 0 0.775031 12.536859 3.457809 34 1 0 0.974049 7.975489 5.303718 35 1 0 -2.195504 8.928123 4.118689 36 1 0 -2.751221 7.051382 8.938301 37 1 0 -1.057027 6.792823 10.479334 38 1 0 0.584452 5.766653 12.004086 39 1 0 3.171362 4.937440 8.667974 40 1 0 1.505790 5.947123 7.134042 41 1 0 1.965570 8.736565 2.373471 42 1 0 0.399762 11.002897 -0.911416 43 1 0 -1.629387 11.578495 0.483761 44 1 0 -0.934977 11.038151 4.903609 45 1 0 -0.171366 10.052830 6.171528 46 1 0 -0.415518 6.478913 3.655498 47 1 0 -2.191317 6.465048 3.611115 48 1 0 -1.283020 7.385918 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828143 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660596 4.226025 4.800402 0.000000 5 N 5.455246 3.838104 5.507734 2.827817 0.000000 6 N 5.987398 5.141094 6.077833 3.061660 1.348118 7 N 7.641774 5.254434 5.409435 4.440982 2.188837 8 N 2.555513 5.213989 7.458669 2.799591 4.384120 9 N 9.343841 12.639407 13.279077 9.057043 10.180109 10 C 7.260224 5.787301 5.977389 4.017298 2.082093 11 C 6.584106 3.950431 5.078065 3.766741 1.345158 12 C 4.072494 2.987899 5.803114 2.416296 1.449815 13 C 4.022186 2.863042 4.882981 1.405451 2.479357 14 C 2.842614 2.978206 5.882771 2.440607 3.840130 15 C 3.723269 3.831242 5.624575 2.928052 5.027439 16 C 1.734138 4.173683 7.184937 2.957890 4.272066 17 C 1.716966 6.252753 9.556596 5.014980 5.939339 18 C 2.539539 6.282220 8.832143 4.118084 5.355393 19 C 8.188734 11.525866 12.375368 8.027995 9.185209 20 C 3.984525 7.575255 9.555711 4.800780 6.068225 21 C 4.696682 8.645363 10.901412 6.118886 7.058552 22 C 6.071701 9.877391 11.715788 7.007535 7.969319 23 C 6.755381 10.156771 11.317773 6.807944 8.011015 24 C 6.293532 9.271149 10.030422 5.656847 7.155631 25 C 4.977563 7.949356 9.076243 4.519345 6.131977 26 C 5.240789 2.369274 3.620454 2.355725 2.961836 27 C 6.417433 3.621025 2.346354 2.650531 3.586598 28 C 7.575732 4.072242 1.343883 4.036205 4.584337 29 C 7.801789 3.615427 2.349589 4.946933 5.053981 30 C 6.868850 2.344345 3.607687 4.795049 4.629458 31 C 5.548993 1.353488 4.062822 3.679078 3.618715 32 H 8.065509 6.861415 6.600019 4.739160 3.123391 33 H 6.732124 3.330835 4.886864 4.254906 2.134255 34 H 4.165829 4.768316 5.749157 0.974487 3.208531 35 H 2.834384 2.249315 6.202162 3.358433 4.122746 36 H 2.452842 7.155887 10.634502 6.078695 6.864712 37 H 4.417750 8.636829 11.407285 6.614376 7.304902 38 H 6.771130 10.732008 12.757818 8.028015 8.818076 39 H 7.120633 9.729181 9.894358 5.846676 7.485764 40 H 4.918510 7.346190 8.078822 3.670854 5.633295 41 H 6.582533 4.511701 2.585917 2.263209 3.717503 42 H 8.834248 4.505995 2.589134 5.989905 6.016338 43 H 7.291712 2.556625 4.508636 5.761144 5.359445 44 H 4.094851 2.295668 6.138475 3.359540 2.079135 45 H 3.531258 3.836601 6.740427 2.705959 2.048109 46 H 4.207407 4.672504 5.544725 2.582345 5.136046 47 H 3.481081 4.401244 6.593751 3.918549 5.940807 48 H 4.619227 3.528303 4.881609 3.307195 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480073 6.441623 0.000000 9 N 9.224060 11.339198 7.628600 0.000000 10 C 1.319563 1.359513 5.767913 10.032395 0.000000 11 C 2.201658 1.320655 5.660889 11.374630 2.088853 12 C 2.435475 3.602588 3.348151 10.005457 3.474940 13 C 3.281371 4.363520 2.969822 10.016492 4.256130 14 C 4.615290 5.856742 2.477465 10.048946 5.712048 15 C 5.708669 6.852994 3.164499 10.350881 6.722456 16 C 4.747667 6.427110 1.301697 8.885677 6.006798 17 C 6.097384 8.073789 2.308074 7.753217 7.414488 18 C 5.302308 7.401671 1.381215 6.860055 6.610126 19 C 8.297661 10.464320 6.488057 1.157923 9.187828 20 C 5.691066 7.916422 2.466482 5.385898 6.925283 21 C 6.608410 8.853007 3.731768 4.830890 7.807071 22 C 7.329983 9.584226 4.877058 3.508247 8.427510 23 C 7.240763 9.463063 5.082480 2.596094 8.245843 24 C 6.413364 8.591873 4.250745 3.508571 7.413492 25 C 5.582600 7.776034 2.869329 4.832122 6.708573 26 C 3.968295 4.256367 4.434248 11.372219 4.565957 27 C 4.311108 4.309573 5.216739 11.585274 4.639776 28 C 5.375096 4.839157 6.565206 12.914001 5.453536 29 C 6.067538 5.298159 7.223703 13.977683 6.132588 30 C 5.829421 5.251055 6.683909 13.809471 6.076219 31 C 4.847092 4.747976 5.348183 12.569043 5.340825 32 H 2.099620 2.152030 6.400590 9.769210 1.080735 33 H 3.229965 2.150778 6.133742 12.302844 3.150000 34 H 3.214246 4.975309 1.978817 8.181439 4.336971 35 H 5.108549 6.101510 3.321218 10.943660 6.142898 36 H 6.973720 8.972720 3.350893 7.706276 8.279844 37 H 6.978662 9.172657 4.068938 5.637102 8.201983 38 H 8.164157 10.401695 5.836389 3.487564 9.233978 39 H 6.665034 8.738249 4.893310 3.488211 7.544330 40 H 5.159608 7.245893 2.520738 5.647925 6.256047 41 H 4.110595 4.391362 4.985265 10.809144 4.448997 42 H 7.004058 6.004883 8.298801 14.987986 6.940450 43 H 6.626198 5.929026 7.431470 14.701854 6.849593 44 H 3.264198 3.971167 4.035053 10.905900 4.128818 45 H 2.521367 4.196575 2.733538 9.136782 3.756067 46 H 5.583209 6.871293 2.968458 9.613161 6.584478 47 H 6.623726 7.853551 3.464617 10.531465 7.699705 48 H 6.029645 6.830780 4.169492 11.308934 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339608 1.550137 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827214 3.914052 2.551035 1.534591 0.000000 16 C 5.435027 2.956848 2.518804 1.506661 2.483361 17 C 7.216243 4.762548 4.810654 3.914175 4.677936 18 C 6.680774 4.355654 4.268649 3.669756 4.344335 19 C 10.414422 8.933236 8.936988 8.922579 9.254978 20 C 7.407995 5.334039 5.287201 4.936576 5.475523 21 C 8.397052 6.366915 6.524195 6.143353 6.765310 22 C 9.283932 7.446807 7.594072 7.342833 7.879655 23 C 9.285112 7.636639 7.628453 7.536990 7.918461 24 C 8.402492 6.804482 6.607916 6.600024 6.859498 25 C 7.418077 5.607353 5.350930 5.237112 5.548846 26 C 3.205113 2.506558 1.523983 2.531170 3.006521 27 C 3.592674 3.568735 2.536958 3.623769 3.675464 28 C 4.221053 4.698753 3.806972 4.768907 4.683885 29 C 4.521340 5.054382 4.348103 5.121335 5.137515 30 C 4.214357 4.367900 3.843128 4.414495 4.679959 31 C 3.558714 3.090520 2.553833 3.112251 3.643579 32 H 3.132447 4.460836 5.181549 6.618661 7.568240 33 H 1.081515 2.856901 3.537625 4.810540 5.839989 34 H 4.348354 2.645108 1.931030 2.509853 3.072155 35 H 4.877055 2.762449 2.165317 1.092984 2.159909 36 H 8.138764 5.719122 5.868613 4.950110 5.679108 37 H 8.632394 6.514073 6.807145 6.304155 7.042586 38 H 10.122798 8.306472 8.554152 8.274268 8.860747 39 H 8.657458 7.269029 6.957131 7.080301 7.202181 40 H 6.864797 5.126956 4.639055 4.612798 4.771674 41 H 3.905914 3.820641 2.739645 3.875090 3.819101 42 H 5.344980 6.099398 5.431038 6.173130 6.106607 43 H 4.867569 5.044416 4.688193 5.085132 5.397153 44 H 2.736165 1.091211 2.188949 2.810626 4.234435 45 H 3.312050 1.091443 2.178593 2.765431 4.188949 46 H 6.001228 4.198178 2.769848 2.164863 1.091992 47 H 6.785717 4.710426 3.502155 2.169655 1.092017 48 H 5.788074 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973084 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939345 3.765102 2.455015 2.421146 25 C 4.155702 3.758860 2.487233 3.722156 1.400441 26 C 3.861023 6.236332 5.758850 10.319755 6.777579 27 C 4.886777 7.252651 6.585550 10.596704 7.417954 28 C 6.136827 8.537851 7.935595 11.944013 8.799314 29 C 6.574815 8.974322 8.560676 12.968178 9.573899 30 C 5.854472 8.179282 7.946961 12.750444 9.092525 31 C 4.506559 6.813913 6.585649 11.490640 7.752124 32 H 6.802515 8.040140 7.144469 9.017931 7.252943 33 H 5.688165 7.593772 7.199243 11.311212 8.077984 34 H 2.489650 4.245328 3.229473 7.127378 3.830100 35 H 2.120816 4.259073 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818098 2.734930 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673531 3.405619 39 H 6.185299 5.879595 4.636445 2.673578 3.405806 40 H 3.776264 4.027362 2.685752 4.597609 2.150682 41 H 4.924992 7.180645 6.337447 9.864261 6.984477 42 H 7.639957 10.041067 9.638792 13.993279 10.647320 43 H 6.488253 8.719916 8.630990 13.624769 9.850624 44 H 3.343046 5.069775 4.941480 9.816851 6.063083 45 H 2.571582 3.923267 3.505724 8.053032 4.429408 46 H 2.756874 4.791226 4.174158 8.553980 5.068675 47 H 2.695102 4.494762 4.395887 9.426972 5.581271 48 H 3.437676 5.711759 5.399202 10.229382 6.521038 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038281 9.086705 9.048659 7.955568 6.740594 27 C 8.739235 9.657335 9.422906 8.216290 7.123887 28 C 10.121142 11.043228 10.791150 9.566198 8.494260 29 C 10.854855 11.876014 11.752677 10.586034 9.433965 30 C 10.305425 11.423963 11.461915 10.391423 9.153724 31 C 8.942450 10.082132 10.175738 9.154193 7.887204 32 H 8.052819 8.508269 8.217813 7.430338 6.913505 33 H 9.089772 10.064344 10.129091 9.234570 8.168019 34 H 5.155271 6.041787 5.873080 4.756916 3.574071 35 H 6.798173 8.069725 8.394618 7.545776 6.169709 36 H 2.924868 4.245395 5.261166 5.279938 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327009 9.130444 8.762341 7.500648 6.509496 42 H 11.934159 12.945724 12.796273 11.610262 10.478415 43 H 11.013342 12.183935 12.307596 11.286241 10.016525 44 H 7.009611 8.170385 8.489825 7.732982 6.498140 45 H 5.364666 6.456024 6.741616 6.029202 4.846704 46 H 6.425481 7.411149 7.280444 6.125349 4.893947 47 H 6.780653 7.934305 8.075978 7.110771 5.798514 48 H 7.825728 8.926576 8.915999 7.805418 6.523584 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533713 5.463789 6.245535 7.015959 7.070906 33 H 3.044627 3.538568 3.906595 3.883846 3.429596 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742934 4.022162 4.969702 5.021669 4.065926 36 H 7.287381 8.326636 9.605388 10.008475 9.166959 37 H 8.326552 9.166295 10.530250 11.147865 10.474718 38 H 10.060614 10.676253 12.062375 12.863762 12.365099 39 H 8.192236 8.270740 9.572531 10.686800 10.632466 40 H 5.931157 6.198647 7.549495 8.541146 8.353985 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746384 3.990341 4.917410 4.969041 4.034873 45 H 3.457243 4.471191 5.688338 6.113747 5.417500 46 H 3.347512 3.694321 4.800472 5.516776 5.290124 47 H 4.007647 4.731060 5.656815 5.990291 5.435601 48 H 2.667874 3.178209 3.938819 4.281188 3.911148 31 32 33 34 35 31 C 0.000000 32 H 6.376762 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965712 4.924742 0.000000 35 H 2.796605 7.125241 4.720574 3.515376 0.000000 36 H 7.805689 8.861279 8.518258 5.286001 5.201888 37 H 9.093189 8.517743 9.254848 5.684274 6.805398 38 H 11.009665 9.276734 10.904626 7.065811 8.938822 39 H 9.467886 7.465793 9.520472 5.037474 8.088559 40 H 7.143746 6.519550 7.581116 2.783362 5.628347 41 H 3.371838 5.125030 4.127398 3.185702 4.516306 42 H 3.388287 7.774413 4.645858 6.937067 6.028437 43 H 2.134542 7.864210 3.942670 6.556791 4.534056 44 H 2.799579 5.165052 2.694549 3.631028 2.580164 45 H 4.099092 4.604310 3.798729 2.525948 3.094552 46 H 4.288574 7.319560 6.176990 2.624360 3.062927 47 H 4.442130 8.545727 6.759410 3.894340 2.514833 48 H 3.111815 7.776604 5.647074 3.725716 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304763 0.000000 38 H 4.709171 2.464213 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866750 10.172346 7.450372 5.536733 42 H 11.070686 12.230951 13.937810 11.672028 9.566271 43 H 9.655698 11.096924 13.091848 11.581542 9.261097 44 H 5.955821 7.009024 8.972966 8.261424 6.070481 45 H 4.829015 5.474417 7.277452 6.601006 4.538294 46 H 5.804415 6.861109 8.438375 6.353484 4.009300 47 H 5.388523 6.968966 8.867616 7.527531 5.133016 48 H 6.710710 8.105501 9.918292 8.070941 5.680744 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484649 5.966347 4.506577 0.000000 45 H 4.552393 7.169164 6.066644 1.778082 0.000000 46 H 3.522807 6.479801 6.126918 4.755446 4.377545 47 H 4.896046 6.910793 6.020253 4.915506 4.848515 48 H 3.518270 5.183754 4.622202 4.442342 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934786787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000009 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2413 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2245 203. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000002971 -0.000001250 2 9 -0.000000969 -0.000001315 -0.000000279 3 9 0.000001081 0.000002896 0.000000880 4 8 0.000000394 0.000000923 0.000000237 5 7 -0.000002003 0.000000668 0.000000907 6 7 -0.000002215 0.000001585 0.000001161 7 7 -0.000002768 0.000002225 0.000001688 8 7 0.000000606 -0.000000836 -0.000000604 9 7 0.000001285 0.000001234 0.000000150 10 6 -0.000002587 0.000002160 0.000001667 11 6 -0.000002626 0.000001083 0.000001280 12 6 -0.000001387 -0.000000222 0.000000284 13 6 -0.000000104 0.000000016 -0.000000080 14 6 0.000000500 -0.000001158 -0.000000615 15 6 0.000001889 -0.000000845 -0.000000883 16 6 0.000000513 -0.000001530 -0.000000698 17 6 0.000000114 -0.000002650 -0.000001122 18 6 0.000000487 -0.000001491 -0.000000844 19 6 0.000001104 0.000000786 -0.000000038 20 6 0.000000639 -0.000000955 -0.000000539 21 6 0.000000189 -0.000001425 -0.000000635 22 6 0.000000445 -0.000000965 -0.000000472 23 6 0.000000933 0.000000213 -0.000000173 24 6 0.000001421 0.000000728 -0.000000028 25 6 0.000001191 0.000000157 -0.000000291 26 6 0.000000011 0.000000387 0.000000157 27 6 0.000000422 0.000001524 0.000000531 28 6 0.000000518 0.000001853 0.000000668 29 6 0.000000123 0.000001167 0.000000433 30 6 -0.000000495 0.000000119 0.000000209 31 6 -0.000000414 -0.000000299 0.000000092 32 1 -0.000002806 0.000002960 0.000002018 33 1 -0.000002611 0.000000825 0.000001032 34 1 0.000000506 0.000000489 0.000000110 35 1 0.000000131 -0.000001758 -0.000000752 36 1 0.000000003 -0.000003322 -0.000001365 37 1 -0.000000303 -0.000002293 -0.000000877 38 1 0.000000031 -0.000001308 -0.000000565 39 1 0.000001825 0.000001586 0.000000132 40 1 0.000001530 0.000000586 -0.000000202 41 1 0.000000869 0.000002037 0.000000577 42 1 0.000000122 0.000001525 0.000000573 43 1 -0.000000814 -0.000000445 0.000000023 44 1 -0.000001835 -0.000000909 0.000000161 45 1 -0.000001478 -0.000000588 0.000000165 46 1 0.000002261 -0.000000200 -0.000000722 47 1 0.000002292 -0.000001634 -0.000001319 48 1 0.000001949 -0.000000614 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000037 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 64 DE= -6.82D-12 DEPred=-6.12D-11 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00144 0.00174 0.00264 0.00381 0.00530 Eigenvalues --- 0.00732 0.00920 0.01040 0.01505 0.01648 Eigenvalues --- 0.01753 0.01807 0.01916 0.02018 0.02102 Eigenvalues --- 0.02148 0.02155 0.02175 0.02194 0.02199 Eigenvalues --- 0.02207 0.02210 0.02226 0.02234 0.02247 Eigenvalues --- 0.02267 0.02270 0.02287 0.02380 0.02482 Eigenvalues --- 0.02503 0.02878 0.02966 0.03639 0.04539 Eigenvalues --- 0.04884 0.05053 0.05178 0.05496 0.05568 Eigenvalues --- 0.05665 0.05987 0.06733 0.06946 0.07873 Eigenvalues --- 0.08360 0.08513 0.08879 0.09475 0.12752 Eigenvalues --- 0.14235 0.15597 0.15842 0.15948 0.15975 Eigenvalues --- 0.15991 0.15999 0.16001 0.16007 0.16012 Eigenvalues --- 0.16034 0.16050 0.16396 0.17750 0.17945 Eigenvalues --- 0.19135 0.20095 0.21821 0.21995 0.22052 Eigenvalues --- 0.22738 0.22942 0.23153 0.23634 0.23909 Eigenvalues --- 0.24428 0.24632 0.24852 0.24973 0.25151 Eigenvalues --- 0.25158 0.25521 0.25932 0.26513 0.27710 Eigenvalues --- 0.29327 0.30295 0.30345 0.31075 0.32156 Eigenvalues --- 0.33316 0.34000 0.34502 0.34572 0.34637 Eigenvalues --- 0.34693 0.34915 0.35076 0.35424 0.35485 Eigenvalues --- 0.35503 0.35542 0.35555 0.35622 0.35656 Eigenvalues --- 0.35854 0.35978 0.36182 0.37057 0.38615 Eigenvalues --- 0.39138 0.39472 0.40661 0.42496 0.42569 Eigenvalues --- 0.43628 0.44191 0.45655 0.45834 0.46664 Eigenvalues --- 0.46800 0.47006 0.47237 0.47667 0.48018 Eigenvalues --- 0.48430 0.49326 0.50194 0.52336 0.52954 Eigenvalues --- 0.53515 0.54245 0.54795 0.56292 0.60433 Eigenvalues --- 0.64927 0.68477 1.30334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.37578234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83752 0.16248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 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-0.00000 3.14079 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.256662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947359 6.664807 2 9 0 -2.011677 10.803064 2.889772 3 9 0 2.350254 9.529784 -0.057536 4 8 0 1.107034 8.410683 4.442006 5 7 0 1.134224 11.170547 5.057572 6 7 0 2.182597 10.901238 5.861194 7 7 0 2.702051 12.555226 4.412910 8 7 0 -0.483032 7.355942 6.490641 9 7 0 3.712648 4.225145 12.039508 10 6 0 3.095524 11.755713 5.439669 11 6 0 1.462539 12.152714 4.199080 12 6 0 -0.086746 10.392892 5.137867 13 6 0 -0.045007 9.172787 4.182603 14 6 0 -1.330223 8.307878 4.366041 15 6 0 -1.303494 7.079292 3.446894 16 6 0 -1.463209 7.860766 5.798674 17 6 0 -2.194709 7.255889 8.035748 18 6 0 -0.875989 7.013150 7.769637 19 6 0 2.938071 4.698427 11.320606 20 6 0 0.107488 6.424504 8.696824 21 6 0 -0.142966 6.372171 10.074305 22 6 0 0.779623 5.804009 10.938440 23 6 0 1.975773 5.285886 10.427741 24 6 0 2.242395 5.340281 9.055400 25 6 0 1.310175 5.907532 8.199313 26 6 0 0.060979 9.664508 2.744027 27 6 0 1.175192 9.353317 1.965696 28 6 0 1.265683 9.842707 0.671715 29 6 0 0.286420 10.641207 0.103400 30 6 0 -0.830068 10.957708 0.870901 31 6 0 -0.920389 10.467519 2.162842 32 1 0 4.075871 11.808432 5.891472 33 1 0 0.775073 12.536832 3.457785 34 1 0 0.974044 7.975493 5.303718 35 1 0 -2.195508 8.928130 4.118693 36 1 0 -2.751228 7.051356 8.938293 37 1 0 -1.057043 6.792790 10.479330 38 1 0 0.584440 5.766626 12.004081 39 1 0 3.171384 4.937487 8.667978 40 1 0 1.505808 5.947163 7.134045 41 1 0 1.965563 8.736562 2.373468 42 1 0 0.399755 11.002893 -0.911420 43 1 0 -1.629391 11.578497 0.483760 44 1 0 -0.934971 11.038162 4.903601 45 1 0 -0.171373 10.052838 6.171525 46 1 0 -0.415528 6.478919 3.655495 47 1 0 -2.191327 6.465056 3.611117 48 1 0 -1.283033 7.385926 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828154 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226024 4.800402 0.000000 5 N 5.455261 3.838112 5.507737 2.827810 0.000000 6 N 5.987401 5.141102 6.077858 3.061665 1.348118 7 N 7.641790 5.254451 5.409431 4.440964 2.188837 8 N 2.555512 5.213988 7.458667 2.799588 4.384110 9 N 9.343841 12.639407 13.279073 9.057041 10.180094 10 C 7.260231 5.787315 5.977411 4.017293 2.082093 11 C 6.584128 3.950446 5.078048 3.766721 1.345158 12 C 4.072512 2.987898 5.803114 2.416295 1.449815 13 C 4.022193 2.863041 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723259 3.831238 5.624572 2.928054 5.027437 16 C 1.734138 4.173685 7.184936 2.957889 4.272065 17 C 1.716966 6.252761 9.556596 5.014981 5.939349 18 C 2.539539 6.282223 8.832142 4.118084 5.355391 19 C 8.188734 11.525865 12.375365 8.027993 9.185194 20 C 3.984525 7.575256 9.555709 4.800779 6.068218 21 C 4.696682 8.645370 10.901416 6.118891 7.058557 22 C 6.071701 9.877397 11.715791 7.007539 7.969321 23 C 6.755381 10.156770 11.317770 6.807942 8.011002 24 C 6.293532 9.271144 10.030412 5.656838 7.155605 25 C 4.977563 7.949350 9.076234 4.519335 6.131951 26 C 5.240794 2.369273 3.620454 2.355725 2.961840 27 C 6.417436 3.621024 2.346354 2.650531 3.586601 28 C 7.575734 4.072242 1.343883 4.036206 4.584341 29 C 7.801794 3.615427 2.349590 4.946933 5.053988 30 C 6.868857 2.344345 3.607688 4.795048 4.629466 31 C 5.549000 1.353487 4.062822 3.679077 3.618722 32 H 8.065511 6.861430 6.600052 4.739160 3.123391 33 H 6.732153 3.330851 4.886820 4.254879 2.134255 34 H 4.165830 4.768315 5.749158 0.974487 3.208522 35 H 2.834385 2.249315 6.202163 3.358433 4.122747 36 H 2.452842 7.155897 10.634503 6.078697 6.864726 37 H 4.417750 8.636840 11.407293 6.614385 7.304920 38 H 6.771130 10.732016 12.757824 8.028021 8.818085 39 H 7.120633 9.729172 9.894343 5.846663 7.485726 40 H 4.918510 7.346178 8.078806 3.670835 5.633255 41 H 6.582534 4.511701 2.585917 2.263210 3.717503 42 H 8.834252 4.505995 2.589134 5.989905 6.016346 43 H 7.291720 2.556625 4.508636 5.761144 5.359455 44 H 4.094881 2.295664 6.138468 3.359539 2.079135 45 H 3.531272 3.836595 6.740429 2.705963 2.048109 46 H 4.207397 4.672500 5.544720 2.582346 5.136042 47 H 3.481064 4.401241 6.593749 3.918549 5.940805 48 H 4.619218 3.528297 4.881608 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480057 6.441605 0.000000 9 N 9.224036 11.339161 7.628601 0.000000 10 C 1.319563 1.359513 5.767893 10.032357 0.000000 11 C 2.201658 1.320655 5.660876 11.374606 2.088853 12 C 2.435475 3.602588 3.348149 10.005456 3.474940 13 C 3.281377 4.363515 2.969820 10.016491 4.256132 14 C 4.615290 5.856740 2.477466 10.048947 5.712047 15 C 5.708673 6.852987 3.164504 10.350886 6.722457 16 C 4.747661 6.427106 1.301697 8.885677 6.006791 17 C 6.097381 8.073796 2.308074 7.753217 7.414486 18 C 5.302295 7.401662 1.381215 6.860055 6.610112 19 C 8.297637 10.464286 6.488058 1.157923 9.187791 20 C 5.691047 7.916403 2.466482 5.385898 6.925259 21 C 6.608403 8.853005 3.731769 4.830890 7.807060 22 C 7.329973 9.584217 4.877059 3.508247 8.427494 23 C 7.240739 9.463033 5.082480 2.596094 8.245809 24 C 6.413328 8.591824 4.250745 3.508571 7.413442 25 C 5.582564 7.775989 2.869328 4.832122 6.708527 26 C 3.968311 4.256369 4.434246 11.372217 4.565969 27 C 4.311129 4.309568 5.216736 11.585272 4.639792 28 C 5.375120 4.839158 6.565204 12.913999 5.453557 29 C 6.067561 5.298171 7.223702 13.977681 6.132613 30 C 5.829439 5.251072 6.683908 13.809470 6.076242 31 C 4.847107 4.747989 5.348181 12.569042 5.340842 32 H 2.099620 2.152030 6.400568 9.769161 1.080735 33 H 3.229964 2.150778 6.133732 12.302824 3.150000 34 H 3.214244 4.975289 1.978813 8.181438 4.336960 35 H 5.108549 6.101514 3.321218 10.943660 6.142900 36 H 6.973719 8.972733 3.350893 7.706276 8.279846 37 H 6.978667 9.172672 4.068939 5.637102 8.201988 38 H 8.164154 10.401695 5.836390 3.487564 9.233972 39 H 6.664988 8.738183 4.893309 3.488211 7.544266 40 H 5.159559 7.245832 2.520736 5.647925 6.255986 41 H 4.110616 4.391347 4.985263 10.809141 4.449008 42 H 7.004082 6.004897 8.298799 14.987984 6.940478 43 H 6.626216 5.929048 7.431469 14.701853 6.849617 44 H 3.264195 3.971170 4.035058 10.905904 4.128818 45 H 2.521362 4.196575 2.733536 9.136786 3.756063 46 H 5.583213 6.871280 2.968464 9.613169 6.584476 47 H 6.623728 7.853547 3.464622 10.531472 7.699704 48 H 6.029654 6.830777 4.169496 11.308940 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827206 3.914052 2.551035 1.534591 0.000000 16 C 5.435027 2.956852 2.518805 1.506661 2.483360 17 C 7.216257 4.762563 4.810659 3.914175 4.677930 18 C 6.680772 4.355660 4.268651 3.669757 4.344334 19 C 10.414399 8.933236 8.936987 8.922580 9.254984 20 C 7.407985 5.334042 5.287202 4.936576 5.475525 21 C 8.397058 6.366928 6.524201 6.143355 6.765310 22 C 9.283932 7.446817 7.594077 7.342835 7.879656 23 C 9.285093 7.636639 7.628453 7.536991 7.918466 24 C 8.402456 6.804472 6.607909 6.600024 6.859506 25 C 7.418044 5.607343 5.350922 5.237111 5.548853 26 C 3.205107 2.506558 1.523982 2.531170 3.006519 27 C 3.592658 3.568735 2.536958 3.623769 3.675462 28 C 4.221041 4.698753 3.806972 4.768907 4.683882 29 C 4.521338 5.054381 4.348103 5.121335 5.137511 30 C 4.214363 4.367899 3.843128 4.414494 4.679955 31 C 3.558720 3.090518 2.553832 3.112251 3.643576 32 H 3.132447 4.460836 5.181553 6.618661 7.568242 33 H 1.081515 2.856902 3.537611 4.810536 5.839975 34 H 4.348336 2.645108 1.931030 2.509853 3.072158 35 H 4.877059 2.762448 2.165317 1.092984 2.159909 36 H 8.138785 5.719140 5.868619 4.950110 5.679099 37 H 8.632416 6.514095 6.807156 6.304158 7.042582 38 H 10.122807 8.306487 8.554161 8.274270 8.860747 39 H 8.657407 7.269012 6.957121 7.080300 7.202192 40 H 6.864747 5.126935 4.639040 4.612796 4.771685 41 H 3.905891 3.820642 2.739645 3.875090 3.819100 42 H 5.344979 6.099398 5.431038 6.173129 6.106603 43 H 4.867583 5.044415 4.688193 5.085132 5.397149 44 H 2.736171 1.091211 2.188949 2.810631 4.234437 45 H 3.312052 1.091443 2.178594 2.765428 4.188948 46 H 6.001214 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092018 48 H 5.788066 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400441 26 C 3.861023 6.236336 5.758851 10.319754 6.777579 27 C 4.886777 7.252652 6.585550 10.596702 7.417953 28 C 6.136827 8.537852 7.935594 11.944010 8.799313 29 C 6.574815 8.974326 8.560677 12.968176 9.573899 30 C 5.854473 8.179287 7.946962 12.750443 9.092525 31 C 4.506561 6.813919 6.585651 11.490639 7.752124 32 H 6.802506 8.040132 7.144449 9.017885 7.252913 33 H 5.688169 7.593794 7.199246 11.311194 8.077980 34 H 2.489648 4.245328 3.229472 7.127377 3.830099 35 H 2.120816 4.259074 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734929 2.724660 4.588577 2.160808 38 H 6.861879 5.068456 4.649429 2.673530 3.405619 39 H 6.185299 5.879596 4.636445 2.673578 3.405806 40 H 3.776263 4.027363 2.685752 4.597609 2.150682 41 H 4.924991 7.180646 6.337446 9.864258 6.984475 42 H 7.639957 10.041070 9.638793 13.993277 10.647320 43 H 6.488254 8.719923 8.630992 13.624768 9.850625 44 H 3.343058 5.069800 4.941495 9.816856 6.063094 45 H 2.571583 3.923281 3.505732 8.053037 4.429414 46 H 2.756874 4.791220 4.174158 8.553988 5.068679 47 H 2.695100 4.494751 4.395885 9.426978 5.581273 48 H 3.437675 5.711753 5.399202 10.229388 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038286 9.086710 9.048658 7.955561 6.740586 27 C 8.739240 9.657339 9.422904 8.216282 7.123878 28 C 10.121147 11.043232 10.791148 9.566190 8.494252 29 C 10.854860 11.876019 11.752675 10.586027 9.433958 30 C 10.305430 11.423968 11.461914 10.391417 9.153717 31 C 8.942456 10.082137 10.175737 9.154187 7.887198 32 H 8.052801 8.508244 8.217770 7.430279 6.913452 33 H 9.089785 10.064349 10.129076 9.234538 8.167989 34 H 5.155274 6.041790 5.873079 4.756908 3.574062 35 H 6.798174 8.069726 8.394618 7.545775 6.169707 36 H 2.924867 4.245394 5.261166 5.279940 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327012 9.130447 8.762339 7.500639 6.509487 42 H 11.934164 12.945728 12.796271 11.610254 10.478407 43 H 11.013349 12.183940 12.307596 11.286235 10.016519 44 H 7.009631 8.170402 8.489831 7.732978 6.498136 45 H 5.364682 6.456038 6.741620 6.029197 4.846698 46 H 6.425481 7.411152 7.280450 6.125360 4.893957 47 H 6.780649 7.934304 8.075984 7.110782 5.798525 48 H 7.825729 8.926578 8.916004 7.805426 6.523591 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533730 5.463813 6.245566 7.015991 7.070934 33 H 3.044606 3.538530 3.906558 3.883822 3.429589 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287386 8.326638 9.605390 10.008480 9.166965 37 H 8.326562 9.166304 10.530259 11.147875 10.474729 38 H 10.060621 10.676260 12.062382 12.863770 12.365107 39 H 8.192224 8.270727 9.572518 10.686788 10.632454 40 H 5.931142 6.198631 7.549479 8.541132 8.353972 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969034 4.034866 45 H 3.457243 4.471193 5.688339 6.113746 5.417498 46 H 3.347508 3.694317 4.800467 5.516770 5.290119 47 H 4.007646 4.731058 5.656813 5.990288 5.435598 48 H 2.667872 3.178208 3.938817 4.281184 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965703 4.924721 0.000000 35 H 2.796606 7.125242 4.720581 3.515376 0.000000 36 H 7.805696 8.861273 8.518287 5.286002 5.201889 37 H 9.093200 8.517740 9.254878 5.684282 6.805400 38 H 11.009674 9.276718 10.904642 7.065816 8.938824 39 H 9.467875 7.465719 9.520424 5.037462 8.088557 40 H 7.143733 6.519485 7.581069 2.783342 5.628344 41 H 3.371838 5.125050 4.127355 3.185703 4.516307 42 H 3.388287 7.774450 4.645835 6.937067 6.028438 43 H 2.134542 7.864238 3.942674 6.556791 4.534057 44 H 2.799573 5.165051 2.694559 3.631030 2.580168 45 H 4.099089 4.604305 3.798733 2.525952 3.094545 46 H 4.288570 7.319561 6.176968 2.624364 3.062927 47 H 4.442128 8.545727 6.759402 3.894341 2.514833 48 H 3.111811 7.776613 5.647057 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709169 2.464214 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753620 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866758 10.172352 7.450358 5.536716 42 H 11.070690 12.230961 13.937818 11.672015 9.566257 43 H 9.655706 11.096936 13.091856 11.581532 9.261085 44 H 5.955850 7.009054 8.972989 8.261412 6.070466 45 H 4.829032 5.474441 7.277471 6.600994 4.538277 46 H 5.804406 6.861106 8.438376 6.353498 4.009315 47 H 5.388510 6.968956 8.867611 7.527547 5.133034 48 H 6.710702 8.105498 9.918292 8.070951 5.680754 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966339 4.506570 0.000000 45 H 4.552397 7.169163 6.066640 1.778082 0.000000 46 H 3.522803 6.479795 6.126913 4.755449 4.377547 47 H 4.896045 6.910790 6.020250 4.915511 4.848513 48 H 3.518271 5.183750 4.622196 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935859951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000002 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2272 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2039 996. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000087 -0.000002929 -0.000001175 2 9 -0.000001017 -0.000001315 -0.000000303 3 9 0.000000974 0.000002921 0.000000966 4 8 0.000000479 0.000000902 0.000000203 5 7 -0.000002113 0.000000752 0.000000866 6 7 -0.000001963 0.000001344 0.000001278 7 7 -0.000003167 0.000002262 0.000001904 8 7 0.000000718 -0.000000987 -0.000000608 9 7 0.000001328 0.000001210 0.000000200 10 6 -0.000002545 0.000002165 0.000001462 11 6 -0.000002398 0.000001300 0.000001097 12 6 -0.000001330 -0.000000210 0.000000249 13 6 -0.000000108 -0.000000208 0.000000191 14 6 0.000000585 -0.000001024 -0.000000611 15 6 0.000001768 -0.000000939 -0.000000930 16 6 0.000000297 -0.000001497 -0.000000760 17 6 0.000000152 -0.000002599 -0.000001176 18 6 0.000000361 -0.000001505 -0.000000701 19 6 0.000000911 0.000000906 -0.000000224 20 6 0.000000568 -0.000000905 -0.000000550 21 6 0.000000192 -0.000001460 -0.000000542 22 6 0.000000387 -0.000000869 -0.000000511 23 6 0.000001114 0.000000109 -0.000000105 24 6 0.000001327 0.000000711 -0.000000039 25 6 0.000001379 0.000000089 -0.000000290 26 6 0.000000026 0.000000391 0.000000148 27 6 0.000000549 0.000001445 0.000000457 28 6 0.000000613 0.000001875 0.000000481 29 6 0.000000041 0.000001195 0.000000544 30 6 -0.000000408 0.000000104 0.000000147 31 6 -0.000000568 -0.000000179 -0.000000092 32 1 -0.000002817 0.000002911 0.000002030 33 1 -0.000002593 0.000000856 0.000001143 34 1 0.000000472 0.000000572 0.000000079 35 1 0.000000134 -0.000001765 -0.000000744 36 1 0.000000038 -0.000003302 -0.000001390 37 1 -0.000000262 -0.000002272 -0.000000857 38 1 0.000000022 -0.000001268 -0.000000551 39 1 0.000001824 0.000001558 0.000000109 40 1 0.000001534 0.000000546 -0.000000212 41 1 0.000000867 0.000002022 0.000000633 42 1 0.000000143 0.000001515 0.000000600 43 1 -0.000000809 -0.000000460 0.000000060 44 1 -0.000001870 -0.000000937 0.000000202 45 1 -0.000001513 -0.000000597 0.000000196 46 1 0.000002305 -0.000000199 -0.000000712 47 1 0.000002329 -0.000001617 -0.000001327 48 1 0.000001961 -0.000000620 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000079 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 24 65 DE= -4.14D-11 DEPred=-8.26D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00147 0.00264 0.00349 0.00439 Eigenvalues --- 0.00733 0.00945 0.01028 0.01468 0.01650 Eigenvalues --- 0.01744 0.01806 0.01915 0.02017 0.02103 Eigenvalues --- 0.02148 0.02156 0.02176 0.02194 0.02199 Eigenvalues --- 0.02208 0.02211 0.02227 0.02234 0.02246 Eigenvalues --- 0.02267 0.02269 0.02287 0.02371 0.02481 Eigenvalues --- 0.02504 0.02800 0.02964 0.03619 0.04539 Eigenvalues --- 0.04837 0.05024 0.05186 0.05442 0.05562 Eigenvalues --- 0.05664 0.05969 0.06738 0.06950 0.07797 Eigenvalues --- 0.08496 0.08727 0.08884 0.09476 0.12718 Eigenvalues --- 0.14079 0.15553 0.15817 0.15947 0.15974 Eigenvalues --- 0.15991 0.15997 0.16000 0.16005 0.16012 Eigenvalues --- 0.16034 0.16051 0.16394 0.17731 0.17985 Eigenvalues --- 0.19052 0.19923 0.21829 0.22006 0.22051 Eigenvalues --- 0.22772 0.22962 0.23170 0.23601 0.23871 Eigenvalues --- 0.24472 0.24646 0.24849 0.24967 0.25150 Eigenvalues --- 0.25177 0.25495 0.25922 0.26459 0.27865 Eigenvalues --- 0.29350 0.30220 0.30316 0.31140 0.32406 Eigenvalues --- 0.33303 0.33988 0.34534 0.34569 0.34631 Eigenvalues --- 0.34698 0.34969 0.35091 0.35434 0.35485 Eigenvalues --- 0.35504 0.35541 0.35555 0.35627 0.35658 Eigenvalues --- 0.35861 0.35986 0.36177 0.37158 0.38690 Eigenvalues --- 0.39209 0.39462 0.40651 0.42496 0.42570 Eigenvalues --- 0.43581 0.44205 0.45634 0.45836 0.46609 Eigenvalues --- 0.46945 0.47084 0.47230 0.47651 0.48008 Eigenvalues --- 0.48457 0.49358 0.50231 0.52093 0.53307 Eigenvalues --- 0.53583 0.54256 0.54875 0.56259 0.60401 Eigenvalues --- 0.64988 0.68400 1.30345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.22596468D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31804 0.68196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 0.00000 -0.00000 1.91762 A34 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 0.00000 -0.00000 2.07962 A54 2.08637 0.00000 -0.00000 0.00000 -0.00000 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-0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.278437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947376 6.664811 2 9 0 -2.011676 10.803060 2.889770 3 9 0 2.350261 9.529788 -0.057532 4 8 0 1.107038 8.410684 4.442008 5 7 0 1.134218 11.170553 5.057571 6 7 0 2.182600 10.901243 5.861181 7 7 0 2.702030 12.555248 4.412906 8 7 0 -0.483031 7.355935 6.490639 9 7 0 3.712640 4.225128 12.039507 10 6 0 3.095517 11.755727 5.439653 11 6 0 1.462518 12.152729 4.199084 12 6 0 -0.086747 10.392889 5.137869 13 6 0 -0.045005 9.172785 4.182604 14 6 0 -1.330218 8.307873 4.366040 15 6 0 -1.303485 7.079286 3.446896 16 6 0 -1.463207 7.860766 5.798673 17 6 0 -2.194704 7.255906 8.035753 18 6 0 -0.875987 7.013152 7.769639 19 6 0 2.938064 4.698413 11.320605 20 6 0 0.107487 6.424502 8.696825 21 6 0 -0.142960 6.372183 10.074307 22 6 0 0.779627 5.804017 10.938442 23 6 0 1.975768 5.285876 10.427740 24 6 0 2.242384 5.340257 9.055398 25 6 0 1.310167 5.907512 8.199311 26 6 0 0.060983 9.664508 2.744028 27 6 0 1.175197 9.353319 1.965698 28 6 0 1.265689 9.842709 0.671717 29 6 0 0.286425 10.641207 0.103402 30 6 0 -0.830065 10.957706 0.870901 31 6 0 -0.920386 10.467517 2.162841 32 1 0 4.075868 11.808448 5.891449 33 1 0 0.775043 12.536851 3.457800 34 1 0 0.974047 7.975491 5.303718 35 1 0 -2.195505 8.928123 4.118689 36 1 0 -2.751221 7.051381 8.938301 37 1 0 -1.057030 6.792815 10.479333 38 1 0 0.584449 5.766644 12.004084 39 1 0 3.171366 4.937449 8.667973 40 1 0 1.505794 5.947133 7.134042 41 1 0 1.965569 8.736565 2.373471 42 1 0 0.399760 11.002894 -0.911418 43 1 0 -1.629388 11.578493 0.483759 44 1 0 -0.934977 11.038155 4.903607 45 1 0 -0.171369 10.052834 6.171527 46 1 0 -0.415518 6.478915 3.655500 47 1 0 -2.191317 6.465048 3.611118 48 1 0 -1.283021 7.385918 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828144 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660595 4.226025 4.800402 0.000000 5 N 5.455246 3.838106 5.507735 2.827814 0.000000 6 N 5.987394 5.141096 6.077842 3.061661 1.348118 7 N 7.641774 5.254439 5.409433 4.440975 2.188837 8 N 2.555513 5.213989 7.458668 2.799591 4.384118 9 N 9.343840 12.639409 13.279075 9.057043 10.180109 10 C 7.260221 5.787305 5.977396 4.017295 2.082093 11 C 6.584108 3.950435 5.078060 3.766733 1.345158 12 C 4.072496 2.987899 5.803115 2.416295 1.449815 13 C 4.022187 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723268 3.831242 5.624574 2.928052 5.027438 16 C 1.734138 4.173683 7.184936 2.957890 4.272065 17 C 1.716966 6.252755 9.556595 5.014979 5.939339 18 C 2.539539 6.282221 8.832142 4.118084 5.355391 19 C 8.188733 11.525867 12.375366 8.027995 9.185208 20 C 3.984525 7.575256 9.555710 4.800780 6.068224 21 C 4.696682 8.645366 10.901412 6.118887 7.058554 22 C 6.071701 9.877394 11.715788 7.007536 7.969321 23 C 6.755381 10.156772 11.317772 6.807944 8.011014 24 C 6.293532 9.271149 10.030419 5.656845 7.155627 25 C 4.977563 7.949355 9.076240 4.519343 6.131973 26 C 5.240789 2.369273 3.620454 2.355725 2.961838 27 C 6.417433 3.621024 2.346354 2.650531 3.586600 28 C 7.575732 4.072242 1.343883 4.036205 4.584339 29 C 7.801790 3.615427 2.349590 4.946933 5.053984 30 C 6.868851 2.344345 3.607688 4.795049 4.629461 31 C 5.548993 1.353488 4.062822 3.679077 3.618717 32 H 8.065505 6.861420 6.600029 4.739159 3.123391 33 H 6.732129 3.330840 4.886850 4.254896 2.134255 34 H 4.165828 4.768316 5.749157 0.974487 3.208530 35 H 2.834384 2.249315 6.202162 3.358433 4.122747 36 H 2.452842 7.155889 10.634502 6.078694 6.864713 37 H 4.417750 8.636833 11.407287 6.614378 7.304907 38 H 6.771130 10.732012 12.757819 8.028017 8.818080 39 H 7.120633 9.729180 9.894354 5.846674 7.485757 40 H 4.918510 7.346187 8.078817 3.670850 5.633287 41 H 6.582532 4.511701 2.585917 2.263210 3.717504 42 H 8.834249 4.505995 2.589134 5.989905 6.016342 43 H 7.291713 2.556625 4.508636 5.761144 5.359449 44 H 4.094855 2.295667 6.138474 3.359539 2.079135 45 H 3.531257 3.836600 6.740428 2.705960 2.048109 46 H 4.207406 4.672504 5.544724 2.582344 5.136044 47 H 3.481080 4.401245 6.593750 3.918548 5.940806 48 H 4.619227 3.528303 4.881608 3.307196 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480069 6.441618 0.000000 9 N 9.224058 11.339192 7.628600 0.000000 10 C 1.319563 1.359513 5.767907 10.032389 0.000000 11 C 2.201658 1.320655 5.660885 11.374627 2.088853 12 C 2.435475 3.602588 3.348152 10.005460 3.474940 13 C 3.281373 4.363518 2.969822 10.016493 4.256130 14 C 4.615290 5.856741 2.477465 10.048946 5.712047 15 C 5.708670 6.852991 3.164499 10.350879 6.722455 16 C 4.747664 6.427107 1.301697 8.885677 6.006795 17 C 6.097379 8.073788 2.308074 7.753216 7.414483 18 C 5.302303 7.401668 1.381215 6.860055 6.610121 19 C 8.297659 10.464314 6.488057 1.157923 9.187821 20 C 5.691061 7.916417 2.466482 5.385898 6.925276 21 C 6.608408 8.853007 3.731769 4.830890 7.807068 22 C 7.329981 9.584225 4.877059 3.508247 8.427507 23 C 7.240759 9.463057 5.082480 2.596094 8.245837 24 C 6.413358 8.591862 4.250745 3.508571 7.413481 25 C 5.582593 7.776023 2.869329 4.832121 6.708562 26 C 3.968301 4.256367 4.434247 11.372219 4.565960 27 C 4.311115 4.309570 5.216738 11.585274 4.639781 28 C 5.375105 4.839156 6.565205 12.914001 5.453542 29 C 6.067546 5.298163 7.223703 13.977683 6.132596 30 C 5.829427 5.251060 6.683909 13.809472 6.076226 31 C 4.847097 4.747979 5.348182 12.569044 5.340830 32 H 2.099620 2.152030 6.400583 9.769201 1.080735 33 H 3.229964 2.150778 6.133739 12.302842 3.150000 34 H 3.214248 4.975304 1.978815 8.181440 4.336969 35 H 5.108550 6.101511 3.321218 10.943660 6.142899 36 H 6.973715 8.972720 3.350894 7.706276 8.279841 37 H 6.978662 9.172661 4.068939 5.637101 8.201983 38 H 8.164157 10.401696 5.836389 3.487564 9.233977 39 H 6.665027 8.738234 4.893309 3.488211 7.544317 40 H 5.159598 7.245878 2.520737 5.647925 6.256033 41 H 4.110603 4.391356 4.985264 10.809143 4.449000 42 H 7.004066 6.004888 8.298800 14.987986 6.940459 43 H 6.626204 5.929033 7.431470 14.701855 6.849601 44 H 3.264196 3.971168 4.035055 10.905904 4.128818 45 H 2.521365 4.196575 2.733538 9.136786 3.756066 46 H 5.583210 6.871287 2.968457 9.613158 6.584476 47 H 6.623727 7.853549 3.464616 10.531462 7.699704 48 H 6.029648 6.830778 4.169492 11.308932 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956849 2.518804 1.506661 2.483361 17 C 7.216244 4.762550 4.810654 3.914175 4.677935 18 C 6.680772 4.355655 4.268649 3.669756 4.344333 19 C 10.414419 8.933239 8.936989 8.922578 9.254976 20 C 7.407993 5.334041 5.287202 4.936575 5.475522 21 C 8.397055 6.366920 6.524197 6.143354 6.765309 22 C 9.283934 7.446811 7.594074 7.342834 7.879653 23 C 9.285109 7.636641 7.628454 7.536990 7.918460 24 C 8.402485 6.804482 6.607915 6.600023 6.859497 25 C 7.418070 5.607352 5.350928 5.237111 5.548845 26 C 3.205111 2.506558 1.523983 2.531170 3.006521 27 C 3.592668 3.568736 2.536958 3.623769 3.675464 28 C 4.221049 4.698754 3.806972 4.768907 4.683885 29 C 4.521340 5.054382 4.348103 5.121335 5.137514 30 C 4.214359 4.367900 3.843128 4.414494 4.679959 31 C 3.558716 3.090520 2.553833 3.112251 3.643579 32 H 3.132447 4.460836 5.181550 6.618661 7.568240 33 H 1.081515 2.856902 3.537620 4.810538 5.839984 34 H 4.348349 2.645110 1.931030 2.509852 3.072153 35 H 4.877056 2.762449 2.165317 1.092984 2.159909 36 H 8.138767 5.719124 5.868613 4.950110 5.679106 37 H 8.632400 6.514079 6.807148 6.304156 7.042584 38 H 10.122802 8.306477 8.554155 8.274269 8.860745 39 H 8.657448 7.269028 6.957130 7.080300 7.202181 40 H 6.864785 5.126953 4.639052 4.612797 4.771673 41 H 3.905906 3.820642 2.739645 3.875090 3.819100 42 H 5.344980 6.099399 5.431038 6.173129 6.106606 43 H 4.867574 5.044416 4.688193 5.085132 5.397153 44 H 2.736168 1.091211 2.188950 2.810628 4.234436 45 H 3.312050 1.091443 2.178593 2.765430 4.188948 46 H 6.001222 4.198178 2.769848 2.164863 1.091992 47 H 6.785715 4.710426 3.502155 2.169655 1.092017 48 H 5.788072 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939345 3.765103 2.455015 2.421146 25 C 4.155702 3.758860 2.487233 3.722156 1.400441 26 C 3.861022 6.236332 5.758850 10.319755 6.777579 27 C 4.886777 7.252650 6.585549 10.596703 7.417953 28 C 6.136827 8.537850 7.935594 11.944012 8.799313 29 C 6.574814 8.974322 8.560676 12.968178 9.573899 30 C 5.854472 8.179283 7.946961 12.750445 9.092525 31 C 4.506560 6.813914 6.585649 11.490641 7.752124 32 H 6.802511 8.040134 7.144462 9.017922 7.252934 33 H 5.688165 7.593776 7.199243 11.311210 8.077984 34 H 2.489649 4.245327 3.229472 7.127379 3.830100 35 H 2.120816 4.259073 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734929 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673530 3.405619 39 H 6.185299 5.879596 4.636445 2.673578 3.405806 40 H 3.776264 4.027363 2.685752 4.597609 2.150682 41 H 4.924991 7.180645 6.337446 9.864260 6.984476 42 H 7.639957 10.041067 9.638792 13.993279 10.647320 43 H 6.488253 8.719917 8.630990 13.624770 9.850625 44 H 3.343048 5.069779 4.941484 9.816855 6.063087 45 H 2.571581 3.923268 3.505725 8.053037 4.429411 46 H 2.756874 4.791225 4.174156 8.553978 5.068674 47 H 2.695101 4.494760 4.395885 9.426969 5.581269 48 H 3.437675 5.711758 5.399201 10.229380 6.521037 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086707 9.048660 7.955567 6.740592 27 C 8.739236 9.657336 9.422906 8.216288 7.123884 28 C 10.121143 11.043229 10.791150 9.566196 8.494258 29 C 10.854856 11.876016 11.752677 10.586033 9.433963 30 C 10.305427 11.423965 11.461916 10.391422 9.153722 31 C 8.942452 10.082135 10.175739 9.154193 7.887203 32 H 8.052813 8.508263 8.217804 7.430325 6.913492 33 H 9.089777 10.064347 10.129089 9.234564 8.168012 34 H 5.155272 6.041789 5.873080 4.756915 3.574069 35 H 6.798174 8.069726 8.394618 7.545776 6.169708 36 H 2.924868 4.245394 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327009 9.130445 8.762340 7.500645 6.509494 42 H 11.934161 12.945725 12.796273 11.610260 10.478413 43 H 11.013345 12.183937 12.307597 11.286240 10.016524 44 H 7.009617 8.170392 8.489829 7.732983 6.498141 45 H 5.364671 6.456029 6.741620 6.029204 4.846705 46 H 6.425478 7.411147 7.280441 6.125348 4.893946 47 H 6.780650 7.934302 8.075976 7.110770 5.798513 48 H 7.825727 8.926574 8.915997 7.805417 6.523583 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533718 5.463796 6.245545 7.015969 7.070915 33 H 3.044620 3.538555 3.906583 3.883839 3.429594 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022162 4.969702 5.021669 4.065926 36 H 7.287382 8.326636 9.605388 10.008476 9.166960 37 H 8.326555 9.166297 10.530252 11.147868 10.474722 38 H 10.060616 10.676255 12.062377 12.863765 12.365102 39 H 8.192234 8.270737 9.572528 10.686797 10.632463 40 H 5.931153 6.198643 7.549490 8.541142 8.353982 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746384 3.990340 4.917409 4.969040 4.034872 45 H 3.457243 4.471192 5.688338 6.113747 5.417500 46 H 3.347512 3.694320 4.800471 5.516774 5.290123 47 H 4.007647 4.731059 5.656815 5.990290 5.435601 48 H 2.667874 3.178208 3.938818 4.281187 3.911147 31 32 33 34 35 31 C 0.000000 32 H 6.376768 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434431 4.965711 4.924736 0.000000 35 H 2.796605 7.125242 4.720577 3.515375 0.000000 36 H 7.805690 8.861272 8.518263 5.286000 5.201888 37 H 9.093192 8.517741 9.254857 5.684276 6.805400 38 H 11.009669 9.276730 10.904633 7.065812 8.938823 39 H 9.467884 7.465778 9.520462 5.037472 8.088558 40 H 7.143743 6.519535 7.581104 2.783357 5.628345 41 H 3.371838 5.125036 4.127384 3.185702 4.516305 42 H 3.388287 7.774425 4.645851 6.937066 6.028437 43 H 2.134542 7.864219 3.942671 6.556791 4.534056 44 H 2.799578 5.165052 2.694553 3.631030 2.580166 45 H 4.099091 4.604308 3.798730 2.525950 3.094550 46 H 4.288574 7.319558 6.176982 2.624358 3.062927 47 H 4.442130 8.545726 6.759407 3.894337 2.514833 48 H 3.111815 7.776606 5.647068 3.725715 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709170 2.464213 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866751 10.172347 7.450369 5.536729 42 H 11.070686 12.230953 13.937813 11.672025 9.566267 43 H 9.655699 11.096928 13.091851 11.581540 9.261094 44 H 5.955826 7.009032 8.972974 8.261424 6.070479 45 H 4.829016 5.474424 7.277459 6.601006 4.538292 46 H 5.804413 6.861106 8.438373 6.353483 4.009300 47 H 5.388521 6.968962 8.867612 7.527530 5.133017 48 H 6.710709 8.105499 9.918290 8.070940 5.680743 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966346 4.506576 0.000000 45 H 4.552394 7.169164 6.066643 1.778082 0.000000 46 H 3.522805 6.479799 6.126918 4.755447 4.377545 47 H 4.896045 6.910792 6.020254 4.915508 4.848514 48 H 3.518270 5.183753 4.622201 4.442343 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722500 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935601187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000003 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3057 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3103 1642. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000002971 -0.000001260 2 9 -0.000000969 -0.000001321 -0.000000281 3 9 0.000001063 0.000002900 0.000000885 4 8 0.000000445 0.000000846 0.000000247 5 7 -0.000001981 0.000000727 0.000000997 6 7 -0.000002142 0.000001455 0.000001053 7 7 -0.000002792 0.000002176 0.000001741 8 7 0.000000557 -0.000000826 -0.000000528 9 7 0.000001270 0.000001254 0.000000140 10 6 -0.000002644 0.000002262 0.000001716 11 6 -0.000002633 0.000001078 0.000001201 12 6 -0.000001342 -0.000000216 0.000000298 13 6 -0.000000142 0.000000018 -0.000000024 14 6 0.000000547 -0.000001057 -0.000000612 15 6 0.000001833 -0.000000862 -0.000000871 16 6 0.000000497 -0.000001622 -0.000000718 17 6 0.000000126 -0.000002675 -0.000001125 18 6 0.000000504 -0.000001513 -0.000000826 19 6 0.000001137 0.000000767 -0.000000007 20 6 0.000000617 -0.000000934 -0.000000547 21 6 0.000000177 -0.000001468 -0.000000635 22 6 0.000000377 -0.000000921 -0.000000494 23 6 0.000000987 0.000000181 -0.000000184 24 6 0.000001377 0.000000747 -0.000000049 25 6 0.000001216 0.000000182 -0.000000293 26 6 0.000000004 0.000000419 0.000000130 27 6 0.000000467 0.000001488 0.000000501 28 6 0.000000520 0.000001847 0.000000662 29 6 0.000000092 0.000001202 0.000000437 30 6 -0.000000451 0.000000108 0.000000197 31 6 -0.000000457 -0.000000287 0.000000066 32 1 -0.000002816 0.000002954 0.000002011 33 1 -0.000002600 0.000000839 0.000001028 34 1 0.000000513 0.000000557 0.000000094 35 1 0.000000126 -0.000001753 -0.000000760 36 1 0.000000025 -0.000003319 -0.000001371 37 1 -0.000000295 -0.000002304 -0.000000871 38 1 0.000000024 -0.000001320 -0.000000549 39 1 0.000001850 0.000001598 0.000000128 40 1 0.000001538 0.000000591 -0.000000195 41 1 0.000000863 0.000002037 0.000000588 42 1 0.000000127 0.000001519 0.000000586 43 1 -0.000000811 -0.000000448 0.000000036 44 1 -0.000001865 -0.000000911 0.000000141 45 1 -0.000001493 -0.000000573 0.000000174 46 1 0.000002276 -0.000000199 -0.000000722 47 1 0.000002297 -0.000001634 -0.000001325 48 1 0.000001958 -0.000000615 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000046 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 66 DE= 8.64D-12 DEPred=-2.28D-11 R=-3.79D-01 Trust test=-3.79D-01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00191 0.00263 0.00400 0.00652 Eigenvalues --- 0.00722 0.00914 0.01066 0.01551 0.01649 Eigenvalues --- 0.01752 0.01807 0.01909 0.02017 0.02102 Eigenvalues --- 0.02148 0.02155 0.02174 0.02195 0.02198 Eigenvalues --- 0.02208 0.02211 0.02227 0.02234 0.02248 Eigenvalues --- 0.02267 0.02270 0.02287 0.02374 0.02484 Eigenvalues --- 0.02516 0.02867 0.02959 0.03635 0.04539 Eigenvalues --- 0.04876 0.05128 0.05175 0.05493 0.05572 Eigenvalues --- 0.05667 0.06016 0.06719 0.06947 0.07899 Eigenvalues --- 0.08445 0.08591 0.08919 0.09493 0.12747 Eigenvalues --- 0.14471 0.15544 0.15824 0.15954 0.15973 Eigenvalues --- 0.15992 0.15998 0.16001 0.16007 0.16013 Eigenvalues --- 0.16037 0.16058 0.16413 0.17773 0.18002 Eigenvalues --- 0.19150 0.20127 0.21909 0.21993 0.22052 Eigenvalues --- 0.22804 0.22951 0.23238 0.23645 0.23882 Eigenvalues --- 0.24380 0.24644 0.24835 0.24981 0.25120 Eigenvalues --- 0.25201 0.25530 0.25889 0.26278 0.27776 Eigenvalues --- 0.29340 0.30295 0.30398 0.31135 0.32432 Eigenvalues --- 0.33311 0.34029 0.34333 0.34571 0.34589 Eigenvalues --- 0.34695 0.34891 0.35061 0.35437 0.35483 Eigenvalues --- 0.35502 0.35542 0.35556 0.35627 0.35652 Eigenvalues --- 0.35862 0.35988 0.36190 0.36942 0.38608 Eigenvalues --- 0.39144 0.39566 0.40590 0.42447 0.42571 Eigenvalues --- 0.43303 0.44190 0.45723 0.45833 0.46607 Eigenvalues --- 0.46825 0.46991 0.47240 0.47659 0.48041 Eigenvalues --- 0.48484 0.49422 0.50231 0.52315 0.53027 Eigenvalues --- 0.53509 0.54254 0.54816 0.56230 0.60387 Eigenvalues --- 0.64993 0.68285 1.30445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.39821658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76189 0.23811 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.882073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947359 6.664805 2 9 0 -2.011674 10.803065 2.889775 3 9 0 2.350254 9.529786 -0.057537 4 8 0 1.107035 8.410676 4.442003 5 7 0 1.134226 11.170544 5.057571 6 7 0 2.182608 10.901228 5.861179 7 7 0 2.702043 12.555235 4.412909 8 7 0 -0.483033 7.355937 6.490640 9 7 0 3.712647 4.225153 12.039514 10 6 0 3.095528 11.755711 5.439654 11 6 0 1.462530 12.152721 4.199087 12 6 0 -0.086742 10.392885 5.137869 13 6 0 -0.045006 9.172783 4.182602 14 6 0 -1.330222 8.307875 4.366040 15 6 0 -1.303497 7.079290 3.446892 16 6 0 -1.463209 7.860763 5.798672 17 6 0 -2.194709 7.255890 8.035747 18 6 0 -0.875990 7.013148 7.769637 19 6 0 2.938070 4.698433 11.320610 20 6 0 0.107486 6.424503 8.696824 21 6 0 -0.142969 6.372169 10.074305 22 6 0 0.779620 5.804009 10.938441 23 6 0 1.975771 5.285889 10.427743 24 6 0 2.242396 5.340285 9.055404 25 6 0 1.310176 5.907534 8.199315 26 6 0 0.060981 9.664507 2.744028 27 6 0 1.175193 9.353316 1.965695 28 6 0 1.265684 9.842709 0.671715 29 6 0 0.286422 10.641211 0.103403 30 6 0 -0.830065 10.957712 0.870905 31 6 0 -0.920386 10.467520 2.162844 32 1 0 4.075880 11.808426 5.891449 33 1 0 0.775056 12.536847 3.457803 34 1 0 0.974046 7.975487 5.303716 35 1 0 -2.195507 8.928130 4.118693 36 1 0 -2.751229 7.051359 8.938293 37 1 0 -1.057048 6.792785 10.479329 38 1 0 0.584435 5.766625 12.004082 39 1 0 3.171386 4.937493 8.667982 40 1 0 1.505811 5.947166 7.134048 41 1 0 1.965564 8.736559 2.373465 42 1 0 0.399757 11.002900 -0.911416 43 1 0 -1.629388 11.578503 0.483765 44 1 0 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6.252758 9.556597 5.014982 5.939349 18 C 2.539539 6.282221 8.832144 4.118085 5.355391 19 C 8.188734 11.525861 12.375368 8.027994 9.185191 20 C 3.984525 7.575253 9.555712 4.800780 6.068217 21 C 4.696682 8.645367 10.901419 6.118893 7.058559 22 C 6.071701 9.877394 11.715794 7.007541 7.969321 23 C 6.755381 10.156767 11.317774 6.807943 8.011000 24 C 6.293533 9.271141 10.030416 5.656838 7.155601 25 C 4.977564 7.949348 9.076237 4.519334 6.131948 26 C 5.240793 2.369273 3.620454 2.355725 2.961838 27 C 6.417436 3.621024 2.346354 2.650531 3.586599 28 C 7.575734 4.072242 1.343883 4.036205 4.584338 29 C 7.801793 3.615427 2.349590 4.946933 5.053984 30 C 6.868855 2.344345 3.607687 4.795049 4.629461 31 C 5.548998 1.353488 4.062822 3.679077 3.618718 32 H 8.065518 6.861421 6.600032 4.739160 3.123391 33 H 6.732144 3.330843 4.886848 4.254897 2.134255 34 H 4.165832 4.768315 5.749158 0.974487 3.208525 35 H 2.834384 2.249315 6.202163 3.358433 4.122746 36 H 2.452842 7.155893 10.634504 6.078698 6.864724 37 H 4.417749 8.636838 11.407297 6.614388 7.304924 38 H 6.771129 10.732013 12.757827 8.028024 8.818085 39 H 7.120634 9.729169 9.894347 5.846661 7.485720 40 H 4.918512 7.346176 8.078808 3.670833 5.633250 41 H 6.582534 4.511701 2.585917 2.263210 3.717503 42 H 8.834251 4.505995 2.589134 5.989905 6.016341 43 H 7.291717 2.556625 4.508636 5.761144 5.359449 44 H 4.094873 2.295666 6.138471 3.359540 2.079135 45 H 3.531272 3.836598 6.740428 2.705962 2.048109 46 H 4.207398 4.672501 5.544724 2.582346 5.136045 47 H 3.481065 4.401241 6.593752 3.918549 5.940806 48 H 4.619218 3.528299 4.881610 3.307197 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480061 6.441612 0.000000 9 N 9.224035 11.339166 7.628601 0.000000 10 C 1.319563 1.359513 5.767900 10.032362 0.000000 11 C 2.201658 1.320655 5.660880 11.374606 2.088853 12 C 2.435475 3.602588 3.348147 10.005448 3.474940 13 C 3.281373 4.363519 2.969820 10.016489 4.256131 14 C 4.615289 5.856742 2.477466 10.048948 5.712047 15 C 5.708670 6.852992 3.164506 10.350892 6.722457 16 C 4.747664 6.427109 1.301697 8.885677 6.006796 17 C 6.097388 8.073797 2.308074 7.753217 7.414492 18 C 5.302301 7.401667 1.381215 6.860055 6.610119 19 C 8.297637 10.464291 6.488058 1.157923 9.187797 20 C 5.691052 7.916409 2.466482 5.385898 6.925267 21 C 6.608412 8.853011 3.731769 4.830890 7.807072 22 C 7.329980 9.584223 4.877060 3.508247 8.427505 23 C 7.240741 9.463038 5.082480 2.596094 8.245816 24 C 6.413325 8.591830 4.250745 3.508571 7.413445 25 C 5.582562 7.775995 2.869328 4.832122 6.708530 26 C 3.968301 4.256369 4.434247 11.372216 4.565962 27 C 4.311115 4.309572 5.216738 11.585273 4.639782 28 C 5.375104 4.839158 6.565205 12.914001 5.453544 29 C 6.067547 5.298165 7.223703 13.977682 6.132599 30 C 5.829428 5.251063 6.683908 13.809469 6.076229 31 C 4.847098 4.747982 5.348181 12.569040 5.340832 32 H 2.099620 2.152030 6.400576 9.769170 1.080735 33 H 3.229964 2.150778 6.133735 12.302823 3.150000 34 H 3.214241 4.975299 1.978815 8.181438 4.336963 35 H 5.108548 6.101512 3.321218 10.943659 6.142898 36 H 6.973726 8.972732 3.350893 7.706277 8.279852 37 H 6.978680 9.172679 4.068940 5.637101 8.202002 38 H 8.164163 10.401702 5.836390 3.487564 9.233983 39 H 6.664980 8.738188 4.893309 3.488211 7.544266 40 H 5.159552 7.245836 2.520736 5.647925 6.255986 41 H 4.110602 4.391357 4.985265 10.809144 4.449001 42 H 7.004067 6.004890 8.298800 14.987985 6.940462 43 H 6.626205 5.929036 7.431469 14.701851 6.849603 44 H 3.264197 3.971168 4.035052 10.905893 4.128818 45 H 2.521365 4.196575 2.733532 9.136774 3.756065 46 H 5.583211 6.871289 2.968466 9.613176 6.584478 47 H 6.623727 7.853551 3.464624 10.531479 7.699705 48 H 6.029648 6.830780 4.169498 11.308945 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550137 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827212 3.914052 2.551035 1.534591 0.000000 16 C 5.435028 2.956851 2.518805 1.506662 2.483360 17 C 7.216254 4.762559 4.810658 3.914175 4.677932 18 C 6.680772 4.355656 4.268650 3.669757 4.344337 19 C 10.414400 8.933228 8.936985 8.922580 9.254989 20 C 7.407987 5.334036 5.287201 4.936577 5.475529 21 C 8.397059 6.366924 6.524201 6.143356 6.765313 22 C 9.283933 7.446812 7.594077 7.342836 7.879659 23 C 9.285094 7.636632 7.628452 7.536992 7.918471 24 C 8.402458 6.804464 6.607907 6.600025 6.859512 25 C 7.418046 5.607335 5.350920 5.237112 5.548858 26 C 3.205112 2.506558 1.523983 2.531170 3.006520 27 C 3.592669 3.568735 2.536958 3.623770 3.675464 28 C 4.221049 4.698753 3.806972 4.768908 4.683885 29 C 4.521340 5.054381 4.348103 5.121335 5.137513 30 C 4.214360 4.367899 3.843128 4.414495 4.679957 31 C 3.558718 3.090519 2.553833 3.112251 3.643577 32 H 3.132447 4.460836 5.181551 6.618661 7.568241 33 H 1.081515 2.856902 3.537621 4.810540 5.839985 34 H 4.348345 2.645106 1.931030 2.509855 3.072160 35 H 4.877057 2.762448 2.165316 1.092984 2.159909 36 H 8.138779 5.719135 5.868618 4.950110 5.679101 37 H 8.632417 6.514093 6.807157 6.304159 7.042584 38 H 10.122807 8.306482 8.554160 8.274271 8.860750 39 H 8.657409 7.269003 6.957118 7.080301 7.202198 40 H 6.864750 5.126926 4.639037 4.612797 4.771691 41 H 3.905905 3.820641 2.739645 3.875091 3.819102 42 H 5.344981 6.099398 5.431038 6.173130 6.106606 43 H 4.867576 5.044415 4.688193 5.085132 5.397151 44 H 2.736167 1.091211 2.188949 2.810628 4.234435 45 H 3.312050 1.091443 2.178593 2.765429 4.188949 46 H 6.001224 4.198179 2.769848 2.164863 1.091992 47 H 6.785716 4.710426 3.502155 2.169655 1.092018 48 H 5.788072 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236335 5.758851 10.319753 6.777579 27 C 4.886777 7.252653 6.585551 10.596703 7.417954 28 C 6.136828 8.537852 7.935595 11.944012 8.799314 29 C 6.574815 8.974325 8.560677 12.968177 9.573899 30 C 5.854473 8.179285 7.946962 12.750442 9.092525 31 C 4.506560 6.813917 6.585650 11.490637 7.752123 32 H 6.802511 8.040142 7.144460 9.017894 7.252924 33 H 5.688168 7.593786 7.199244 11.311194 8.077979 34 H 2.489650 4.245330 3.229474 7.127377 3.830100 35 H 2.120816 4.259073 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818100 2.734927 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673530 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776263 4.027365 2.685753 4.597609 2.150682 41 H 4.924992 7.180647 6.337448 9.864261 6.984478 42 H 7.639958 10.041070 9.638793 13.993278 10.647320 43 H 6.488254 8.719920 8.630991 13.624766 9.850624 44 H 3.343052 5.069790 4.941486 9.816844 6.063084 45 H 2.571583 3.923278 3.505727 8.053025 4.429406 46 H 2.756874 4.791222 4.174161 8.553994 5.068683 47 H 2.695101 4.494753 4.395889 9.426985 5.581277 48 H 3.437675 5.711755 5.399204 10.229393 6.521044 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038287 9.086710 9.048658 7.955560 6.740586 27 C 8.739242 9.657341 9.422906 8.216283 7.123879 28 C 10.121149 11.043234 10.791150 9.566191 8.494253 29 C 10.854861 11.876019 11.752676 10.586028 9.433959 30 C 10.305430 11.423967 11.461914 10.391416 9.153717 31 C 8.942455 10.082136 10.175736 9.154186 7.887197 32 H 8.052817 8.508260 8.217781 7.430284 6.913457 33 H 9.089781 10.064347 10.129076 9.234540 8.167991 34 H 5.155277 6.041792 5.873079 4.756907 3.574061 35 H 6.798173 8.069725 8.394617 7.545775 6.169707 36 H 2.924866 4.245394 5.261167 5.279941 4.283624 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130450 8.762342 7.500641 6.509489 42 H 11.934165 12.945728 12.796272 11.610256 10.478409 43 H 11.013347 12.183938 12.307594 11.286233 10.016518 44 H 7.009622 8.170393 8.489821 7.732968 6.498126 45 H 5.364676 6.456030 6.741610 6.029185 4.846686 46 H 6.425485 7.411157 7.280456 6.125366 4.893964 47 H 6.780653 7.934309 8.075990 7.110790 5.798532 48 H 7.825731 8.926581 8.916008 7.805431 6.523595 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533720 5.463798 6.245547 7.015972 7.070918 33 H 3.044621 3.538554 3.906582 3.883838 3.429595 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742935 4.022164 4.969704 5.021671 4.065927 36 H 7.287385 8.326638 9.605390 10.008479 9.166963 37 H 8.326563 9.166307 10.530261 11.147876 10.474729 38 H 10.060621 10.676262 12.062384 12.863770 12.365106 39 H 8.192223 8.270728 9.572519 10.686788 10.632453 40 H 5.931141 6.198632 7.549481 8.541133 8.353972 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471192 5.688338 6.113746 5.417498 46 H 3.347511 3.694320 4.800470 5.516773 5.290121 47 H 4.007647 4.731060 5.656815 5.990290 5.435600 48 H 2.667873 3.178210 3.938819 4.281186 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376770 0.000000 33 H 2.972130 4.165173 0.000000 34 H 4.434431 4.965705 4.924733 0.000000 35 H 2.796605 7.125241 4.720578 3.515376 0.000000 36 H 7.805693 8.861284 8.518276 5.286004 5.201887 37 H 9.093199 8.517761 9.254873 5.684285 6.805400 38 H 11.009672 9.276736 10.904638 7.065818 8.938823 39 H 9.467873 7.465720 9.520428 5.037460 8.088557 40 H 7.143732 6.519485 7.581074 2.783340 5.628345 41 H 3.371838 5.125037 4.127382 3.185703 4.516307 42 H 3.388287 7.774428 4.645850 6.937067 6.028438 43 H 2.134542 7.864222 3.942673 6.556791 4.534057 44 H 2.799575 5.165051 2.694552 3.631027 2.580165 45 H 4.099090 4.604308 3.798730 2.525948 3.094548 46 H 4.288572 7.319561 6.176983 2.624367 3.062927 47 H 4.442128 8.545728 6.759408 3.894344 2.514833 48 H 3.111812 7.776608 5.647068 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304756 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753622 4.298165 4.959714 2.479221 0.000000 41 H 8.257420 8.866762 10.172355 7.450360 5.536717 42 H 11.070689 12.230962 13.937819 11.672017 9.566258 43 H 9.655703 11.096935 13.091854 11.581531 9.261085 44 H 5.955840 7.009047 8.972980 8.261401 6.070457 45 H 4.829028 5.474439 7.277465 6.600980 4.538264 46 H 5.804409 6.861109 8.438380 6.353505 4.009323 47 H 5.388513 6.968958 8.867615 7.527556 5.133043 48 H 6.710704 8.105500 9.918295 8.070957 5.680759 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552395 7.169163 6.066642 1.778082 0.000000 46 H 3.522807 6.479798 6.126915 4.755447 4.377547 47 H 4.896047 6.910792 6.020251 4.915508 4.848514 48 H 3.518272 5.183752 4.622198 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935931798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000090 -0.000002950 -0.000001211 2 9 -0.000001034 -0.000001305 -0.000000292 3 9 0.000000978 0.000002925 0.000000965 4 8 0.000000382 0.000000967 0.000000248 5 7 -0.000002148 0.000000647 0.000000832 6 7 -0.000002095 0.000001613 0.000001351 7 7 -0.000003086 0.000002226 0.000001823 8 7 0.000000765 -0.000000964 -0.000000585 9 7 0.000001284 0.000001217 0.000000142 10 6 -0.000002461 0.000002082 0.000001532 11 6 -0.000002436 0.000001211 0.000001082 12 6 -0.000001307 -0.000000165 0.000000268 13 6 -0.000000031 -0.000000177 0.000000102 14 6 0.000000530 -0.000001097 -0.000000602 15 6 0.000001819 -0.000000899 -0.000000926 16 6 0.000000271 -0.000001440 -0.000000755 17 6 0.000000169 -0.000002622 -0.000001126 18 6 0.000000403 -0.000001491 -0.000000760 19 6 0.000001217 0.000000734 0.000000077 20 6 0.000000584 -0.000000934 -0.000000511 21 6 0.000000187 -0.000001376 -0.000000648 22 6 0.000000236 -0.000000845 -0.000000435 23 6 0.000000951 0.000000194 -0.000000187 24 6 0.000001382 0.000000740 -0.000000277 25 6 0.000001245 0.000000096 -0.000000302 26 6 0.000000034 0.000000391 0.000000155 27 6 0.000000479 0.000001487 0.000000511 28 6 0.000000641 0.000001855 0.000000480 29 6 0.000000044 0.000001183 0.000000525 30 6 -0.000000457 0.000000102 0.000000175 31 6 -0.000000466 -0.000000224 -0.000000062 32 1 -0.000002814 0.000002941 0.000002042 33 1 -0.000002587 0.000000811 0.000001099 34 1 0.000000483 0.000000525 0.000000061 35 1 0.000000139 -0.000001789 -0.000000752 36 1 0.000000038 -0.000003328 -0.000001381 37 1 -0.000000265 -0.000002269 -0.000000867 38 1 0.000000042 -0.000001292 -0.000000522 39 1 0.000001854 0.000001542 0.000000127 40 1 0.000001530 0.000000562 -0.000000197 41 1 0.000000872 0.000002031 0.000000619 42 1 0.000000138 0.000001513 0.000000585 43 1 -0.000000812 -0.000000462 0.000000045 44 1 -0.000001856 -0.000000928 0.000000196 45 1 -0.000001514 -0.000000606 0.000000195 46 1 0.000002298 -0.000000201 -0.000000710 47 1 0.000002325 -0.000001617 -0.000001319 48 1 0.000001959 -0.000000617 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000049 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 67 DE= -1.46D-11 DEPred=-8.88D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00183 0.00260 0.00323 0.00456 Eigenvalues --- 0.00738 0.00942 0.01038 0.01458 0.01649 Eigenvalues --- 0.01756 0.01810 0.01915 0.02016 0.02102 Eigenvalues --- 0.02147 0.02154 0.02173 0.02194 0.02199 Eigenvalues --- 0.02208 0.02211 0.02226 0.02234 0.02246 Eigenvalues --- 0.02268 0.02270 0.02289 0.02378 0.02480 Eigenvalues --- 0.02503 0.02864 0.02952 0.03624 0.04540 Eigenvalues --- 0.04852 0.05024 0.05168 0.05484 0.05565 Eigenvalues --- 0.05664 0.05973 0.06734 0.06947 0.07812 Eigenvalues --- 0.08497 0.08627 0.08877 0.09475 0.12768 Eigenvalues --- 0.14167 0.15560 0.15811 0.15943 0.15975 Eigenvalues --- 0.15992 0.15996 0.16001 0.16006 0.16012 Eigenvalues --- 0.16035 0.16054 0.16390 0.17721 0.18000 Eigenvalues --- 0.19120 0.19972 0.21849 0.21997 0.22066 Eigenvalues --- 0.22780 0.22968 0.23155 0.23610 0.23894 Eigenvalues --- 0.24405 0.24635 0.24854 0.24981 0.25142 Eigenvalues --- 0.25188 0.25504 0.25930 0.26380 0.27887 Eigenvalues --- 0.29318 0.30258 0.30295 0.31145 0.32254 Eigenvalues --- 0.33326 0.34017 0.34528 0.34572 0.34678 Eigenvalues --- 0.34698 0.34952 0.35099 0.35441 0.35483 Eigenvalues --- 0.35503 0.35541 0.35556 0.35624 0.35655 Eigenvalues --- 0.35866 0.35987 0.36191 0.37121 0.38660 Eigenvalues --- 0.39152 0.39536 0.40646 0.42487 0.42580 Eigenvalues --- 0.43677 0.44044 0.45643 0.45835 0.46671 Eigenvalues --- 0.46706 0.47006 0.47236 0.47643 0.48026 Eigenvalues --- 0.48497 0.49383 0.50205 0.52203 0.52896 Eigenvalues --- 0.53509 0.54255 0.54899 0.56361 0.60436 Eigenvalues --- 0.64962 0.68394 1.30381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.39747621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46292 0.53708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 0.00000 2.49568 R13 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-0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 -0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.026054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947363 6.664809 2 9 0 -2.011680 10.803063 2.889767 3 9 0 2.350255 9.529780 -0.057534 4 8 0 1.107034 8.410691 4.442011 5 7 0 1.134220 11.170552 5.057575 6 7 0 2.182586 10.901249 5.861207 7 7 0 2.702055 12.555222 4.412910 8 7 0 -0.483031 7.355945 6.490641 9 7 0 3.712648 4.225134 12.039501 10 6 0 3.095518 11.755717 5.439679 11 6 0 1.462543 12.152709 4.199075 12 6 0 -0.086751 10.392898 5.137866 13 6 0 -0.045009 9.172792 4.182604 14 6 0 -1.330222 8.307879 4.366042 15 6 0 -1.303489 7.079292 3.446898 16 6 0 -1.463209 7.860770 5.798675 17 6 0 -2.194707 7.255893 8.035750 18 6 0 -0.875988 7.013153 7.769638 19 6 0 2.938071 4.698419 11.320600 20 6 0 0.107489 6.424506 8.696824 21 6 0 -0.142962 6.372175 10.074305 22 6 0 0.779627 5.804009 10.938438 23 6 0 1.975773 5.285881 10.427737 24 6 0 2.242393 5.340274 9.055396 25 6 0 1.310174 5.907528 8.199310 26 6 0 0.060979 9.664510 2.744028 27 6 0 1.175192 9.353318 1.965698 28 6 0 1.265684 9.842704 0.671716 29 6 0 0.286420 10.641201 0.103398 30 6 0 -0.830069 10.957703 0.870897 31 6 0 -0.920390 10.467518 2.162839 32 1 0 4.075862 11.808438 5.891490 33 1 0 0.775084 12.536822 3.457771 34 1 0 0.974042 7.975497 5.303720 35 1 0 -2.195509 8.928129 4.118692 36 1 0 -2.751225 7.051359 8.938295 37 1 0 -1.057037 6.792798 10.479331 38 1 0 0.584445 5.766627 12.004080 39 1 0 3.171379 4.937477 8.667971 40 1 0 1.505804 5.947158 7.134042 41 1 0 1.965563 8.736565 2.373472 42 1 0 0.399755 11.002885 -0.911423 43 1 0 -1.629392 11.578490 0.483753 44 1 0 -0.934976 11.038168 4.903598 45 1 0 -0.171381 10.052845 6.171525 46 1 0 -0.415521 6.478922 3.655500 47 1 0 -2.191320 6.465053 3.611122 48 1 0 -1.283028 7.385924 2.398725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828156 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660597 4.226024 4.800402 0.000000 5 N 5.455258 3.838115 5.507741 2.827807 0.000000 6 N 5.987393 5.141106 6.077873 3.061668 1.348118 7 N 7.641787 5.254457 5.409429 4.440954 2.188837 8 N 2.555513 5.213989 7.458663 2.799586 4.384108 9 N 9.343840 12.639411 13.279067 9.057040 10.180099 10 C 7.260224 5.787320 5.977421 4.017289 2.082093 11 C 6.584127 3.950450 5.078041 3.766710 1.345158 12 C 4.072510 2.987899 5.803115 2.416295 1.449815 13 C 4.022192 2.863042 4.882981 1.405451 2.479355 14 C 2.842614 2.978207 5.882770 2.440607 3.840129 15 C 3.723261 3.831240 5.624569 2.928054 5.027436 16 C 1.734138 4.173686 7.184934 2.957888 4.272063 17 C 1.716966 6.252764 9.556593 5.014979 5.939346 18 C 2.539539 6.282225 8.832138 4.118081 5.355389 19 C 8.188733 11.525869 12.375359 8.027992 9.185199 20 C 3.984525 7.575259 9.555705 4.800777 6.068218 21 C 4.696682 8.645373 10.901411 6.118887 7.058555 22 C 6.071702 9.877401 11.715786 7.007536 7.969321 23 C 6.755380 10.156774 11.317765 6.807941 8.011005 24 C 6.293532 9.271148 10.030407 5.656838 7.155610 25 C 4.977563 7.949354 9.076230 4.519335 6.131956 26 C 5.240794 2.369273 3.620454 2.355725 2.961842 27 C 6.417435 3.621024 2.346354 2.650531 3.586603 28 C 7.575734 4.072242 1.343883 4.036206 4.584346 29 C 7.801794 3.615427 2.349590 4.946933 5.053993 30 C 6.868858 2.344345 3.607688 4.795048 4.629471 31 C 5.549001 1.353487 4.062822 3.679077 3.618726 32 H 8.065502 6.861435 6.600067 4.739157 3.123391 33 H 6.732157 3.330856 4.886802 4.254865 2.134255 34 H 4.165827 4.768316 5.749157 0.974487 3.208523 35 H 2.834386 2.249317 6.202162 3.358433 4.122749 36 H 2.452842 7.155900 10.634501 6.078694 6.864724 37 H 4.417750 8.636843 11.407288 6.614380 7.304915 38 H 6.771130 10.732020 12.757818 8.028018 8.818084 39 H 7.120632 9.729175 9.894338 5.846664 7.485734 40 H 4.918509 7.346181 8.078802 3.670837 5.633262 41 H 6.582532 4.511700 2.585917 2.263210 3.717504 42 H 8.834253 4.505995 2.589134 5.989905 6.016352 43 H 7.291721 2.556625 4.508636 5.761144 5.359460 44 H 4.094882 2.295666 6.138469 3.359539 2.079136 45 H 3.531267 3.836595 6.740431 2.705963 2.048108 46 H 4.207399 4.672501 5.544715 2.582345 5.136040 47 H 3.481067 4.401245 6.593746 3.918549 5.940805 48 H 4.619220 3.528299 4.881605 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480054 6.441600 0.000000 9 N 9.224040 11.339160 7.628600 0.000000 10 C 1.319563 1.359513 5.767888 10.032357 0.000000 11 C 2.201658 1.320655 5.660873 11.374608 2.088853 12 C 2.435474 3.602588 3.348151 10.005463 3.474939 13 C 3.281380 4.363512 2.969820 10.016492 4.256131 14 C 4.615291 5.856737 2.477465 10.048946 5.712045 15 C 5.708675 6.852982 3.164500 10.350878 6.722455 16 C 4.747657 6.427102 1.301697 8.885677 6.006787 17 C 6.097372 8.073792 2.308074 7.753216 7.414478 18 C 5.302289 7.401657 1.381215 6.860055 6.610104 19 C 8.297640 10.464284 6.488057 1.157923 9.187790 20 C 5.691044 7.916399 2.466482 5.385898 6.925253 21 C 6.608395 8.852998 3.731769 4.830890 7.807051 22 C 7.329968 9.584212 4.877059 3.508247 8.427487 23 C 7.240740 9.463030 5.082480 2.596094 8.245807 24 C 6.413334 8.591823 4.250745 3.508571 7.413443 25 C 5.582569 7.775988 2.869328 4.832121 6.708527 26 C 3.968319 4.256368 4.434245 11.372217 4.565974 27 C 4.311140 4.309565 5.216734 11.585269 4.639798 28 C 5.375133 4.839158 6.565201 12.913995 5.453567 29 C 6.067573 5.298175 7.223700 13.977679 6.132624 30 C 5.829449 5.251078 6.683907 13.809470 6.076251 31 C 4.847114 4.747992 5.348181 12.569043 5.340848 32 H 2.099620 2.152030 6.400561 9.769159 1.080735 33 H 3.229964 2.150778 6.133730 12.302826 3.150000 34 H 3.214249 4.975284 1.978810 8.181438 4.336959 35 H 5.108550 6.101516 3.321218 10.943660 6.142901 36 H 6.973709 8.972730 3.350894 7.706275 8.279838 37 H 6.978653 9.172664 4.068939 5.637102 8.201974 38 H 8.164146 10.401690 5.836390 3.487564 9.233962 39 H 6.665000 8.738184 4.893309 3.488211 7.544271 40 H 5.159570 7.245832 2.520736 5.647925 6.255990 41 H 4.110627 4.391340 4.985259 10.809136 4.449012 42 H 7.004095 6.004903 8.298797 14.987982 6.940490 43 H 6.626224 5.929056 7.431469 14.701855 6.849627 44 H 3.264193 3.971173 4.035062 10.905913 4.128819 45 H 2.521358 4.196575 2.733538 9.136796 3.756062 46 H 5.583214 6.871271 2.968460 9.613158 6.584471 47 H 6.623728 7.853543 3.464617 10.531460 7.699702 48 H 6.029658 6.830773 4.169494 11.308932 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339595 1.550138 0.000000 14 C 4.755012 2.547398 1.559967 0.000000 15 C 5.827201 3.914053 2.551035 1.534591 0.000000 16 C 5.435024 2.956852 2.518805 1.506661 2.483360 17 C 7.216257 4.762563 4.810658 3.914175 4.677929 18 C 6.680770 4.355662 4.268650 3.669756 4.344332 19 C 10.414401 8.933243 8.936988 8.922578 9.254976 20 C 7.407984 5.334046 5.287202 4.936575 5.475521 21 C 8.397056 6.366930 6.524200 6.143355 6.765306 22 C 9.283932 7.446821 7.594077 7.342834 7.879651 23 C 9.285094 7.636645 7.628454 7.536990 7.918459 24 C 8.402457 6.804480 6.607911 6.600022 6.859498 25 C 7.418044 5.607350 5.350924 5.237110 5.548845 26 C 3.205102 2.506559 1.523983 2.531169 3.006518 27 C 3.592650 3.568736 2.536958 3.623768 3.675460 28 C 4.221035 4.698754 3.806972 4.768906 4.683880 29 C 4.521337 5.054383 4.348103 5.121334 5.137509 30 C 4.214365 4.367900 3.843128 4.414494 4.679955 31 C 3.558721 3.090519 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181554 6.618660 7.568241 33 H 1.081515 2.856902 3.537604 4.810533 5.839968 34 H 4.348330 2.645111 1.931031 2.509851 3.072153 35 H 4.877061 2.762449 2.165317 1.092984 2.159909 36 H 8.138786 5.719140 5.868618 4.950110 5.679099 37 H 8.632413 6.514094 6.807154 6.304158 7.042580 38 H 10.122807 8.306490 8.554160 8.274270 8.860742 39 H 8.657409 7.269022 6.957123 7.080298 7.202182 40 H 6.864748 5.126943 4.639043 4.612794 4.771675 41 H 3.905880 3.820643 2.739645 3.875089 3.819097 42 H 5.344979 6.099399 5.431038 6.173129 6.106601 43 H 4.867587 5.044417 4.688193 5.085132 5.397150 44 H 2.736175 1.091211 2.188950 2.810634 4.234440 45 H 3.312053 1.091443 2.178593 2.765427 4.188947 46 H 6.001205 4.198179 2.769847 2.164863 1.091992 47 H 6.785708 4.710427 3.502155 2.169655 1.092017 48 H 5.788062 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939345 3.765102 2.455015 2.421146 25 C 4.155702 3.758860 2.487233 3.722156 1.400441 26 C 3.861023 6.236335 5.758850 10.319754 6.777579 27 C 4.886775 7.252651 6.585547 10.596699 7.417950 28 C 6.136826 8.537851 7.935592 11.944006 8.799310 29 C 6.574814 8.974325 8.560675 12.968174 9.573897 30 C 5.854473 8.179288 7.946962 12.750443 9.092525 31 C 4.506561 6.813920 6.585652 11.490640 7.752125 32 H 6.802500 8.040121 7.144439 9.017881 7.252904 33 H 5.688168 7.593797 7.199247 11.311196 8.077981 34 H 2.489646 4.245325 3.229468 7.127376 3.830096 35 H 2.120816 4.259075 4.328704 9.803651 5.703615 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818099 2.734930 2.724660 4.588577 2.160808 38 H 6.861879 5.068456 4.649429 2.673530 3.405619 39 H 6.185299 5.879595 4.636444 2.673578 3.405806 40 H 3.776262 4.027362 2.685751 4.597609 2.150682 41 H 4.924989 7.180643 6.337442 9.864253 6.984471 42 H 7.639957 10.041070 9.638791 13.993274 10.647318 43 H 6.488255 8.719924 8.630993 13.624770 9.850626 44 H 3.343060 5.069803 4.941499 9.816864 6.063100 45 H 2.571581 3.923280 3.505733 8.053046 4.429419 46 H 2.756874 4.791219 4.174155 8.553977 5.068673 47 H 2.695099 4.494750 4.395881 9.426967 5.581266 48 H 3.437675 5.711753 5.399199 10.229380 6.521036 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038285 9.086709 9.048658 7.955561 6.740586 27 C 8.739237 9.657336 9.422901 8.216280 7.123876 28 C 10.121144 11.043229 10.791145 9.566187 8.494249 29 C 10.854858 11.876017 11.752674 10.586025 9.433956 30 C 10.305431 11.423969 11.461915 10.391417 9.153717 31 C 8.942457 10.082138 10.175739 9.154188 7.887199 32 H 8.052787 8.508232 8.217765 7.430279 6.913451 33 H 9.089786 10.064352 10.129078 9.234539 8.167990 34 H 5.155271 6.041788 5.873078 4.756909 3.574062 35 H 6.798175 8.069727 8.394618 7.545775 6.169707 36 H 2.924867 4.245394 5.261165 5.279938 4.283621 37 H 1.084667 2.135841 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327007 9.130442 8.762334 7.500635 6.509483 42 H 11.934163 12.945726 12.796269 11.610252 10.478405 43 H 11.013350 12.183942 12.307597 11.286236 10.016520 44 H 7.009636 8.170409 8.489839 7.732987 6.498144 45 H 5.364684 6.456043 6.741629 6.029207 4.846707 46 H 6.425476 7.411145 7.280441 6.125349 4.893948 47 H 6.780644 7.934297 8.075973 7.110771 5.798514 48 H 7.825725 8.926573 8.915997 7.805418 6.523584 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533736 5.463822 6.245579 7.016005 7.070945 33 H 3.044594 3.538513 3.906542 3.883812 3.429584 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022163 4.969703 5.021671 4.065928 36 H 7.287386 8.326637 9.605389 10.008480 9.166966 37 H 8.326560 9.166300 10.530255 11.147873 10.474729 38 H 10.060620 10.676256 12.062379 12.863768 12.365108 39 H 8.192225 8.270725 9.572515 10.686786 10.632454 40 H 5.931142 6.198630 7.549477 8.541130 8.353972 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347507 3.694313 4.800463 5.516767 5.290117 47 H 4.007646 4.731056 5.656811 5.990287 5.435599 48 H 2.667872 3.178206 3.938814 4.281182 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376789 0.000000 33 H 2.972121 4.165174 0.000000 34 H 4.434431 4.965702 4.924713 0.000000 35 H 2.796607 7.125244 4.720583 3.515374 0.000000 36 H 7.805697 8.861261 8.518293 5.285999 5.201890 37 H 9.093200 8.517722 9.254879 5.684277 6.805402 38 H 11.009675 9.276704 10.904645 7.065813 8.938825 39 H 9.467876 7.465725 9.520424 5.037464 8.088556 40 H 7.143734 6.519489 7.581068 2.783345 5.628343 41 H 3.371838 5.125058 4.127337 3.185702 4.516306 42 H 3.388287 7.774465 4.645825 6.937066 6.028438 43 H 2.134543 7.864250 3.942675 6.556791 4.534058 44 H 2.799574 5.165051 2.694566 3.631033 2.580172 45 H 4.099089 4.604302 3.798736 2.525956 3.094544 46 H 4.288569 7.319557 6.176956 2.624357 3.062927 47 H 4.442129 8.545725 6.759397 3.894335 2.514834 48 H 3.111811 7.776615 5.647048 3.725716 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709169 2.464214 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479221 0.000000 41 H 8.257416 8.866752 10.172347 7.450355 5.536713 42 H 11.070690 12.230959 13.937817 11.672013 9.566254 43 H 9.655708 11.096937 13.091859 11.581533 9.261085 44 H 5.955854 7.009056 8.972995 8.261422 6.070475 45 H 4.829031 5.474440 7.277475 6.601007 4.538288 46 H 5.804406 6.861103 8.438370 6.353486 4.009304 47 H 5.388508 6.968954 8.867605 7.527533 5.133021 48 H 6.710702 8.105497 9.918288 8.070942 5.680745 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479791 6.126912 4.755450 4.377546 47 H 4.896041 6.910788 6.020252 4.915514 4.848512 48 H 3.518269 5.183748 4.622196 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936812155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2388. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2388. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2590 2472. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000002926 -0.000001224 2 9 -0.000001011 -0.000001314 -0.000000243 3 9 0.000001019 0.000002911 0.000000912 4 8 0.000000570 0.000000739 0.000000190 5 7 -0.000001939 0.000000855 0.000000979 6 7 -0.000002013 0.000001192 0.000001061 7 7 -0.000002932 0.000002188 0.000001682 8 7 0.000000406 -0.000000911 -0.000000461 9 7 0.000001238 0.000001268 0.000000128 10 6 -0.000002746 0.000002355 0.000001720 11 6 -0.000002571 0.000001189 0.000001258 12 6 -0.000001388 -0.000000337 0.000000280 13 6 -0.000000224 0.000000009 0.000000152 14 6 0.000000697 -0.000000958 -0.000000632 15 6 0.000001762 -0.000000929 -0.000000876 16 6 0.000000539 -0.000001714 -0.000000742 17 6 0.000000198 -0.000002681 -0.000001164 18 6 0.000000473 -0.000001529 -0.000000752 19 6 0.000001233 0.000000726 0.000000069 20 6 0.000000604 -0.000000881 -0.000000611 21 6 0.000000217 -0.000001570 -0.000000645 22 6 0.000000248 -0.000000798 -0.000000508 23 6 0.000000995 0.000000176 -0.000000239 24 6 0.000001295 0.000000757 -0.000000129 25 6 0.000001276 0.000000218 -0.000000237 26 6 -0.000000031 0.000000403 0.000000131 27 6 0.000000576 0.000001426 0.000000442 28 6 0.000000507 0.000001875 0.000000618 29 6 0.000000079 0.000001230 0.000000460 30 6 -0.000000365 0.000000097 0.000000148 31 6 -0.000000515 -0.000000268 -0.000000038 32 1 -0.000002801 0.000002942 0.000002008 33 1 -0.000002547 0.000000863 0.000001077 34 1 0.000000485 0.000000664 0.000000084 35 1 0.000000099 -0.000001697 -0.000000759 36 1 0.000000026 -0.000003282 -0.000001387 37 1 -0.000000267 -0.000002305 -0.000000841 38 1 0.000000043 -0.000001312 -0.000000534 39 1 0.000001868 0.000001569 0.000000137 40 1 0.000001556 0.000000547 -0.000000173 41 1 0.000000852 0.000002046 0.000000618 42 1 0.000000136 0.000001510 0.000000615 43 1 -0.000000818 -0.000000457 0.000000061 44 1 -0.000001900 -0.000000909 0.000000127 45 1 -0.000001483 -0.000000538 0.000000147 46 1 0.000002271 -0.000000173 -0.000000730 47 1 0.000002299 -0.000001640 -0.000001339 48 1 0.000001967 -0.000000627 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001256 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 0.000000044 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 68 DE= 2.27D-11 DEPred=-1.03D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00197 0.00263 0.00419 0.00677 Eigenvalues --- 0.00722 0.00922 0.01078 0.01531 0.01651 Eigenvalues --- 0.01754 0.01815 0.01917 0.02016 0.02102 Eigenvalues --- 0.02148 0.02155 0.02174 0.02195 0.02198 Eigenvalues --- 0.02208 0.02211 0.02228 0.02234 0.02248 Eigenvalues --- 0.02267 0.02270 0.02288 0.02376 0.02484 Eigenvalues --- 0.02542 0.02837 0.02960 0.03638 0.04538 Eigenvalues --- 0.04862 0.05136 0.05167 0.05507 0.05567 Eigenvalues --- 0.05667 0.05997 0.06727 0.06942 0.07880 Eigenvalues --- 0.08456 0.08636 0.08916 0.09492 0.12771 Eigenvalues --- 0.14401 0.15555 0.15829 0.15942 0.15974 Eigenvalues --- 0.15992 0.15997 0.16001 0.16006 0.16013 Eigenvalues --- 0.16038 0.16057 0.16405 0.17773 0.18020 Eigenvalues --- 0.19146 0.20058 0.21927 0.21998 0.22065 Eigenvalues --- 0.22795 0.22958 0.23251 0.23638 0.23886 Eigenvalues --- 0.24409 0.24639 0.24854 0.24989 0.25120 Eigenvalues --- 0.25221 0.25520 0.25898 0.26411 0.27870 Eigenvalues --- 0.29331 0.30293 0.30358 0.31190 0.32338 Eigenvalues --- 0.33332 0.34033 0.34465 0.34572 0.34598 Eigenvalues --- 0.34697 0.34919 0.35088 0.35450 0.35485 Eigenvalues --- 0.35503 0.35542 0.35558 0.35626 0.35656 Eigenvalues --- 0.35870 0.35990 0.36198 0.37077 0.38618 Eigenvalues --- 0.39216 0.39663 0.40644 0.42492 0.42586 Eigenvalues --- 0.43333 0.44204 0.45649 0.45832 0.46634 Eigenvalues --- 0.46776 0.47023 0.47253 0.47658 0.48040 Eigenvalues --- 0.48562 0.49472 0.50235 0.52234 0.53009 Eigenvalues --- 0.53504 0.54252 0.54872 0.56310 0.60451 Eigenvalues --- 0.64966 0.68458 1.30412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.85060267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33470431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.703180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947356 6.664803 2 9 0 -2.011671 10.803066 2.889779 3 9 0 2.350256 9.529789 -0.057537 4 8 0 1.107035 8.410666 4.441999 5 7 0 1.134229 11.170539 5.057570 6 7 0 2.182621 10.901214 5.861161 7 7 0 2.702032 12.555246 4.412911 8 7 0 -0.483034 7.355932 6.490638 9 7 0 3.712648 4.225165 12.039521 10 6 0 3.095532 11.755707 5.439639 11 6 0 1.462518 12.152731 4.199098 12 6 0 -0.086737 10.392877 5.137871 13 6 0 -0.045004 9.172777 4.182602 14 6 0 -1.330223 8.307872 4.366038 15 6 0 -1.303502 7.079290 3.446887 16 6 0 -1.463210 7.860758 5.798670 17 6 0 -2.194711 7.255887 8.035746 18 6 0 -0.875992 7.013144 7.769635 19 6 0 2.938070 4.698442 11.320616 20 6 0 0.107485 6.424501 8.696824 21 6 0 -0.142970 6.372171 10.074305 22 6 0 0.779619 5.804015 10.938443 23 6 0 1.975771 5.285894 10.427747 24 6 0 2.242395 5.340285 9.055406 25 6 0 1.310175 5.907531 8.199316 26 6 0 0.060983 9.664505 2.744028 27 6 0 1.175195 9.353315 1.965695 28 6 0 1.265687 9.842711 0.671717 29 6 0 0.286426 10.641217 0.103406 30 6 0 -0.830061 10.957717 0.870909 31 6 0 -0.920383 10.467521 2.162847 32 1 0 4.075890 11.808419 5.891422 33 1 0 0.775033 12.536867 3.457829 34 1 0 0.974049 7.975482 5.303714 35 1 0 -2.195506 8.928130 4.118694 36 1 0 -2.751230 7.051358 8.938292 37 1 0 -1.057050 6.792788 10.479328 38 1 0 0.584435 5.766635 12.004084 39 1 0 3.171385 4.937492 8.667986 40 1 0 1.505810 5.947159 7.134049 41 1 0 1.965565 8.736556 2.373464 42 1 0 0.399762 11.002908 -0.911412 43 1 0 -1.629383 11.578510 0.483771 44 1 0 -0.934967 11.038146 4.903615 45 1 0 -0.171357 10.052819 6.171529 46 1 0 -0.415539 6.478911 3.655484 47 1 0 -2.191338 6.465058 3.611109 48 1 0 -1.283040 7.385928 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828150 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455261 3.838104 5.507731 2.827820 0.000000 6 N 5.987416 5.141092 6.077820 3.061656 1.348118 7 N 7.641789 5.254433 5.409440 4.440991 2.188837 8 N 2.555512 5.213986 7.458671 2.799591 4.384114 9 N 9.343841 12.639398 13.279079 9.057040 10.180084 10 C 7.260241 5.787300 5.977381 4.017301 2.082093 11 C 6.584119 3.950430 5.078074 3.766752 1.345158 12 C 4.072509 2.987900 5.803113 2.416297 1.449815 13 C 4.022192 2.863042 4.882981 1.405451 2.479357 14 C 2.842613 2.978205 5.882773 2.440607 3.840130 15 C 3.723259 3.831237 5.624578 2.928054 5.027440 16 C 1.734138 4.173683 7.184939 2.957891 4.272069 17 C 1.716966 6.252756 9.556598 5.014983 5.939349 18 C 2.539539 6.282219 8.832146 4.118086 5.355392 19 C 8.188734 11.525857 12.375370 8.027993 9.185185 20 C 3.984525 7.575251 9.555714 4.800780 6.068216 21 C 4.696681 8.645363 10.901420 6.118893 7.058555 22 C 6.071701 9.877388 11.715795 7.007540 7.969315 23 C 6.755381 10.156763 11.317776 6.807943 8.010995 24 C 6.293534 9.271139 10.030419 5.656838 7.155598 25 C 4.977565 7.949346 9.076240 4.519335 6.131947 26 C 5.240793 2.369274 3.620454 2.355725 2.961836 27 C 6.417436 3.621025 2.346354 2.650531 3.586597 28 C 7.575735 4.072242 1.343883 4.036205 4.584334 29 C 7.801793 3.615427 2.349589 4.946933 5.053978 30 C 6.868855 2.344345 3.607687 4.795049 4.629456 31 C 5.548998 1.353488 4.062822 3.679078 3.618714 32 H 8.065527 6.861413 6.600006 4.739161 3.123391 33 H 6.732135 3.330836 4.886884 4.254921 2.134255 34 H 4.165835 4.768315 5.749159 0.974486 3.208525 35 H 2.834383 2.249314 6.202165 3.358433 4.122744 36 H 2.452842 7.155890 10.634505 6.078699 6.864724 37 H 4.417748 8.636833 11.407297 6.614389 7.304920 38 H 6.771129 10.732007 12.757827 8.028023 8.818079 39 H 7.120635 9.729168 9.894351 5.846661 7.485719 40 H 4.918513 7.346178 8.078813 3.670834 5.633252 41 H 6.582535 4.511701 2.585917 2.263209 3.717502 42 H 8.834252 4.505995 2.589134 5.989905 6.016335 43 H 7.291716 2.556625 4.508636 5.761144 5.359443 44 H 4.094866 2.295668 6.138473 3.359540 2.079134 45 H 3.531275 3.836601 6.740426 2.705961 2.048110 46 H 4.207398 4.672500 5.544727 2.582346 5.136048 47 H 3.481065 4.401239 6.593755 3.918550 5.940808 48 H 4.619218 3.528297 4.881614 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480065 6.441620 0.000000 9 N 9.224031 11.339170 7.628601 0.000000 10 C 1.319563 1.359513 5.767908 10.032365 0.000000 11 C 2.201658 1.320655 5.660885 11.374605 2.088853 12 C 2.435475 3.602588 3.348144 10.005437 3.474940 13 C 3.281367 4.363525 2.969819 10.016486 4.256130 14 C 4.615288 5.856745 2.477467 10.048949 5.712048 15 C 5.708667 6.853000 3.164509 10.350901 6.722458 16 C 4.747670 6.427114 1.301697 8.885678 6.006802 17 C 6.097398 8.073799 2.308074 7.753217 7.414501 18 C 5.302309 7.401673 1.381215 6.860056 6.610128 19 C 8.297634 10.464295 6.488058 1.157923 9.187800 20 C 5.691057 7.916415 2.466482 5.385899 6.925275 21 C 6.608418 8.853013 3.731769 4.830890 7.807080 22 C 7.329982 9.584224 4.877059 3.508247 8.427511 23 C 7.240740 9.463043 5.082480 2.596094 8.245821 24 C 6.413322 8.591839 4.250745 3.508572 7.413451 25 C 5.582562 7.776004 2.869328 4.832122 6.708538 26 C 3.968289 4.256371 4.434247 11.372214 4.565954 27 C 4.311097 4.309578 5.216739 11.585273 4.639771 28 C 5.375084 4.839160 6.565207 12.914001 5.453528 29 C 6.067528 5.298160 7.223704 13.977681 6.132581 30 C 5.829414 5.251054 6.683909 13.809466 6.076213 31 C 4.847087 4.747976 5.348181 12.569037 5.340821 32 H 2.099620 2.152030 6.400585 9.769176 1.080735 33 H 3.229965 2.150778 6.133739 12.302821 3.150000 34 H 3.214234 4.975309 1.978818 8.181436 4.336966 35 H 5.108546 6.101509 3.321217 10.943658 6.142896 36 H 6.973737 8.972732 3.350893 7.706277 8.279861 37 H 6.978688 9.172679 4.068940 5.637101 8.202010 38 H 8.164166 10.401701 5.836390 3.487564 9.233988 39 H 6.664975 8.738200 4.893309 3.488212 7.544272 40 H 5.159552 7.245851 2.520737 5.647925 6.255995 41 H 4.110583 4.391369 4.985267 10.809145 4.448992 42 H 7.004047 6.004883 8.298802 14.987985 6.940442 43 H 6.626192 5.929023 7.431469 14.701848 6.849587 44 H 3.264199 3.971164 4.035045 10.905879 4.128818 45 H 2.521371 4.196575 2.733528 9.136760 3.756069 46 H 5.583207 6.871302 2.968470 9.613187 6.584482 47 H 6.623725 7.853556 3.464628 10.531491 7.699707 48 H 6.029641 6.830786 4.169501 11.308954 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339614 1.550137 0.000000 14 C 4.755019 2.547396 1.559967 0.000000 15 C 5.827220 3.914052 2.551036 1.534591 0.000000 16 C 5.435030 2.956850 2.518805 1.506662 2.483361 17 C 7.216251 4.762556 4.810657 3.914175 4.677934 18 C 6.680773 4.355652 4.268649 3.669757 4.344340 19 C 10.414399 8.933218 8.936982 8.922581 9.254997 20 C 7.407987 5.334030 5.287199 4.936577 5.475534 21 C 8.397055 6.366916 6.524198 6.143356 6.765318 22 C 9.283928 7.446802 7.594073 7.342836 7.879666 23 C 9.285093 7.636622 7.628449 7.536992 7.918479 24 C 8.402462 6.804456 6.607905 6.600026 6.859520 25 C 7.418051 5.607329 5.350919 5.237113 5.548866 26 C 3.205120 2.506558 1.523983 2.531170 3.006521 27 C 3.592683 3.568734 2.536958 3.623771 3.675467 28 C 4.221060 4.698752 3.806972 4.768909 4.683887 29 C 4.521345 5.054381 4.348103 5.121336 5.137515 30 C 4.214359 4.367899 3.843128 4.414495 4.679958 31 C 3.558717 3.090519 2.553833 3.112251 3.643577 32 H 3.132447 4.460836 5.181548 6.618661 7.568241 33 H 1.081515 2.856901 3.537635 4.810545 5.839998 34 H 4.348355 2.645103 1.931030 2.509857 3.072166 35 H 4.877054 2.762447 2.165316 1.092984 2.159909 36 H 8.138774 5.719131 5.868617 4.950110 5.679104 37 H 8.632410 6.514085 6.807154 6.304158 7.042588 38 H 10.122800 8.306472 8.554156 8.274270 8.860756 39 H 8.657417 7.268995 6.957116 7.080303 7.202207 40 H 6.864760 5.126923 4.639038 4.612800 4.771699 41 H 3.905925 3.820640 2.739645 3.875092 3.819105 42 H 5.344984 6.099397 5.431038 6.173131 6.106608 43 H 4.867569 5.044416 4.688193 5.085132 5.397151 44 H 2.736161 1.091211 2.188948 2.810624 4.234432 45 H 3.312048 1.091443 2.178594 2.765430 4.188950 46 H 6.001237 4.198179 2.769848 2.164863 1.091992 47 H 6.785722 4.710426 3.502156 2.169655 1.092017 48 H 5.788081 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401043 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155703 3.758862 2.487234 3.722157 1.400442 26 C 3.861024 6.236335 5.758851 10.319751 6.777578 27 C 4.886778 7.252654 6.585552 10.596703 7.417955 28 C 6.136829 8.537853 7.935597 11.944012 8.799315 29 C 6.574816 8.974325 8.560678 12.968176 9.573899 30 C 5.854473 8.179285 7.946961 12.750440 9.092523 31 C 4.506561 6.813916 6.585649 11.490634 7.752121 32 H 6.802519 8.040155 7.144472 9.017902 7.252936 33 H 5.688169 7.593777 7.199242 11.311192 8.077977 34 H 2.489653 4.245333 3.229476 7.127375 3.830101 35 H 2.120816 4.259072 4.328702 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818100 2.734927 2.724660 4.588576 2.160809 38 H 6.861878 5.068455 4.649429 2.673531 3.405619 39 H 6.185300 5.879598 4.636445 2.673579 3.405806 40 H 3.776265 4.027366 2.685753 4.597609 2.150682 41 H 4.924993 7.180648 6.337449 9.864262 6.984479 42 H 7.639959 10.041070 9.638794 13.993277 10.647321 43 H 6.488254 8.719919 8.630990 13.624763 9.850622 44 H 3.343047 5.069781 4.941477 9.816831 6.063073 45 H 2.571584 3.923276 3.505722 8.053011 4.429397 46 H 2.756875 4.791225 4.174166 8.554005 5.068691 47 H 2.695101 4.494756 4.395893 9.426996 5.581284 48 H 3.437676 5.711757 5.399207 10.229402 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038285 9.086707 9.048656 7.955560 6.740586 27 C 8.739241 9.657340 9.422906 8.216285 7.123881 28 C 10.121148 11.043233 10.791151 9.566194 8.494256 29 C 10.854859 11.876017 11.752676 10.586029 9.433960 30 C 10.305427 11.423964 11.461912 10.391416 9.153717 31 C 8.942452 10.082132 10.175733 9.154185 7.887196 32 H 8.052831 8.508271 8.217790 7.430293 6.913467 33 H 9.089773 10.064338 10.129074 9.234545 8.167997 34 H 5.155277 6.041791 5.873078 4.756907 3.574061 35 H 6.798171 8.069723 8.394616 7.545775 6.169708 36 H 2.924866 4.245394 5.261167 5.279941 4.283624 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130451 8.762343 7.500644 6.509491 42 H 11.934164 12.945727 12.796272 11.610257 10.478411 43 H 11.013343 12.183934 12.307591 11.286232 10.016518 44 H 7.009609 8.170378 8.489808 7.732957 6.498117 45 H 5.364666 6.456017 6.741597 6.029173 4.846676 46 H 6.425492 7.411166 7.280467 6.125377 4.893973 47 H 6.780660 7.934317 8.076000 7.110800 5.798541 48 H 7.825736 8.926587 8.916016 7.805439 6.523603 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382241 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533709 5.463781 6.245524 7.015948 7.070898 33 H 3.044642 3.538587 3.906615 3.883861 3.429606 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287385 8.326639 9.605391 10.008478 9.166962 37 H 8.326561 9.166306 10.530260 11.147874 10.474725 38 H 10.060618 10.676260 12.062382 12.863767 12.365101 39 H 8.192224 8.270730 9.572523 10.686791 10.632455 40 H 5.931144 6.198636 7.549485 8.541137 8.353975 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990339 4.917408 4.969040 4.034872 45 H 3.457243 4.471191 5.688337 6.113746 5.417500 46 H 3.347511 3.694322 4.800473 5.516774 5.290121 47 H 4.007648 4.731063 5.656818 5.990292 5.435600 48 H 2.667875 3.178213 3.938822 4.281189 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376757 0.000000 33 H 2.972139 4.165173 0.000000 34 H 4.434431 4.965705 4.924747 0.000000 35 H 2.796605 7.125239 4.720575 3.515378 0.000000 36 H 7.805692 8.861298 8.518263 5.286006 5.201886 37 H 9.093196 8.517775 9.254859 5.684286 6.805397 38 H 11.009667 9.276748 10.904626 7.065817 8.938820 39 H 9.467874 7.465726 9.520438 5.037460 8.088558 40 H 7.143734 6.519493 7.581087 2.783341 5.628347 41 H 3.371838 5.125022 4.127418 3.185703 4.516308 42 H 3.388287 7.774402 4.645872 6.937067 6.028439 43 H 2.134542 7.864203 3.942675 6.556791 4.534057 44 H 2.799578 5.165052 2.694543 3.631023 2.580160 45 H 4.099092 4.604312 3.798726 2.525942 3.094549 46 H 4.288571 7.319563 6.177002 2.624374 3.062927 47 H 4.442128 8.545729 6.759417 3.894350 2.514833 48 H 3.111812 7.776603 5.647085 3.725727 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304756 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753623 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866762 10.172355 7.450363 5.536721 42 H 11.070689 12.230959 13.937816 11.672019 9.566263 43 H 9.655701 11.096930 13.091849 11.581531 9.261087 44 H 5.955830 7.009033 8.972964 8.261392 6.070451 45 H 4.829026 5.474430 7.277452 6.600969 4.538257 46 H 5.804413 6.861115 8.438389 6.353517 4.009333 47 H 5.388516 6.968964 8.867624 7.527567 5.133053 48 H 6.710706 8.105504 9.918301 8.070966 5.680768 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966345 4.506575 0.000000 45 H 4.552393 7.169163 6.066643 1.778082 0.000000 46 H 3.522810 6.479799 6.126915 4.755445 4.377548 47 H 4.896050 6.910794 6.020251 4.915503 4.848516 48 H 3.518276 5.183755 4.622198 4.442339 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934744242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000022 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000129 -0.000003041 -0.000001307 2 9 -0.000001005 -0.000001288 -0.000000301 3 9 0.000001085 0.000002901 0.000000883 4 8 0.000000194 0.000001143 0.000000293 5 7 -0.000002098 0.000000375 0.000000923 6 7 -0.000002419 0.000002077 0.000001335 7 7 -0.000002623 0.000002200 0.000001725 8 7 0.000000761 -0.000000803 -0.000000774 9 7 0.000001338 0.000001207 0.000000181 10 6 -0.000002463 0.000001960 0.000001596 11 6 -0.000002662 0.000001035 0.000001185 12 6 -0.000001251 -0.000000066 0.000000246 13 6 0.000000032 -0.000000065 -0.000000279 14 6 0.000000355 -0.000001322 -0.000000556 15 6 0.000001984 -0.000000795 -0.000000921 16 6 0.000000376 -0.000001266 -0.000000704 17 6 0.000000057 -0.000002613 -0.000001056 18 6 0.000000508 -0.000001482 -0.000000834 19 6 0.000000887 0.000000892 -0.000000237 20 6 0.000000643 -0.000001015 -0.000000477 21 6 0.000000206 -0.000001310 -0.000000622 22 6 0.000000680 -0.000001149 -0.000000505 23 6 0.000000921 0.000000212 -0.000000032 24 6 0.000001484 0.000000725 0.000000122 25 6 0.000001129 0.000000086 -0.000000327 26 6 0.000000049 0.000000389 0.000000124 27 6 0.000000202 0.000001619 0.000000683 28 6 0.000000631 0.000001799 0.000000646 29 6 0.000000098 0.000001143 0.000000432 30 6 -0.000000639 0.000000133 0.000000280 31 6 -0.000000182 -0.000000400 0.000000165 32 1 -0.000002841 0.000002975 0.000002028 33 1 -0.000002653 0.000000793 0.000000989 34 1 0.000000523 0.000000354 0.000000108 35 1 0.000000177 -0.000001841 -0.000000746 36 1 -0.000000000 -0.000003376 -0.000001347 37 1 -0.000000359 -0.000002268 -0.000000905 38 1 0.000000015 -0.000001304 -0.000000612 39 1 0.000001790 0.000001608 0.000000127 40 1 0.000001504 0.000000634 -0.000000248 41 1 0.000000893 0.000002038 0.000000547 42 1 0.000000126 0.000001534 0.000000527 43 1 -0.000000808 -0.000000439 -0.000000009 44 1 -0.000001793 -0.000000904 0.000000211 45 1 -0.000001477 -0.000000632 0.000000188 46 1 0.000002251 -0.000000214 -0.000000718 47 1 0.000002303 -0.000001629 -0.000001303 48 1 0.000001943 -0.000000611 -0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003376 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000116 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 69 DE= 2.64D-11 DEPred=-1.70D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00244 0.00278 0.00406 0.00674 Eigenvalues --- 0.00784 0.00860 0.01037 0.01463 0.01653 Eigenvalues --- 0.01762 0.01815 0.01912 0.02012 0.02103 Eigenvalues --- 0.02148 0.02154 0.02173 0.02195 0.02199 Eigenvalues --- 0.02207 0.02211 0.02226 0.02234 0.02247 Eigenvalues --- 0.02264 0.02270 0.02288 0.02377 0.02481 Eigenvalues --- 0.02523 0.02901 0.02962 0.03638 0.04552 Eigenvalues --- 0.04876 0.05048 0.05172 0.05529 0.05562 Eigenvalues --- 0.05665 0.05992 0.06719 0.06938 0.07857 Eigenvalues --- 0.08500 0.08518 0.08889 0.09448 0.12763 Eigenvalues --- 0.13885 0.15563 0.15819 0.15939 0.15971 Eigenvalues --- 0.15993 0.15996 0.16001 0.16005 0.16012 Eigenvalues --- 0.16037 0.16047 0.16407 0.17630 0.18031 Eigenvalues --- 0.19134 0.20024 0.21841 0.22005 0.22073 Eigenvalues --- 0.22702 0.22958 0.23180 0.23641 0.23875 Eigenvalues --- 0.24485 0.24641 0.24849 0.24999 0.25132 Eigenvalues --- 0.25228 0.25517 0.25929 0.26413 0.27881 Eigenvalues --- 0.29348 0.30275 0.30406 0.31185 0.32335 Eigenvalues --- 0.33368 0.34016 0.34535 0.34573 0.34647 Eigenvalues --- 0.34696 0.34934 0.35126 0.35458 0.35484 Eigenvalues --- 0.35504 0.35543 0.35561 0.35622 0.35654 Eigenvalues --- 0.35884 0.35998 0.36207 0.37137 0.38649 Eigenvalues --- 0.39137 0.39660 0.40778 0.42478 0.42570 Eigenvalues --- 0.43699 0.44150 0.45624 0.45836 0.46516 Eigenvalues --- 0.46773 0.47031 0.47260 0.47645 0.48018 Eigenvalues --- 0.48599 0.49586 0.50271 0.52296 0.52528 Eigenvalues --- 0.53502 0.54283 0.55170 0.56430 0.60393 Eigenvalues --- 0.64994 0.68435 1.30248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.32350755D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41717 0.58283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 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2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.990437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947352 6.664805 2 9 0 -2.011677 10.803067 2.889772 3 9 0 2.350250 9.529779 -0.057538 4 8 0 1.107032 8.410682 4.442005 5 7 0 1.134228 11.170544 5.057574 6 7 0 2.182598 10.901232 5.861199 7 7 0 2.702062 12.555216 4.412912 8 7 0 -0.483033 7.355945 6.490641 9 7 0 3.712653 4.225156 12.039509 10 6 0 3.095529 11.755703 5.439674 11 6 0 1.462549 12.152707 4.199080 12 6 0 -0.086745 10.392892 5.137866 13 6 0 -0.045009 9.172787 4.182603 14 6 0 -1.330225 8.307880 4.366042 15 6 0 -1.303501 7.079295 3.446894 16 6 0 -1.463211 7.860767 5.798674 17 6 0 -2.194711 7.255883 8.035746 18 6 0 -0.875990 7.013149 7.769637 19 6 0 2.938075 4.698436 11.320606 20 6 0 0.107488 6.424506 8.696824 21 6 0 -0.142971 6.372161 10.074303 22 6 0 0.779619 5.804001 10.938438 23 6 0 1.975775 5.285892 10.427741 24 6 0 2.242404 5.340299 9.055402 25 6 0 1.310183 5.907548 8.199314 26 6 0 0.060978 9.664508 2.744027 27 6 0 1.175189 9.353315 1.965695 28 6 0 1.265681 9.842704 0.671714 29 6 0 0.286419 10.641206 0.103399 30 6 0 -0.830068 10.957709 0.870901 31 6 0 -0.920389 10.467521 2.162841 32 1 0 4.075875 11.808419 5.891480 33 1 0 0.775086 12.536827 3.457783 34 1 0 0.974042 7.975493 5.303718 35 1 0 -2.195510 8.928135 4.118696 36 1 0 -2.751231 7.051346 8.938290 37 1 0 -1.057055 6.792768 10.479327 38 1 0 0.584431 5.766608 12.004078 39 1 0 3.171398 4.937517 8.667981 40 1 0 1.505820 5.947188 7.134048 41 1 0 1.965560 8.736559 2.373466 42 1 0 0.399753 11.002892 -0.911421 43 1 0 -1.629390 11.578499 0.483760 44 1 0 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6.252765 9.556596 5.014982 5.939353 18 C 2.539539 6.282225 8.832141 4.118083 5.355389 19 C 8.188734 11.525864 12.375362 8.027991 9.185185 20 C 3.984525 7.575257 9.555708 4.800778 6.068213 21 C 4.696682 8.645374 10.901418 6.118894 7.058562 22 C 6.071701 9.877400 11.715792 7.007541 7.969322 23 C 6.755381 10.156770 11.317768 6.807941 8.010994 24 C 6.293533 9.271140 10.030406 5.656832 7.155587 25 C 4.977564 7.949346 9.076228 4.519328 6.131934 26 C 5.240797 2.369273 3.620454 2.355725 2.961842 27 C 6.417437 3.621024 2.346354 2.650531 3.586602 28 C 7.575736 4.072242 1.343883 4.036205 4.584344 29 C 7.801796 3.615427 2.349590 4.946933 5.053991 30 C 6.868860 2.344345 3.607688 4.795048 4.629470 31 C 5.549004 1.353487 4.062822 3.679077 3.618725 32 H 8.065514 6.861434 6.600060 4.739159 3.123391 33 H 6.732164 3.330857 4.886815 4.254875 2.134255 34 H 4.165831 4.768315 5.749158 0.974487 3.208519 35 H 2.834386 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155901 10.634503 6.078698 6.864731 37 H 4.417749 8.636848 11.407299 6.614391 7.304933 38 H 6.771129 10.732021 12.757828 8.028026 8.818091 39 H 7.120634 9.729165 9.894333 5.846653 7.485701 40 H 4.918512 7.346171 8.078795 3.670821 5.633229 41 H 6.582534 4.511700 2.585917 2.263210 3.717503 42 H 8.834255 4.505995 2.589134 5.989905 6.016349 43 H 7.291724 2.556625 4.508636 5.761144 5.359458 44 H 4.094892 2.295664 6.138467 3.359539 2.079135 45 H 3.531278 3.836594 6.740430 2.705964 2.048108 46 H 4.207393 4.672498 5.544717 2.582346 5.136042 47 H 3.481057 4.401241 6.593749 3.918550 5.940806 48 H 4.619214 3.528295 4.881609 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480050 6.441599 0.000000 9 N 9.224022 11.339143 7.628601 0.000000 10 C 1.319563 1.359513 5.767886 10.032338 0.000000 11 C 2.201658 1.320655 5.660871 11.374593 2.088853 12 C 2.435474 3.602588 3.348148 10.005452 3.474940 13 C 3.281378 4.363515 2.969819 10.016489 4.256132 14 C 4.615289 5.856739 2.477466 10.048948 5.712046 15 C 5.708674 6.852987 3.164507 10.350891 6.722457 16 C 4.747658 6.427105 1.301697 8.885677 6.006789 17 C 6.097382 8.073800 2.308074 7.753217 7.414487 18 C 5.302291 7.401659 1.381215 6.860055 6.610107 19 C 8.297624 10.464269 6.488058 1.157923 9.187773 20 C 5.691040 7.916395 2.466482 5.385898 6.925249 21 C 6.608405 8.853007 3.731770 4.830890 7.807061 22 C 7.329971 9.584215 4.877060 3.508247 8.427491 23 C 7.240727 9.463018 5.082480 2.596094 8.245794 24 C 6.413305 8.591799 4.250744 3.508571 7.413415 25 C 5.582542 7.775966 2.869327 4.832122 6.708502 26 C 3.968315 4.256371 4.434245 11.372215 4.565973 27 C 4.311134 4.309569 5.216735 11.585269 4.639796 28 C 5.375126 4.839160 6.565203 12.913996 5.453563 29 C 6.067567 5.298176 7.223701 13.977678 6.132620 30 C 5.829444 5.251078 6.683907 13.809467 6.076248 31 C 4.847111 4.747993 5.348181 12.569040 5.340846 32 H 2.099620 2.152030 6.400559 9.769138 1.080735 33 H 3.229964 2.150778 6.133730 12.302813 3.150000 34 H 3.214240 4.975283 1.978811 8.181436 4.336955 35 H 5.108548 6.101515 3.321217 10.943659 6.142899 36 H 6.973721 8.972738 3.350893 7.706277 8.279848 37 H 6.978677 9.172685 4.068941 5.637101 8.201998 38 H 8.164158 10.401700 5.836391 3.487564 9.233975 39 H 6.664957 8.738147 4.893308 3.488211 7.544229 40 H 5.159528 7.245799 2.520735 5.647925 6.255951 41 H 4.110620 4.391345 4.985261 10.809138 4.449010 42 H 7.004088 6.004903 8.298799 14.987981 6.940485 43 H 6.626221 5.929055 7.431469 14.701851 6.849624 44 H 3.264194 3.971171 4.035058 10.905902 4.128818 45 H 2.521361 4.196575 2.733533 9.136783 3.756063 46 H 5.583214 6.871277 2.968468 9.613175 6.584474 47 H 6.623727 7.853546 3.464624 10.531477 7.699703 48 H 6.029656 6.830778 4.169499 11.308945 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827205 3.914052 2.551035 1.534591 0.000000 16 C 5.435027 2.956854 2.518806 1.506662 2.483360 17 C 7.216262 4.762568 4.810661 3.914175 4.677927 18 C 6.680771 4.355662 4.268651 3.669757 4.344335 19 C 10.414388 8.933232 8.936985 8.922580 9.254988 20 C 7.407981 5.334041 5.287201 4.936577 5.475528 21 C 8.397063 6.366934 6.524205 6.143356 6.765310 22 C 9.283933 7.446821 7.594080 7.342836 7.879657 23 C 9.285083 7.636636 7.628451 7.536992 7.918470 24 C 8.402436 6.804463 6.607904 6.600023 6.859512 25 C 7.418025 5.607333 5.350916 5.237110 5.548859 26 C 3.205108 2.506558 1.523983 2.531169 3.006518 27 C 3.592657 3.568735 2.536958 3.623769 3.675462 28 C 4.221041 4.698753 3.806972 4.768907 4.683882 29 C 4.521341 5.054381 4.348103 5.121335 5.137510 30 C 4.214367 4.367899 3.843128 4.414494 4.679954 31 C 3.558724 3.090519 2.553833 3.112251 3.643575 32 H 3.132447 4.460835 5.181554 6.618659 7.568243 33 H 1.081515 2.856903 3.537610 4.810537 5.839974 34 H 4.348330 2.645107 1.931030 2.509854 3.072160 35 H 4.877061 2.762447 2.165316 1.092984 2.159909 36 H 8.138792 5.719147 5.868621 4.950110 5.679096 37 H 8.632430 6.514108 6.807163 6.304160 7.042581 38 H 10.122814 8.306495 8.554165 8.274272 8.860747 39 H 8.657379 7.268997 6.957112 7.080299 7.202200 40 H 6.864719 5.126918 4.639029 4.612795 4.771693 41 H 3.905887 3.820642 2.739645 3.875090 3.819100 42 H 5.344982 6.099398 5.431038 6.173130 6.106602 43 H 4.867587 5.044416 4.688193 5.085132 5.397148 44 H 2.736172 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178594 2.765426 4.188948 46 H 6.001211 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092018 48 H 5.788067 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236337 5.758852 10.319752 6.777578 27 C 4.886776 7.252653 6.585549 10.596699 7.417952 28 C 6.136827 8.537853 7.935594 11.944007 8.799312 29 C 6.574815 8.974327 8.560677 12.968174 9.573898 30 C 5.854474 8.179289 7.946963 12.750441 9.092525 31 C 4.506562 6.813922 6.585652 11.490637 7.752124 32 H 6.802503 8.040131 7.144442 9.017863 7.252901 33 H 5.688171 7.593802 7.199248 11.311185 8.077977 34 H 2.489648 4.245329 3.229471 7.127375 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734927 2.724660 4.588577 2.160808 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776262 4.027365 2.685752 4.597609 2.150682 41 H 4.924990 7.180646 6.337445 9.864256 6.984474 42 H 7.639958 10.041072 9.638793 13.993274 10.647319 43 H 6.488255 8.719926 8.630993 13.624766 9.850625 44 H 3.343061 5.069809 4.941499 9.816853 6.063095 45 H 2.571583 3.923287 3.505733 8.053034 4.429414 46 H 2.756874 4.791218 4.174160 8.553994 5.068683 47 H 2.695099 4.494746 4.395885 9.426983 5.581274 48 H 3.437675 5.711751 5.399203 10.229393 6.521043 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038290 9.086712 9.048657 7.955555 6.740581 27 C 8.739243 9.657341 9.422902 8.216276 7.123872 28 C 10.121149 11.043234 10.791146 9.566183 8.494246 29 C 10.854863 11.876021 11.752674 10.586021 9.433952 30 C 10.305434 11.423971 11.461913 10.391411 9.153712 31 C 8.942460 10.082140 10.175736 9.154182 7.887193 32 H 8.052799 8.508239 8.217751 7.430248 6.913424 33 H 9.089791 10.064352 10.129069 9.234521 8.167974 34 H 5.155277 6.041792 5.873077 4.756902 3.574055 35 H 6.798175 8.069727 8.394617 7.545774 6.169706 36 H 2.924865 4.245393 5.261167 5.279941 4.283624 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762337 7.500632 6.509480 42 H 11.934168 12.945730 12.796270 11.610248 10.478402 43 H 11.013352 12.183943 12.307594 11.286230 10.016515 44 H 7.009639 8.170408 8.489830 7.732971 6.498129 45 H 5.364689 6.456042 6.741618 6.029188 4.846688 46 H 6.425483 7.411155 7.280456 6.125368 4.893965 47 H 6.780647 7.934304 8.075988 7.110790 5.798533 48 H 7.825730 8.926580 8.916008 7.805432 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533734 5.463818 6.245573 7.015999 7.070941 33 H 3.044604 3.538525 3.906554 3.883821 3.429591 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065928 36 H 7.287388 8.326639 9.605391 10.008482 9.166968 37 H 8.326569 9.166310 10.530265 11.147882 10.474736 38 H 10.060626 10.676264 12.062386 12.863774 12.365111 39 H 8.192215 8.270717 9.572508 10.686778 10.632446 40 H 5.931132 6.198620 7.549469 8.541122 8.353963 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969033 4.034865 45 H 3.457243 4.471194 5.688339 6.113746 5.417497 46 H 3.347506 3.694314 4.800464 5.516767 5.290116 47 H 4.007646 4.731058 5.656813 5.990288 5.435598 48 H 2.667872 3.178209 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376787 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434431 4.965697 4.924716 0.000000 35 H 2.796607 7.125242 4.720584 3.515375 0.000000 36 H 7.805699 8.861273 8.518297 5.286002 5.201889 37 H 9.093207 8.517750 9.254893 5.684287 6.805402 38 H 11.009678 9.276719 10.904650 7.065819 8.938824 39 H 9.467867 7.465677 9.520399 5.037453 8.088555 40 H 7.143724 6.519446 7.581045 2.783329 5.628342 41 H 3.371838 5.125054 4.127349 3.185703 4.516307 42 H 3.388287 7.774459 4.645834 6.937067 6.028440 43 H 2.134542 7.864246 3.942678 6.556791 4.534058 44 H 2.799572 5.165051 2.694561 3.631030 2.580168 45 H 4.099088 4.604304 3.798734 2.525952 3.094542 46 H 4.288567 7.319560 6.176965 2.624367 3.062927 47 H 4.442127 8.545726 6.759402 3.894343 2.514834 48 H 3.111809 7.776616 5.647056 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753623 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866764 10.172356 7.450348 5.536704 42 H 11.070692 12.230967 13.937823 11.672006 9.566247 43 H 9.655709 11.096943 13.091861 11.581524 9.261077 44 H 5.955860 7.009069 8.972998 8.261400 6.070453 45 H 4.829038 5.474455 7.277480 6.600981 4.538260 46 H 5.804404 6.861106 8.438378 6.353508 4.009327 47 H 5.388504 6.968950 8.867609 7.527558 5.133047 48 H 6.710699 8.105498 9.918293 8.070958 5.680761 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966338 4.506569 0.000000 45 H 4.552398 7.169163 6.066640 1.778082 0.000000 46 H 3.522801 6.479791 6.126910 4.755449 4.377548 47 H 4.896045 6.910789 6.020250 4.915511 4.848512 48 H 3.518273 5.183749 4.622193 4.442340 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936290370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000017 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2558 2512. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 -0.000002953 -0.000001203 2 9 -0.000001010 -0.000001320 -0.000000293 3 9 0.000000969 0.000002919 0.000000969 4 8 0.000000424 0.000000915 0.000000205 5 7 -0.000001981 0.000000812 0.000000825 6 7 -0.000002076 0.000001363 0.000001205 7 7 -0.000003186 0.000002352 0.000001760 8 7 0.000000738 -0.000000945 -0.000000507 9 7 0.000001337 0.000001221 0.000000207 10 6 -0.000002536 0.000002072 0.000001627 11 6 -0.000002456 0.000001197 0.000001131 12 6 -0.000001377 -0.000000176 0.000000295 13 6 -0.000000028 -0.000000167 0.000000155 14 6 0.000000536 -0.000001051 -0.000000626 15 6 0.000001815 -0.000000927 -0.000000930 16 6 0.000000308 -0.000001499 -0.000000762 17 6 0.000000188 -0.000002631 -0.000001182 18 6 0.000000403 -0.000001508 -0.000000769 19 6 0.000000976 0.000000850 -0.000000155 20 6 0.000000565 -0.000000908 -0.000000567 21 6 0.000000178 -0.000001460 -0.000000584 22 6 0.000000344 -0.000000881 -0.000000468 23 6 0.000001072 0.000000145 -0.000000155 24 6 0.000001376 0.000000730 -0.000000092 25 6 0.000001324 0.000000120 -0.000000272 26 6 -0.000000002 0.000000396 0.000000202 27 6 0.000000537 0.000001459 0.000000447 28 6 0.000000651 0.000001855 0.000000481 29 6 0.000000017 0.000001194 0.000000553 30 6 -0.000000417 0.000000115 0.000000135 31 6 -0.000000543 -0.000000186 -0.000000072 32 1 -0.000002786 0.000002933 0.000002031 33 1 -0.000002567 0.000000819 0.000001153 34 1 0.000000486 0.000000559 0.000000081 35 1 0.000000126 -0.000001770 -0.000000751 36 1 0.000000024 -0.000003313 -0.000001385 37 1 -0.000000272 -0.000002296 -0.000000865 38 1 0.000000022 -0.000001293 -0.000000549 39 1 0.000001830 0.000001580 0.000000124 40 1 0.000001536 0.000000564 -0.000000198 41 1 0.000000870 0.000002016 0.000000624 42 1 0.000000144 0.000001517 0.000000594 43 1 -0.000000798 -0.000000458 0.000000057 44 1 -0.000001856 -0.000000937 0.000000203 45 1 -0.000001510 -0.000000596 0.000000182 46 1 0.000002298 -0.000000204 -0.000000711 47 1 0.000002312 -0.000001619 -0.000001320 48 1 0.000001955 -0.000000605 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001255 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 0.000000048 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 70 DE= -4.41D-11 DEPred=-4.99D-11 R= 8.84D-01 Trust test= 8.84D-01 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00262 0.00299 0.00421 0.00579 Eigenvalues --- 0.00741 0.00941 0.01021 0.01496 0.01650 Eigenvalues --- 0.01752 0.01804 0.01918 0.02017 0.02103 Eigenvalues --- 0.02148 0.02157 0.02175 0.02194 0.02199 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02245 Eigenvalues --- 0.02265 0.02269 0.02288 0.02372 0.02485 Eigenvalues --- 0.02520 0.02834 0.02957 0.03643 0.04538 Eigenvalues --- 0.04877 0.05075 0.05179 0.05433 0.05571 Eigenvalues --- 0.05663 0.05986 0.06740 0.06916 0.07860 Eigenvalues --- 0.08480 0.08507 0.08923 0.09423 0.12770 Eigenvalues --- 0.14292 0.15533 0.15830 0.15946 0.15974 Eigenvalues --- 0.15992 0.15997 0.16000 0.16005 0.16012 Eigenvalues --- 0.16033 0.16052 0.16391 0.17793 0.18009 Eigenvalues --- 0.19059 0.20011 0.21941 0.22004 0.22077 Eigenvalues --- 0.22799 0.22969 0.23244 0.23632 0.23863 Eigenvalues --- 0.24473 0.24656 0.24861 0.24952 0.25134 Eigenvalues --- 0.25215 0.25509 0.25920 0.26541 0.27753 Eigenvalues --- 0.29306 0.30194 0.30311 0.31105 0.32440 Eigenvalues --- 0.33327 0.33993 0.34536 0.34573 0.34657 Eigenvalues --- 0.34704 0.34965 0.35135 0.35453 0.35484 Eigenvalues --- 0.35503 0.35543 0.35559 0.35622 0.35654 Eigenvalues --- 0.35882 0.35995 0.36191 0.37206 0.38904 Eigenvalues --- 0.39153 0.39572 0.40751 0.42495 0.42592 Eigenvalues --- 0.43328 0.44194 0.45666 0.45830 0.46632 Eigenvalues --- 0.46818 0.47016 0.47279 0.47651 0.48044 Eigenvalues --- 0.48703 0.49458 0.50185 0.51908 0.52678 Eigenvalues --- 0.53533 0.54190 0.55115 0.56385 0.60551 Eigenvalues --- 0.64947 0.68729 1.30366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.75385956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75336 0.24664 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 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-3.13389 -0.00000 -0.00000 0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 -0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.122653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947351 6.664804 2 9 0 -2.011674 10.803069 2.889775 3 9 0 2.350251 9.529779 -0.057538 4 8 0 1.107033 8.410677 4.442003 5 7 0 1.134229 11.170542 5.057573 6 7 0 2.182605 10.901227 5.861189 7 7 0 2.702054 12.555223 4.412911 8 7 0 -0.483033 7.355943 6.490640 9 7 0 3.712652 4.225161 12.039512 10 6 0 3.095531 11.755703 5.439663 11 6 0 1.462541 12.152713 4.199085 12 6 0 -0.086742 10.392888 5.137869 13 6 0 -0.045007 9.172785 4.182603 14 6 0 -1.330225 8.307879 4.366041 15 6 0 -1.303502 7.079294 3.446892 16 6 0 -1.463212 7.860765 5.798673 17 6 0 -2.194712 7.255882 8.035745 18 6 0 -0.875991 7.013147 7.769636 19 6 0 2.938074 4.698439 11.320609 20 6 0 0.107487 6.424505 8.696824 21 6 0 -0.142972 6.372162 10.074303 22 6 0 0.779618 5.804004 10.938439 23 6 0 1.975774 5.285894 10.427742 24 6 0 2.242402 5.340298 9.055403 25 6 0 1.310181 5.907546 8.199315 26 6 0 0.060979 9.664508 2.744028 27 6 0 1.175190 9.353314 1.965695 28 6 0 1.265682 9.842705 0.671714 29 6 0 0.286421 10.641209 0.103401 30 6 0 -0.830066 10.957712 0.870904 31 6 0 -0.920387 10.467522 2.162843 32 1 0 4.075880 11.808417 5.891463 33 1 0 0.775072 12.536838 3.457796 34 1 0 0.974043 7.975488 5.303716 35 1 0 -2.195509 8.928135 4.118696 36 1 0 -2.751232 7.051346 8.938289 37 1 0 -1.057055 6.792770 10.479326 38 1 0 0.584430 5.766613 12.004079 39 1 0 3.171396 4.937514 8.667983 40 1 0 1.505819 5.947184 7.134049 41 1 0 1.965560 8.736556 2.373465 42 1 0 0.399756 11.002896 -0.911418 43 1 0 -1.629387 11.578504 0.483764 44 1 0 -0.934967 11.038160 4.903606 45 1 0 -0.171368 10.052833 6.171526 46 1 0 -0.415536 6.478919 3.655489 47 1 0 -2.191335 6.465060 3.611116 48 1 0 -1.283042 7.385930 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828158 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455268 3.838110 5.507738 2.827812 0.000000 6 N 5.987410 5.141100 6.077853 3.061663 1.348118 7 N 7.641797 5.254448 5.409435 4.440968 2.188837 8 N 2.555512 5.213987 7.458666 2.799587 4.384106 9 N 9.343841 12.639402 13.279071 9.057038 10.180082 10 C 7.260239 5.787312 5.977408 4.017294 2.082093 11 C 6.584133 3.950443 5.078055 3.766726 1.345158 12 C 4.072518 2.987899 5.803115 2.416296 1.449815 13 C 4.022196 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723255 3.831238 5.624572 2.928054 5.027438 16 C 1.734138 4.173686 7.184936 2.957889 4.272066 17 C 1.716966 6.252764 9.556596 5.014982 5.939353 18 C 2.539539 6.282223 8.832142 4.118084 5.355390 19 C 8.188734 11.525861 12.375363 8.027991 9.185183 20 C 3.984525 7.575255 9.555709 4.800778 6.068213 21 C 4.696682 8.645371 10.901418 6.118894 7.058560 22 C 6.071701 9.877397 11.715793 7.007540 7.969320 23 C 6.755381 10.156767 11.317769 6.807940 8.010992 24 C 6.293533 9.271139 10.030408 5.656832 7.155588 25 C 4.977565 7.949346 9.076229 4.519328 6.131935 26 C 5.240796 2.369273 3.620454 2.355725 2.961840 27 C 6.417437 3.621024 2.346354 2.650531 3.586601 28 C 7.575736 4.072242 1.343883 4.036205 4.584342 29 C 7.801796 3.615427 2.349590 4.946933 5.053988 30 C 6.868859 2.344345 3.607688 4.795048 4.629466 31 C 5.549003 1.353487 4.062822 3.679077 3.618721 32 H 8.065520 6.861427 6.600046 4.739159 3.123391 33 H 6.732157 3.330849 4.886835 4.254887 2.134255 34 H 4.165832 4.768315 5.749157 0.974487 3.208522 35 H 2.834386 2.249316 6.202164 3.358433 4.122746 36 H 2.452842 7.155900 10.634503 6.078698 6.864731 37 H 4.417749 8.636845 11.407299 6.614391 7.304931 38 H 6.771129 10.732018 12.757827 8.028025 8.818088 39 H 7.120634 9.729164 9.894336 5.846654 7.485702 40 H 4.918512 7.346172 8.078798 3.670822 5.633232 41 H 6.582534 4.511701 2.585917 2.263209 3.717504 42 H 8.834254 4.505995 2.589134 5.989905 6.016346 43 H 7.291723 2.556625 4.508636 5.761144 5.359454 44 H 4.094886 2.295666 6.138470 3.359540 2.079135 45 H 3.531279 3.836597 6.740429 2.705962 2.048109 46 H 4.207394 4.672499 5.544718 2.582346 5.136043 47 H 3.481057 4.401242 6.593749 3.918550 5.940806 48 H 4.619214 3.528297 4.881609 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480053 6.441604 0.000000 9 N 9.224022 11.339148 7.628601 0.000000 10 C 1.319563 1.359513 5.767891 10.032343 0.000000 11 C 2.201658 1.320655 5.660874 11.374594 2.088853 12 C 2.435475 3.602588 3.348145 10.005445 3.474940 13 C 3.281375 4.363517 2.969818 10.016487 4.256131 14 C 4.615289 5.856740 2.477466 10.048948 5.712046 15 C 5.708672 6.852989 3.164507 10.350894 6.722457 16 C 4.747662 6.427107 1.301697 8.885677 6.006793 17 C 6.097388 8.073801 2.308074 7.753217 7.414493 18 C 5.302296 7.401663 1.381215 6.860055 6.610113 19 C 8.297625 10.464274 6.488057 1.157923 9.187779 20 C 5.691044 7.916400 2.466482 5.385898 6.925256 21 C 6.608409 8.853010 3.731770 4.830890 7.807068 22 C 7.329974 9.584218 4.877060 3.508247 8.427497 23 C 7.240729 9.463024 5.082480 2.596093 8.245800 24 C 6.413307 8.591807 4.250745 3.508571 7.413422 25 C 5.582545 7.775974 2.869328 4.832121 6.708509 26 C 3.968308 4.256370 4.434245 11.372214 4.565967 27 C 4.311125 4.309571 5.216736 11.585269 4.639789 28 C 5.375115 4.839160 6.565203 12.913996 5.453554 29 C 6.067557 5.298171 7.223701 13.977678 6.132609 30 C 5.829436 5.251070 6.683907 13.809466 6.076238 31 C 4.847104 4.747987 5.348180 12.569038 5.340838 32 H 2.099620 2.152030 6.400566 9.769147 1.080735 33 H 3.229964 2.150778 6.133730 12.302813 3.150000 34 H 3.214241 4.975292 1.978812 8.181436 4.336959 35 H 5.108548 6.101513 3.321217 10.943659 6.142898 36 H 6.973728 8.972739 3.350893 7.706277 8.279855 37 H 6.978682 9.172685 4.068941 5.637101 8.202004 38 H 8.164161 10.401701 5.836391 3.487564 9.233980 39 H 6.664958 8.738158 4.893308 3.488211 7.544236 40 H 5.159531 7.245809 2.520735 5.647924 6.255959 41 H 4.110611 4.391353 4.985262 10.809139 4.449006 42 H 7.004077 6.004897 8.298799 14.987981 6.940473 43 H 6.626212 5.929044 7.431468 14.701849 6.849613 44 H 3.264195 3.971170 4.035052 10.905892 4.128818 45 H 2.521363 4.196575 2.733530 9.136773 3.756064 46 H 5.583212 6.871283 2.968469 9.613179 6.584476 47 H 6.623727 7.853548 3.464625 10.531480 7.699704 48 H 6.029653 6.830779 4.169500 11.308948 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956852 2.518805 1.506662 2.483360 17 C 7.216260 4.762566 4.810660 3.914175 4.677928 18 C 6.680771 4.355658 4.268650 3.669757 4.344336 19 C 10.414389 8.933226 8.936983 8.922580 9.254990 20 C 7.407982 5.334037 5.287200 4.936577 5.475529 21 C 8.397061 6.366929 6.524203 6.143356 6.765312 22 C 9.283931 7.446815 7.594078 7.342836 7.879659 23 C 9.285084 7.636630 7.628450 7.536992 7.918472 24 C 8.402440 6.804458 6.607903 6.600024 6.859515 25 C 7.418030 5.607329 5.350916 5.237111 5.548861 26 C 3.205110 2.506558 1.523983 2.531170 3.006519 27 C 3.592664 3.568736 2.536958 3.623769 3.675462 28 C 4.221046 4.698754 3.806972 4.768907 4.683882 29 C 4.521341 5.054382 4.348103 5.121335 5.137511 30 C 4.214364 4.367900 3.843128 4.414494 4.679955 31 C 3.558720 3.090519 2.553833 3.112251 3.643576 32 H 3.132448 4.460836 5.181552 6.618660 7.568242 33 H 1.081515 2.856902 3.537616 4.810538 5.839980 34 H 4.348338 2.645107 1.931030 2.509854 3.072160 35 H 4.877058 2.762447 2.165316 1.092984 2.159909 36 H 8.138789 5.719144 5.868620 4.950110 5.679097 37 H 8.632426 6.514102 6.807161 6.304160 7.042582 38 H 10.122810 8.306488 8.554162 8.274271 8.860749 39 H 8.657385 7.268993 6.957111 7.080300 7.202202 40 H 6.864727 5.126916 4.639029 4.612796 4.771696 41 H 3.905898 3.820642 2.739645 3.875090 3.819100 42 H 5.344982 6.099399 5.431038 6.173129 6.106603 43 H 4.867581 5.044416 4.688193 5.085132 5.397149 44 H 2.736169 1.091211 2.188949 2.810630 4.234436 45 H 3.312051 1.091443 2.178593 2.765428 4.188948 46 H 6.001217 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710426 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400442 26 C 3.861023 6.236337 5.758851 10.319750 6.777578 27 C 4.886776 7.252653 6.585549 10.596699 7.417952 28 C 6.136827 8.537853 7.935594 11.944008 8.799312 29 C 6.574815 8.974327 8.560677 12.968173 9.573898 30 C 5.854474 8.179288 7.946962 12.750439 9.092524 31 C 4.506561 6.813920 6.585651 11.490635 7.752123 32 H 6.802507 8.040140 7.144451 9.017872 7.252911 33 H 5.688169 7.593795 7.199245 11.311184 8.077976 34 H 2.489649 4.245330 3.229472 7.127374 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734927 2.724660 4.588576 2.160809 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776263 4.027366 2.685753 4.597608 2.150682 41 H 4.924990 7.180646 6.337445 9.864256 6.984474 42 H 7.639958 10.041071 9.638793 13.993274 10.647319 43 H 6.488255 8.719924 8.630992 13.624764 9.850624 44 H 3.343056 5.069801 4.941491 9.816844 6.063087 45 H 2.571583 3.923285 3.505729 8.053024 4.429407 46 H 2.756875 4.791219 4.174161 8.553997 5.068685 47 H 2.695099 4.494747 4.395886 9.426986 5.581276 48 H 3.437675 5.711752 5.399204 10.229395 6.521045 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038288 9.086711 9.048656 7.955555 6.740581 27 C 8.739242 9.657340 9.422902 8.216277 7.123873 28 C 10.121149 11.043233 10.791146 9.566185 8.494247 29 C 10.854862 11.876019 11.752673 10.586022 9.433953 30 C 10.305432 11.423969 11.461912 10.391412 9.153712 31 C 8.942458 10.082138 10.175735 9.154182 7.887193 32 H 8.052810 8.508249 8.217761 7.430257 6.913433 33 H 9.089786 10.064348 10.129068 9.234525 8.167978 34 H 5.155277 6.041792 5.873077 4.756903 3.574055 35 H 6.798174 8.069726 8.394617 7.545774 6.169706 36 H 2.924865 4.245393 5.261167 5.279941 4.283624 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762337 7.500634 6.509481 42 H 11.934166 12.945729 12.796269 11.610249 10.478403 43 H 11.013350 12.183940 12.307593 11.286229 10.016515 44 H 7.009629 8.170398 8.489821 7.732964 6.498122 45 H 5.364682 6.456034 6.741609 6.029180 4.846681 46 H 6.425486 7.411158 7.280459 6.125371 4.893968 47 H 6.780650 7.934306 8.075991 7.110793 5.798535 48 H 7.825731 8.926582 8.916010 7.805434 6.523598 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463808 6.245560 7.015985 7.070928 33 H 3.044614 3.538542 3.906571 3.883832 3.429594 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287388 8.326639 9.605391 10.008481 9.166967 37 H 8.326567 9.166309 10.530264 11.147880 10.474734 38 H 10.060623 10.676263 12.062385 12.863772 12.365109 39 H 8.192216 8.270719 9.572510 10.686780 10.632446 40 H 5.931133 6.198622 7.549471 8.541124 8.353965 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917405 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347507 3.694315 4.800465 5.516768 5.290117 47 H 4.007646 4.731059 5.656813 5.990288 5.435599 48 H 2.667873 3.178209 3.938818 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965701 4.924725 0.000000 35 H 2.796606 7.125241 4.720580 3.515376 0.000000 36 H 7.805698 8.861283 8.518289 5.286003 5.201889 37 H 9.093204 8.517760 9.254885 5.684287 6.805401 38 H 11.009675 9.276729 10.904644 7.065819 8.938823 39 H 9.467867 7.465686 9.520406 5.037453 8.088556 40 H 7.143725 6.519455 7.581053 2.783329 5.628343 41 H 3.371838 5.125046 4.127369 3.185703 4.516307 42 H 3.388287 7.774442 4.645844 6.937067 6.028439 43 H 2.134542 7.864232 3.942676 6.556791 4.534058 44 H 2.799575 5.165051 2.694557 3.631028 2.580166 45 H 4.099090 4.604306 3.798732 2.525949 3.094545 46 H 4.288569 7.319560 6.176974 2.624367 3.062927 47 H 4.442129 8.545727 6.759405 3.894343 2.514834 48 H 3.111811 7.776612 5.647063 3.725723 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709167 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753623 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866763 10.172355 7.450350 5.536706 42 H 11.070691 12.230966 13.937821 11.672008 9.566250 43 H 9.655708 11.096940 13.091858 11.581524 9.261078 44 H 5.955852 7.009058 8.972987 8.261394 6.070449 45 H 4.829037 5.474449 7.277471 6.600973 4.538255 46 H 5.804405 6.861108 8.438381 6.353511 4.009329 47 H 5.388505 6.968952 8.867612 7.527561 5.133049 48 H 6.710700 8.105499 9.918295 8.070961 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522801 6.479792 6.126911 4.755448 4.377547 47 H 4.896045 6.910790 6.020251 4.915509 4.848513 48 H 3.518273 5.183750 4.622195 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936585788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000004 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3574. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2348 1315. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 -0.000002965 -0.000001232 2 9 -0.000001009 -0.000001318 -0.000000267 3 9 0.000001011 0.000002918 0.000000933 4 8 0.000000410 0.000000872 0.000000253 5 7 -0.000002048 0.000000700 0.000000874 6 7 -0.000002107 0.000001529 0.000001263 7 7 -0.000002945 0.000002170 0.000001697 8 7 0.000000668 -0.000000911 -0.000000497 9 7 0.000001271 0.000001241 0.000000134 10 6 -0.000002597 0.000002184 0.000001658 11 6 -0.000002471 0.000001194 0.000001171 12 6 -0.000001386 -0.000000245 0.000000302 13 6 -0.000000057 -0.000000024 0.000000044 14 6 0.000000534 -0.000001109 -0.000000627 15 6 0.000001857 -0.000000876 -0.000000885 16 6 0.000000366 -0.000001540 -0.000000761 17 6 0.000000178 -0.000002659 -0.000001137 18 6 0.000000440 -0.000001509 -0.000000791 19 6 0.000001273 0.000000694 0.000000128 20 6 0.000000605 -0.000000930 -0.000000540 21 6 0.000000175 -0.000001431 -0.000000685 22 6 0.000000249 -0.000000867 -0.000000439 23 6 0.000000923 0.000000215 -0.000000224 24 6 0.000001397 0.000000753 -0.000000226 25 6 0.000001190 0.000000171 -0.000000288 26 6 -0.000000010 0.000000405 0.000000176 27 6 0.000000509 0.000001486 0.000000466 28 6 0.000000575 0.000001856 0.000000571 29 6 0.000000056 0.000001193 0.000000497 30 6 -0.000000423 0.000000101 0.000000153 31 6 -0.000000470 -0.000000250 -0.000000004 32 1 -0.000002823 0.000002957 0.000002023 33 1 -0.000002593 0.000000803 0.000001047 34 1 0.000000510 0.000000562 0.000000079 35 1 0.000000114 -0.000001761 -0.000000765 36 1 0.000000040 -0.000003320 -0.000001385 37 1 -0.000000278 -0.000002300 -0.000000872 38 1 0.000000038 -0.000001322 -0.000000528 39 1 0.000001867 0.000001576 0.000000137 40 1 0.000001537 0.000000585 -0.000000184 41 1 0.000000870 0.000002035 0.000000609 42 1 0.000000131 0.000001513 0.000000594 43 1 -0.000000809 -0.000000459 0.000000043 44 1 -0.000001861 -0.000000906 0.000000152 45 1 -0.000001495 -0.000000582 0.000000182 46 1 0.000002273 -0.000000196 -0.000000721 47 1 0.000002300 -0.000001626 -0.000001321 48 1 0.000001959 -0.000000608 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000042 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 71 DE= 3.55D-11 DEPred=-6.12D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00262 0.00318 0.00402 0.00714 Eigenvalues --- 0.00805 0.00937 0.01012 0.01470 0.01654 Eigenvalues --- 0.01757 0.01803 0.01915 0.02018 0.02103 Eigenvalues --- 0.02147 0.02155 0.02175 0.02194 0.02199 Eigenvalues --- 0.02208 0.02211 0.02227 0.02234 0.02246 Eigenvalues --- 0.02264 0.02269 0.02289 0.02375 0.02484 Eigenvalues --- 0.02509 0.02895 0.02974 0.03648 0.04546 Eigenvalues --- 0.04907 0.05100 0.05255 0.05484 0.05574 Eigenvalues --- 0.05664 0.06006 0.06728 0.06922 0.07898 Eigenvalues --- 0.08463 0.08552 0.08944 0.09465 0.12833 Eigenvalues --- 0.14441 0.15560 0.15833 0.15946 0.15974 Eigenvalues --- 0.15992 0.15996 0.16000 0.16006 0.16012 Eigenvalues --- 0.16034 0.16057 0.16420 0.17829 0.18052 Eigenvalues --- 0.19153 0.20092 0.21950 0.21999 0.22111 Eigenvalues --- 0.22823 0.22986 0.23210 0.23658 0.23890 Eigenvalues --- 0.24502 0.24646 0.24854 0.24971 0.25124 Eigenvalues --- 0.25233 0.25541 0.25919 0.26387 0.27887 Eigenvalues --- 0.29297 0.30282 0.30337 0.31157 0.32481 Eigenvalues --- 0.33352 0.34018 0.34532 0.34574 0.34688 Eigenvalues --- 0.34698 0.34958 0.35118 0.35450 0.35484 Eigenvalues --- 0.35504 0.35544 0.35559 0.35627 0.35660 Eigenvalues --- 0.35872 0.35997 0.36197 0.37178 0.38851 Eigenvalues --- 0.39138 0.39609 0.40963 0.42521 0.42609 Eigenvalues --- 0.43613 0.44269 0.45714 0.45826 0.46663 Eigenvalues --- 0.46819 0.47031 0.47281 0.47642 0.48057 Eigenvalues --- 0.48862 0.49518 0.50250 0.52209 0.52735 Eigenvalues --- 0.53540 0.54239 0.55343 0.56441 0.60692 Eigenvalues --- 0.64945 0.68342 1.30419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.04112845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17734162D-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 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -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 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.161758D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947353 6.664807 2 9 0 -2.011679 10.803066 2.889768 3 9 0 2.350251 9.529775 -0.057536 4 8 0 1.107031 8.410688 4.442009 5 7 0 1.134227 11.170548 5.057574 6 7 0 2.182590 10.901243 5.861209 7 7 0 2.702068 12.555210 4.412909 8 7 0 -0.483032 7.355950 6.490643 9 7 0 3.712653 4.225147 12.039504 10 6 0 3.095526 11.755707 5.439681 11 6 0 1.462555 12.152702 4.199072 12 6 0 -0.086747 10.392898 5.137865 13 6 0 -0.045010 9.172791 4.182604 14 6 0 -1.330226 8.307883 4.366044 15 6 0 -1.303500 7.079298 3.446897 16 6 0 -1.463211 7.860771 5.798676 17 6 0 -2.194711 7.255883 8.035748 18 6 0 -0.875990 7.013151 7.769638 19 6 0 2.938075 4.698430 11.320602 20 6 0 0.107489 6.424507 8.696824 21 6 0 -0.142971 6.372157 10.074303 22 6 0 0.779619 5.803995 10.938437 23 6 0 1.975776 5.285888 10.427738 24 6 0 2.242405 5.340301 9.055400 25 6 0 1.310184 5.907551 8.199314 26 6 0 0.060977 9.664509 2.744027 27 6 0 1.175189 9.353315 1.965696 28 6 0 1.265681 9.842701 0.671714 29 6 0 0.286418 10.641200 0.103397 30 6 0 -0.830070 10.957704 0.870897 31 6 0 -0.920391 10.467519 2.162839 32 1 0 4.075870 11.808425 5.891493 33 1 0 0.775099 12.536816 3.457766 34 1 0 0.974040 7.975499 5.303721 35 1 0 -2.195511 8.928137 4.118698 36 1 0 -2.751230 7.051343 8.938291 37 1 0 -1.057055 6.792762 10.479327 38 1 0 0.584430 5.766597 12.004077 39 1 0 3.171400 4.937520 8.667978 40 1 0 1.505822 5.947195 7.134048 41 1 0 1.965560 8.736560 2.373470 42 1 0 0.399753 11.002883 -0.911424 43 1 0 -1.629392 11.578493 0.483754 44 1 0 -0.934970 11.038172 4.903596 45 1 0 -0.171379 10.052847 6.171524 46 1 0 -0.415533 6.478925 3.655494 47 1 0 -2.191332 6.465062 3.611123 48 1 0 -1.283042 7.385932 2.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828163 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660599 4.226024 4.800401 0.000000 5 N 5.455270 3.838118 5.507740 2.827806 0.000000 6 N 5.987402 5.141109 6.077876 3.061669 1.348118 7 N 7.641800 5.254462 5.409428 4.440952 2.188837 8 N 2.555513 5.213989 7.458663 2.799585 4.384105 9 N 9.343841 12.639409 13.279065 9.057038 10.180089 10 C 7.260234 5.787325 5.977424 4.017289 2.082093 11 C 6.584140 3.950455 5.078037 3.766707 1.345158 12 C 4.072522 2.987899 5.803114 2.416295 1.449815 13 C 4.022197 2.863042 4.882981 1.405451 2.479355 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723253 3.831235 5.624570 2.928056 5.027437 16 C 1.734138 4.173687 7.184935 2.957888 4.272065 17 C 1.716966 6.252769 9.556594 5.014981 5.939356 18 C 2.539539 6.282228 8.832139 4.118082 5.355391 19 C 8.188734 11.525868 12.375357 8.027990 9.185190 20 C 3.984525 7.575260 9.555705 4.800776 6.068216 21 C 4.696682 8.645379 10.901416 6.118893 7.058567 22 C 6.071701 9.877405 11.715790 7.007540 7.969328 23 C 6.755381 10.156773 11.317764 6.807940 8.010998 24 C 6.293533 9.271141 10.030400 5.656830 7.155589 25 C 4.977564 7.949347 9.076222 4.519325 6.131935 26 C 5.240798 2.369273 3.620454 2.355725 2.961843 27 C 6.417437 3.621024 2.346354 2.650531 3.586603 28 C 7.575737 4.072242 1.343883 4.036205 4.584345 29 C 7.801798 3.615427 2.349590 4.946933 5.053994 30 C 6.868862 2.344345 3.607688 4.795048 4.629473 31 C 5.549006 1.353487 4.062822 3.679077 3.618728 32 H 8.065511 6.861440 6.600072 4.739158 3.123391 33 H 6.732171 3.330861 4.886793 4.254861 2.134255 34 H 4.165829 4.768315 5.749157 0.974487 3.208518 35 H 2.834387 2.249316 6.202165 3.358433 4.122748 36 H 2.452842 7.155906 10.634502 6.078696 6.864735 37 H 4.417749 8.636855 11.407299 6.614391 7.304939 38 H 6.771130 10.732028 12.757826 8.028026 8.818098 39 H 7.120633 9.729165 9.894325 5.846651 7.485701 40 H 4.918511 7.346170 8.078787 3.670817 5.633226 41 H 6.582534 4.511701 2.585917 2.263210 3.717502 42 H 8.834256 4.505995 2.589134 5.989905 6.016352 43 H 7.291727 2.556625 4.508636 5.761144 5.359462 44 H 4.094898 2.295666 6.138466 3.359539 2.079136 45 H 3.531279 3.836594 6.740431 2.705964 2.048108 46 H 4.207393 4.672496 5.544713 2.582347 5.136040 47 H 3.481055 4.401240 6.593747 3.918550 5.940805 48 H 4.619213 3.528291 4.881608 3.307203 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480048 6.441595 0.000000 9 N 9.224026 11.339143 7.628601 0.000000 10 C 1.319563 1.359513 5.767882 10.032339 0.000000 11 C 2.201658 1.320655 5.660869 11.374595 2.088853 12 C 2.435474 3.602588 3.348150 10.005459 3.474939 13 C 3.281381 4.363511 2.969819 10.016491 4.256132 14 C 4.615291 5.856737 2.477466 10.048947 5.712045 15 C 5.708677 6.852982 3.164506 10.350887 6.722456 16 C 4.747657 6.427103 1.301697 8.885677 6.006787 17 C 6.097379 8.073801 2.308074 7.753217 7.414485 18 C 5.302289 7.401658 1.381215 6.860055 6.610104 19 C 8.297628 10.464269 6.488058 1.157923 9.187774 20 C 5.691039 7.916394 2.466482 5.385898 6.925247 21 C 6.608405 8.853010 3.731770 4.830890 7.807061 22 C 7.329973 9.584218 4.877060 3.508247 8.427492 23 C 7.240729 9.463018 5.082480 2.596094 8.245793 24 C 6.413307 8.591794 4.250744 3.508571 7.413411 25 C 5.582542 7.775961 2.869327 4.832122 6.708498 26 C 3.968321 4.256369 4.434245 11.372215 4.565977 27 C 4.311143 4.309564 5.216733 11.585267 4.639800 28 C 5.375136 4.839158 6.565201 12.913993 5.453570 29 C 6.067577 5.298178 7.223700 13.977677 6.132629 30 C 5.829453 5.251082 6.683907 13.809468 6.076256 31 C 4.847117 4.747997 5.348181 12.569042 5.340853 32 H 2.099620 2.152030 6.400555 9.769138 1.080735 33 H 3.229964 2.150778 6.133727 12.302816 3.150000 34 H 3.214244 4.975277 1.978809 8.181436 4.336953 35 H 5.108548 6.101516 3.321217 10.943660 6.142900 36 H 6.973718 8.972742 3.350893 7.706276 8.279847 37 H 6.978677 9.172690 4.068941 5.637102 8.201999 38 H 8.164161 10.401706 5.836391 3.487564 9.233977 39 H 6.664959 8.738139 4.893308 3.488211 7.544225 40 H 5.159527 7.245789 2.520734 5.647925 6.255944 41 H 4.110629 4.391337 4.985259 10.809135 4.449013 42 H 7.004098 6.004905 8.298797 14.987980 6.940494 43 H 6.626228 5.929062 7.431469 14.701853 6.849633 44 H 3.264193 3.971174 4.035062 10.905910 4.128818 45 H 2.521357 4.196575 2.733536 9.136793 3.756061 46 H 5.583217 6.871270 2.968467 9.613170 6.584473 47 H 6.623729 7.853543 3.464623 10.531470 7.699703 48 H 6.029661 6.830774 4.169498 11.308942 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550138 0.000000 14 C 4.755011 2.547397 1.559967 0.000000 15 C 5.827200 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956855 2.518805 1.506661 2.483360 17 C 7.216267 4.762573 4.810662 3.914174 4.677926 18 C 6.680772 4.355666 4.268652 3.669757 4.344333 19 C 10.414390 8.933239 8.936987 8.922580 9.254984 20 C 7.407982 5.334046 5.287202 4.936576 5.475525 21 C 8.397068 6.366941 6.524206 6.143357 6.765308 22 C 9.283939 7.446829 7.594082 7.342836 7.879654 23 C 9.285085 7.636642 7.628453 7.536991 7.918467 24 C 8.402433 6.804467 6.607904 6.600022 6.859509 25 C 7.418022 5.607336 5.350916 5.237109 5.548856 26 C 3.205102 2.506558 1.523983 2.531169 3.006516 27 C 3.592647 3.568735 2.536958 3.623769 3.675460 28 C 4.221033 4.698754 3.806972 4.768907 4.683880 29 C 4.521337 5.054382 4.348103 5.121334 5.137507 30 C 4.214368 4.367900 3.843128 4.414494 4.679951 31 C 3.558724 3.090519 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181555 6.618660 7.568244 33 H 1.081515 2.856903 3.537602 4.810533 5.839965 34 H 4.348324 2.645109 1.931030 2.509853 3.072160 35 H 4.877061 2.762447 2.165316 1.092984 2.159909 36 H 8.138798 5.719151 5.868622 4.950110 5.679094 37 H 8.632439 6.514115 6.807165 6.304161 7.042579 38 H 10.122822 8.306503 8.554168 8.274272 8.860744 39 H 8.657373 7.269000 6.957111 7.080298 7.202196 40 H 6.864711 5.126919 4.639027 4.612793 4.771690 41 H 3.905875 3.820642 2.739645 3.875090 3.819099 42 H 5.344979 6.099399 5.431038 6.173129 6.106599 43 H 4.867591 5.044417 4.688193 5.085132 5.397145 44 H 2.736176 1.091211 2.188950 2.810634 4.234439 45 H 3.312053 1.091443 2.178593 2.765426 4.188948 46 H 6.001203 4.198179 2.769846 2.164863 1.091992 47 H 6.785708 4.710427 3.502155 2.169655 1.092018 48 H 5.788061 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236338 5.758852 10.319752 6.777578 27 C 4.886776 7.252652 6.585548 10.596697 7.417950 28 C 6.136826 8.537853 7.935593 11.944005 8.799310 29 C 6.574815 8.974328 8.560677 12.968172 9.573897 30 C 5.854474 8.179291 7.946964 12.750442 9.092526 31 C 4.506562 6.813924 6.585653 11.490639 7.752125 32 H 6.802500 8.040127 7.144438 9.017862 7.252896 33 H 5.688170 7.593809 7.199250 11.311187 8.077979 34 H 2.489646 4.245327 3.229469 7.127375 3.830096 35 H 2.120816 4.259074 4.328704 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734927 2.724660 4.588577 2.160808 38 H 6.861880 5.068454 4.649429 2.673531 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776261 4.027365 2.685752 4.597609 2.150682 41 H 4.924989 7.180644 6.337442 9.864252 6.984471 42 H 7.639957 10.041072 9.638792 13.993273 10.647318 43 H 6.488256 8.719928 8.630995 13.624768 9.850627 44 H 3.343065 5.069816 4.941505 9.816862 6.063102 45 H 2.571583 3.923291 3.505738 8.053043 4.429420 46 H 2.756875 4.791216 4.174158 8.553989 5.068680 47 H 2.695098 4.494743 4.395882 9.426976 5.581270 48 H 3.437675 5.711750 5.399201 10.229390 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086714 9.048657 7.955554 6.740579 27 C 8.739242 9.657340 9.422900 8.216272 7.123868 28 C 10.121149 11.043233 10.791144 9.566179 8.494241 29 C 10.854864 11.876021 11.752672 10.586018 9.433949 30 C 10.305437 11.423973 11.461914 10.391410 9.153710 31 C 8.942463 10.082143 10.175738 9.154182 7.887192 32 H 8.052796 8.508237 8.217748 7.430244 6.913419 33 H 9.089798 10.064359 10.129071 9.234518 8.167970 34 H 5.155276 6.041792 5.873076 4.756901 3.574053 35 H 6.798176 8.069728 8.394618 7.545774 6.169706 36 H 2.924865 4.245392 5.261167 5.279941 4.283624 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130446 8.762333 7.500627 6.509475 42 H 11.934168 12.945730 12.796268 11.610245 10.478398 43 H 11.013356 12.183946 12.307596 11.286229 10.016514 44 H 7.009649 8.170418 8.489838 7.732976 6.498134 45 H 5.364697 6.456052 6.741627 6.029195 4.846694 46 H 6.425480 7.411151 7.280452 6.125364 4.893962 47 H 6.780643 7.934298 8.075982 7.110785 5.798528 48 H 7.825728 8.926577 8.916005 7.805429 6.523593 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533740 5.463826 6.245584 7.016011 7.070951 33 H 3.044591 3.538506 3.906534 3.883807 3.429584 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969706 5.021673 4.065929 36 H 7.287390 8.326639 9.605391 10.008483 9.166971 37 H 8.326572 9.166311 10.530266 11.147884 10.474741 38 H 10.060628 10.676264 12.062386 12.863776 12.365115 39 H 8.192213 8.270712 9.572502 10.686773 10.632443 40 H 5.931128 6.198614 7.549462 8.541116 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917401 4.969033 4.034865 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347504 3.694311 4.800460 5.516762 5.290112 47 H 4.007645 4.731057 5.656811 5.990286 5.435596 48 H 2.667871 3.178208 3.938815 4.281180 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376794 0.000000 33 H 2.972122 4.165174 0.000000 34 H 4.434431 4.965697 4.924707 0.000000 35 H 2.796607 7.125242 4.720584 3.515375 0.000000 36 H 7.805702 8.861269 8.518307 5.286000 5.201890 37 H 9.093212 8.517747 9.254905 5.684286 6.805404 38 H 11.009683 9.276718 10.904661 7.065819 8.938826 39 H 9.467865 7.465672 9.520391 5.037452 8.088554 40 H 7.143721 6.519440 7.581035 2.783325 5.628340 41 H 3.371839 5.125060 4.127328 3.185702 4.516308 42 H 3.388287 7.774472 4.645821 6.937067 6.028440 43 H 2.134542 7.864256 3.942677 6.556791 4.534059 44 H 2.799572 5.165050 2.694567 3.631031 2.580170 45 H 4.099088 4.604302 3.798737 2.525954 3.094540 46 H 4.288565 7.319560 6.176952 2.624366 3.062927 47 H 4.442126 8.545726 6.759395 3.894341 2.514834 48 H 3.111806 7.776620 5.647044 3.725724 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753623 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866763 10.172354 7.450341 5.536697 42 H 11.070693 12.230970 13.937824 11.672000 9.566242 43 H 9.655713 11.096949 13.091867 11.581521 9.261073 44 H 5.955868 7.009079 8.973010 8.261404 6.070455 45 H 4.829043 5.474463 7.277490 6.600987 4.538263 46 H 5.804402 6.861103 8.438374 6.353503 4.009323 47 H 5.388500 6.968946 8.867603 7.527553 5.133043 48 H 6.710697 8.105496 9.918291 8.070955 5.680758 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484643 5.966338 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522798 6.479787 6.126906 4.755450 4.377549 47 H 4.896044 6.910787 6.020248 4.915513 4.848512 48 H 3.518274 5.183745 4.622189 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936064713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000069 -0.000002935 -0.000001215 2 9 -0.000001011 -0.000001306 -0.000000258 3 9 0.000001039 0.000002902 0.000000894 4 8 0.000000549 0.000000781 0.000000216 5 7 -0.000002047 0.000000740 0.000000993 6 7 -0.000001949 0.000001219 0.000001002 7 7 -0.000002869 0.000002215 0.000001849 8 7 0.000000496 -0.000000894 -0.000000589 9 7 0.000001293 0.000001246 0.000000169 10 6 -0.000002675 0.000002333 0.000001602 11 6 -0.000002607 0.000001254 0.000001283 12 6 -0.000001382 -0.000000309 0.000000248 13 6 -0.000000228 0.000000004 0.000000130 14 6 0.000000663 -0.000001000 -0.000000607 15 6 0.000001773 -0.000000917 -0.000000872 16 6 0.000000470 -0.000001650 -0.000000735 17 6 0.000000110 -0.000002652 -0.000001136 18 6 0.000000436 -0.000001501 -0.000000777 19 6 0.000000954 0.000000886 -0.000000172 20 6 0.000000595 -0.000000897 -0.000000585 21 6 0.000000213 -0.000001544 -0.000000539 22 6 0.000000437 -0.000000880 -0.000000526 23 6 0.000001070 0.000000134 -0.000000138 24 6 0.000001295 0.000000727 0.000000027 25 6 0.000001369 0.000000140 -0.000000279 26 6 0.000000005 0.000000414 0.000000098 27 6 0.000000521 0.000001439 0.000000471 28 6 0.000000501 0.000001875 0.000000630 29 6 0.000000082 0.000001222 0.000000465 30 6 -0.000000379 0.000000111 0.000000165 31 6 -0.000000466 -0.000000280 -0.000000029 32 1 -0.000002821 0.000002920 0.000001995 33 1 -0.000002608 0.000000901 0.000001075 34 1 0.000000484 0.000000598 0.000000059 35 1 0.000000115 -0.000001745 -0.000000752 36 1 0.000000029 -0.000003296 -0.000001372 37 1 -0.000000283 -0.000002282 -0.000000844 38 1 0.000000027 -0.000001283 -0.000000566 39 1 0.000001840 0.000001573 0.000000115 40 1 0.000001541 0.000000546 -0.000000198 41 1 0.000000845 0.000002034 0.000000613 42 1 0.000000139 0.000001518 0.000000605 43 1 -0.000000823 -0.000000443 0.000000059 44 1 -0.000001877 -0.000000932 0.000000161 45 1 -0.000001498 -0.000000545 0.000000169 46 1 0.000002275 -0.000000179 -0.000000730 47 1 0.000002321 -0.000001628 -0.000001340 48 1 0.000001966 -0.000000636 -0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000078 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 72 DE= 7.73D-12 DEPred=-7.16D-12 R=-1.08D+00 Trust test=-1.08D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00262 0.00318 0.00449 0.00583 Eigenvalues --- 0.00736 0.00954 0.01029 0.01523 0.01656 Eigenvalues --- 0.01776 0.01829 0.01915 0.02018 0.02103 Eigenvalues --- 0.02147 0.02157 0.02176 0.02193 0.02200 Eigenvalues --- 0.02209 0.02211 0.02229 0.02234 0.02247 Eigenvalues --- 0.02261 0.02269 0.02287 0.02375 0.02486 Eigenvalues --- 0.02591 0.02778 0.02975 0.03646 0.04545 Eigenvalues --- 0.04883 0.05073 0.05236 0.05445 0.05572 Eigenvalues --- 0.05664 0.05989 0.06730 0.06975 0.07837 Eigenvalues --- 0.08426 0.08507 0.08928 0.09418 0.12766 Eigenvalues --- 0.14336 0.15518 0.15831 0.15937 0.15975 Eigenvalues --- 0.15990 0.15996 0.16000 0.16005 0.16013 Eigenvalues --- 0.16034 0.16054 0.16385 0.17828 0.18039 Eigenvalues --- 0.19066 0.19930 0.21948 0.22016 0.22078 Eigenvalues --- 0.22783 0.22973 0.23212 0.23639 0.23841 Eigenvalues --- 0.24534 0.24647 0.24857 0.24962 0.25137 Eigenvalues --- 0.25292 0.25514 0.25945 0.26383 0.27861 Eigenvalues --- 0.29307 0.30173 0.30337 0.31101 0.32535 Eigenvalues --- 0.33333 0.33971 0.34542 0.34571 0.34683 Eigenvalues --- 0.34695 0.34970 0.35111 0.35434 0.35482 Eigenvalues --- 0.35503 0.35546 0.35557 0.35609 0.35655 Eigenvalues --- 0.35873 0.35995 0.36188 0.37052 0.38969 Eigenvalues --- 0.39172 0.39482 0.40931 0.42522 0.42599 Eigenvalues --- 0.43691 0.44353 0.45676 0.45827 0.46631 Eigenvalues --- 0.46865 0.47121 0.47334 0.47641 0.48049 Eigenvalues --- 0.48930 0.49484 0.50200 0.51585 0.52595 Eigenvalues --- 0.53520 0.54279 0.55431 0.56458 0.60708 Eigenvalues --- 0.64957 0.68414 1.30385 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.37746859D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20363102D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.616601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947322 6.664789 2 9 0 -2.011667 10.803076 2.889785 3 9 0 2.350253 9.529789 -0.057536 4 8 0 1.107031 8.410656 4.441993 5 7 0 1.134232 11.170526 5.057581 6 7 0 2.182630 10.901186 5.861160 7 7 0 2.702037 12.555234 4.412926 8 7 0 -0.483038 7.355930 6.490632 9 7 0 3.712661 4.225213 12.039529 10 6 0 3.095543 11.755678 5.439639 11 6 0 1.462519 12.152727 4.199118 12 6 0 -0.086734 10.392866 5.137880 13 6 0 -0.045006 9.172771 4.182602 14 6 0 -1.330228 8.307870 4.366033 15 6 0 -1.303512 7.079292 3.446874 16 6 0 -1.463217 7.860747 5.798662 17 6 0 -2.194720 7.255857 8.035732 18 6 0 -0.875997 7.013132 7.769626 19 6 0 2.938080 4.698479 11.320620 20 6 0 0.107483 6.424502 8.696819 21 6 0 -0.142966 6.372191 10.074302 22 6 0 0.779628 5.804048 10.938443 23 6 0 1.975777 5.285919 10.427748 24 6 0 2.242395 5.340289 9.055406 25 6 0 1.310172 5.907524 8.199312 26 6 0 0.060983 9.664508 2.744031 27 6 0 1.175192 9.353314 1.965696 28 6 0 1.265686 9.842716 0.671719 29 6 0 0.286430 10.641229 0.103412 30 6 0 -0.830056 10.957732 0.870917 31 6 0 -0.920380 10.467531 2.162852 32 1 0 4.075904 11.808379 5.891415 33 1 0 0.775029 12.536877 3.457861 34 1 0 0.974045 7.975471 5.303708 35 1 0 -2.195509 8.928132 4.118693 36 1 0 -2.751241 7.051316 8.938274 37 1 0 -1.057042 6.792817 10.479323 38 1 0 0.584449 5.766684 12.004086 39 1 0 3.171383 4.937490 8.667987 40 1 0 1.505801 5.947137 7.134043 41 1 0 1.965558 8.736549 2.373462 42 1 0 0.399768 11.002924 -0.911404 43 1 0 -1.629374 11.578531 0.483782 44 1 0 -0.934964 11.038138 4.903631 45 1 0 -0.171354 10.052801 6.171535 46 1 0 -0.415548 6.478912 3.655464 47 1 0 -2.191348 6.465061 3.611095 48 1 0 -1.283053 7.385936 2.398704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828163 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660605 4.226027 4.800398 0.000000 5 N 5.455279 3.838104 5.507735 2.827821 0.000000 6 N 5.987436 5.141092 6.077811 3.061649 1.348118 7 N 7.641806 5.254429 5.409445 4.440993 2.188837 8 N 2.555513 5.213983 7.458666 2.799586 4.384100 9 N 9.343840 12.639385 13.279069 9.057030 10.180042 10 C 7.260261 5.787296 5.977371 4.017294 2.082093 11 C 6.584134 3.950428 5.078087 3.766757 1.345158 12 C 4.072525 2.987904 5.803116 2.416297 1.449814 13 C 4.022199 2.863045 4.882981 1.405451 2.479358 14 C 2.842614 2.978208 5.882771 2.440608 3.840130 15 C 3.723250 3.831240 5.624573 2.928055 5.027441 16 C 1.734139 4.173687 7.184936 2.957892 4.272070 17 C 1.716966 6.252763 9.556596 5.014985 5.939355 18 C 2.539539 6.282219 8.832141 4.118084 5.355383 19 C 8.188733 11.525845 12.375360 8.027983 9.185146 20 C 3.984525 7.575247 9.555708 4.800776 6.068196 21 C 4.696682 8.645350 10.901408 6.118883 7.058522 22 C 6.071701 9.877374 11.715783 7.007529 7.969276 23 C 6.755381 10.156753 11.317767 6.807934 8.010961 24 C 6.293533 9.271136 10.030416 5.656835 7.155577 25 C 4.977565 7.949347 9.076239 4.519334 6.131934 26 C 5.240799 2.369274 3.620454 2.355724 2.961836 27 C 6.417439 3.621025 2.346354 2.650528 3.586599 28 C 7.575738 4.072242 1.343883 4.036203 4.584337 29 C 7.801798 3.615427 2.349590 4.946931 5.053980 30 C 6.868863 2.344344 3.607688 4.795048 4.629456 31 C 5.549007 1.353488 4.062822 3.679078 3.618714 32 H 8.065548 6.861410 6.599989 4.739151 3.123391 33 H 6.732147 3.330833 4.886914 4.254931 2.134255 34 H 4.165841 4.768318 5.749156 0.974486 3.208522 35 H 2.834386 2.249318 6.202164 3.358433 4.122744 36 H 2.452842 7.155900 10.634504 6.078701 6.864734 37 H 4.417749 8.636816 11.407282 6.614376 7.304882 38 H 6.771129 10.731988 12.757812 8.028009 8.818033 39 H 7.120634 9.729169 9.894353 5.846662 7.485703 40 H 4.918513 7.346187 8.078819 3.670842 5.633254 41 H 6.582535 4.511701 2.585918 2.263205 3.717505 42 H 8.834257 4.505995 2.589134 5.989903 6.016337 43 H 7.291726 2.556624 4.508636 5.761144 5.359443 44 H 4.094880 2.295674 6.138480 3.359540 2.079134 45 H 3.531293 3.836607 6.740428 2.705960 2.048111 46 H 4.207391 4.672500 5.544717 2.582346 5.136048 47 H 3.481049 4.401244 6.593751 3.918550 5.940809 48 H 4.619210 3.528298 4.881612 3.307202 5.218814 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480051 6.441608 0.000000 9 N 9.223983 11.339122 7.628600 0.000000 10 C 1.319563 1.359513 5.767894 10.032312 0.000000 11 C 2.201658 1.320655 5.660873 11.374562 2.088853 12 C 2.435475 3.602588 3.348129 10.005404 3.474939 13 C 3.281362 4.363525 2.969812 10.016471 4.256125 14 C 4.615286 5.856745 2.477467 10.048948 5.712045 15 C 5.708664 6.853001 3.164517 10.350917 6.722454 16 C 4.747671 6.427116 1.301697 8.885677 6.006803 17 C 6.097408 8.073806 2.308074 7.753216 7.414511 18 C 5.302302 7.401666 1.381215 6.860055 6.610122 19 C 8.297589 10.464251 6.488057 1.157923 9.187753 20 C 5.691037 7.916396 2.466483 5.385897 6.925256 21 C 6.608385 8.852979 3.731767 4.830889 7.807046 22 C 7.329941 9.584182 4.877058 3.508246 8.427468 23 C 7.240701 9.463006 5.082480 2.596093 8.245781 24 C 6.413295 8.591817 4.250748 3.508571 7.413423 25 C 5.582544 7.775992 2.869332 4.832121 6.708521 26 C 3.968282 4.256369 4.434242 11.372202 4.565945 27 C 4.311089 4.309580 5.216734 11.585262 4.639761 28 C 5.375077 4.839162 6.565203 12.913990 5.453518 29 C 6.067521 5.298158 7.223700 13.977668 6.132571 30 C 5.829408 5.251049 6.683905 13.809453 6.076205 31 C 4.847083 4.747972 5.348178 12.569023 5.340814 32 H 2.099619 2.152030 6.400571 9.769118 1.080735 33 H 3.229964 2.150778 6.133729 12.302783 3.150000 34 H 3.214225 4.975307 1.978815 8.181426 4.336957 35 H 5.108546 6.101508 3.321215 10.943654 6.142894 36 H 6.973752 8.972743 3.350894 7.706274 8.279876 37 H 6.978653 9.172639 4.068935 5.637100 8.201974 38 H 8.164119 10.401649 5.836387 3.487564 9.233938 39 H 6.664952 8.738184 4.893314 3.488211 7.544248 40 H 5.159548 7.245855 2.520745 5.647924 6.255992 41 H 4.110574 4.391375 4.985260 10.809134 4.448983 42 H 7.004040 6.004881 8.298798 14.987972 6.940431 43 H 6.626188 5.929017 7.431466 14.701833 6.849579 44 H 3.264201 3.971164 4.035029 10.905843 4.128820 45 H 2.521375 4.196576 2.733510 9.136723 3.756072 46 H 5.583201 6.871301 2.968483 9.613210 6.584474 47 H 6.623722 7.853557 3.464636 10.531512 7.699703 48 H 6.029639 6.830789 4.169509 11.308972 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525583 0.000000 13 C 3.339617 1.550138 0.000000 14 C 4.755021 2.547397 1.559967 0.000000 15 C 5.827224 3.914054 2.551036 1.534591 0.000000 16 C 5.435032 2.956850 2.518805 1.506662 2.483361 17 C 7.216255 4.762560 4.810659 3.914175 4.677932 18 C 6.680765 4.355643 4.268645 3.669757 4.344345 19 C 10.414360 8.933186 8.936968 8.922580 9.255013 20 C 7.407969 5.334012 5.287191 4.936577 5.475544 21 C 8.397021 6.366887 6.524184 6.143353 6.765328 22 C 9.283888 7.446769 7.594057 7.342833 7.879679 23 C 9.285060 7.636594 7.628436 7.536992 7.918493 24 C 8.402443 6.804438 6.607900 6.600029 6.859535 25 C 7.418040 5.607317 5.350916 5.237118 5.548879 26 C 3.205124 2.506559 1.523983 2.531170 3.006522 27 C 3.592693 3.568736 2.536958 3.623769 3.675464 28 C 4.221071 4.698755 3.806973 4.768908 4.683884 29 C 4.521351 5.054384 4.348104 5.121336 5.137513 30 C 4.214360 4.367903 3.843130 4.414496 4.679958 31 C 3.558718 3.090523 2.553835 3.112253 3.643578 32 H 3.132447 4.460835 5.181541 6.618657 7.568234 33 H 1.081515 2.856901 3.537643 4.810549 5.840007 34 H 4.348356 2.645100 1.931029 2.509860 3.072171 35 H 4.877054 2.762448 2.165317 1.092984 2.159909 36 H 8.138782 5.719139 5.868619 4.950111 5.679100 37 H 8.632370 6.514051 6.807136 6.304152 7.042596 38 H 10.122751 8.306433 8.554137 8.274266 8.860769 39 H 8.657404 7.268982 6.957114 7.080308 7.202224 40 H 6.864766 5.126923 4.639044 4.612808 4.771712 41 H 3.905936 3.820641 2.739644 3.875088 3.819101 42 H 5.344990 6.099401 5.431039 6.173131 6.106606 43 H 4.867568 5.044419 4.688195 5.085133 5.397152 44 H 2.736160 1.091211 2.188949 2.810624 4.234433 45 H 3.312048 1.091443 2.178593 2.765431 4.188951 46 H 6.001239 4.198179 2.769847 2.164864 1.091992 47 H 6.785725 4.710427 3.502156 2.169656 1.092017 48 H 5.788087 4.239799 2.812087 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474248 4.227974 0.000000 21 C 4.715927 3.024290 2.501934 3.721218 1.401043 22 C 5.973083 4.402299 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539914 4.939345 3.765103 2.455014 2.421146 25 C 4.155705 3.758860 2.487234 3.722155 1.400442 26 C 3.861024 6.236336 5.758848 10.319739 6.777572 27 C 4.886777 7.252653 6.585548 10.596692 7.417949 28 C 6.136828 8.537853 7.935593 11.944001 8.799310 29 C 6.574816 8.974327 8.560675 12.968164 9.573894 30 C 5.854475 8.179288 7.946960 12.750427 9.092519 31 C 4.506563 6.813920 6.585648 11.490622 7.752116 32 H 6.802519 8.040167 7.144466 9.017849 7.252916 33 H 5.688171 7.593779 7.199233 11.311156 8.077959 34 H 2.489656 4.245335 3.229474 7.127366 3.830096 35 H 2.120815 4.259072 4.328701 9.803645 5.703611 36 H 3.488746 1.079877 2.209917 6.601498 2.936579 37 H 4.818096 2.734933 2.724660 4.588576 2.160809 38 H 6.861875 5.068457 4.649429 2.673530 3.405619 39 H 6.185303 5.879595 4.636445 2.673578 3.405806 40 H 3.776270 4.027362 2.685754 4.597608 2.150683 41 H 4.924990 7.180645 6.337444 9.864251 6.984472 42 H 7.639959 10.041072 9.638791 13.993265 10.647316 43 H 6.488256 8.719924 8.630989 13.624750 9.850617 44 H 3.343044 5.069782 4.941465 9.816797 6.063053 45 H 2.571584 3.923281 3.505710 8.052976 4.429375 46 H 2.756877 4.791225 4.174174 8.554027 5.068706 47 H 2.695100 4.494750 4.395897 9.427015 5.581295 48 H 3.437676 5.711755 5.399212 10.229418 6.521059 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038272 9.086693 9.048646 7.955556 6.740586 27 C 8.739230 9.657327 9.422897 8.216282 7.123880 28 C 10.121137 11.043220 10.791142 9.566191 8.494255 29 C 10.854847 11.876004 11.752666 10.586026 9.433960 30 C 10.305415 11.423950 11.461902 10.391413 9.153718 31 C 8.942439 10.082118 10.175723 9.154182 7.887197 32 H 8.052797 8.508227 8.217746 7.430261 6.913448 33 H 9.089739 10.064299 10.129043 9.234530 8.167989 34 H 5.155268 6.041781 5.873070 4.756903 3.574060 35 H 6.798165 8.069718 8.394613 7.545777 6.169710 36 H 2.924871 4.245396 5.261165 5.279936 4.283619 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875928 39 H 3.875693 3.409749 2.155837 1.084140 2.150518 40 H 3.397679 3.875727 3.392135 2.145336 1.083807 41 H 8.327004 9.130438 8.762333 7.500640 6.509489 42 H 11.934152 12.945713 12.796263 11.610254 10.478411 43 H 11.013331 12.183919 12.307581 11.286230 10.016519 44 H 7.009576 8.170342 8.489777 7.732937 6.498103 45 H 5.364633 6.455980 6.741564 6.029151 4.846660 46 H 6.425509 7.411186 7.280488 6.125397 4.893991 47 H 6.780674 7.934335 8.076018 7.110816 5.798554 48 H 7.825745 8.926600 8.916031 7.805456 6.523617 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533697 5.463767 6.245509 7.015934 7.070887 33 H 3.044655 3.538610 3.906641 3.883882 3.429618 34 H 3.199762 3.616800 5.002697 5.884060 5.638998 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287388 8.326639 9.605392 10.008481 9.166967 37 H 8.326544 9.166290 10.530245 11.147857 10.474708 38 H 10.060600 10.676244 12.062366 12.863749 12.365083 39 H 8.192224 8.270731 9.572524 10.686792 10.632456 40 H 5.931151 6.198642 7.549492 8.541144 8.353984 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746387 3.990344 4.917415 4.969047 4.034879 45 H 3.457244 4.471191 5.688339 6.113749 5.417503 46 H 3.347508 3.694315 4.800465 5.516768 5.290118 47 H 4.007649 4.731061 5.656816 5.990292 5.435604 48 H 2.667878 3.178214 3.938822 4.281188 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376747 0.000000 33 H 2.972146 4.165173 0.000000 34 H 4.434432 4.965694 4.924752 0.000000 35 H 2.796608 7.125237 4.720576 3.515380 0.000000 36 H 7.805698 8.861315 8.518268 5.286009 5.201888 37 H 9.093178 8.517741 9.254817 5.684275 6.805387 38 H 11.009649 9.276696 10.904577 7.065805 8.938812 39 H 9.467875 7.465697 9.520431 5.037459 8.088562 40 H 7.143743 6.519488 7.581096 2.783349 5.628354 41 H 3.371838 5.125007 4.127442 3.185699 4.516306 42 H 3.388287 7.774386 4.645892 6.937066 6.028441 43 H 2.134542 7.864192 3.942680 6.556792 4.534060 44 H 2.799584 5.165054 2.694539 3.631020 2.580161 45 H 4.099095 4.604316 3.798723 2.525938 3.094551 46 H 4.288569 7.319552 6.177011 2.624379 3.062926 47 H 4.442132 8.545722 6.759425 3.894354 2.514834 48 H 3.111814 7.776597 5.647098 3.725734 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304770 0.000000 38 H 4.709173 2.464213 0.000000 39 H 6.294345 4.960116 4.302249 0.000000 40 H 4.753615 4.298166 4.959715 2.479220 0.000000 41 H 8.257419 8.866746 10.172340 7.450363 5.536726 42 H 11.070692 12.230943 13.937798 11.672021 9.566270 43 H 9.655708 11.096912 13.091829 11.581532 9.261096 44 H 5.955834 7.008994 8.972921 8.261378 6.070450 45 H 4.829034 5.474393 7.277410 6.600952 4.538254 46 H 5.804411 6.861129 8.438409 6.353537 4.009349 47 H 5.388507 6.968976 8.867643 7.527583 5.133061 48 H 6.710702 8.105509 9.918313 8.070985 5.680783 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528890 0.000000 44 H 4.484650 5.966353 4.506583 0.000000 45 H 4.552392 7.169166 6.066647 1.778080 0.000000 46 H 3.522800 6.479793 6.126912 4.755444 4.377548 47 H 4.896045 6.910795 6.020256 4.915504 4.848516 48 H 3.518276 5.183754 4.622198 4.442342 4.752084 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939201437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000063 -0.000008 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2914 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000279 -0.000003051 -0.000001305 2 9 -0.000000829 -0.000001340 -0.000000131 3 9 0.000001177 0.000002913 0.000000809 4 8 0.000000176 0.000000934 0.000000268 5 7 -0.000002027 0.000000646 0.000000790 6 7 -0.000002030 0.000001558 0.000000888 7 7 -0.000002552 0.000001722 0.000001459 8 7 0.000000614 -0.000001020 -0.000000537 9 7 0.000001093 0.000001330 -0.000000050 10 6 -0.000002764 0.000002463 0.000002181 11 6 -0.000002803 0.000001286 0.000001501 12 6 -0.000001597 -0.000000496 0.000000156 13 6 0.000000076 0.000000397 -0.000000503 14 6 0.000000474 -0.000001652 -0.000000603 15 6 0.000002206 -0.000000519 -0.000000755 16 6 0.000000452 -0.000001227 -0.000000798 17 6 0.000000198 -0.000002666 -0.000001081 18 6 0.000000481 -0.000001496 -0.000000553 19 6 0.000001590 0.000000524 0.000000466 20 6 0.000000847 -0.000001087 -0.000000581 21 6 0.000000275 -0.000001234 -0.000001065 22 6 0.000000682 -0.000001210 -0.000000601 23 6 0.000000618 0.000000357 -0.000000309 24 6 0.000001503 0.000000770 0.000000200 25 6 0.000000519 0.000000300 -0.000000207 26 6 -0.000000229 0.000000305 0.000000306 27 6 0.000000555 0.000001583 0.000000426 28 6 0.000000240 0.000001872 0.000000933 29 6 0.000000335 0.000001114 0.000000273 30 6 -0.000000478 0.000000056 0.000000242 31 6 -0.000000478 -0.000000315 0.000000362 32 1 -0.000002818 0.000003010 0.000001958 33 1 -0.000002644 0.000000749 0.000000938 34 1 0.000000474 0.000000391 0.000000200 35 1 0.000000093 -0.000001628 -0.000000844 36 1 0.000000031 -0.000003336 -0.000001419 37 1 -0.000000405 -0.000002292 -0.000000925 38 1 0.000000081 -0.000001360 -0.000000578 39 1 0.000001783 0.000001618 0.000000184 40 1 0.000001503 0.000000682 -0.000000278 41 1 0.000000877 0.000002092 0.000000492 42 1 0.000000069 0.000001524 0.000000602 43 1 -0.000000794 -0.000000460 -0.000000025 44 1 -0.000001897 -0.000000702 -0.000000062 45 1 -0.000001310 -0.000000647 0.000000294 46 1 0.000002223 -0.000000202 -0.000000721 47 1 0.000002169 -0.000001685 -0.000001282 48 1 0.000001962 -0.000000571 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000151 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 24 73 DE= 2.27D-12 DEPred=-4.62D-11 R=-4.93D-02 Trust test=-4.93D-02 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00259 0.00277 0.00387 0.00549 Eigenvalues --- 0.00740 0.00905 0.01017 0.01502 0.01653 Eigenvalues --- 0.01758 0.01805 0.01919 0.02016 0.02103 Eigenvalues --- 0.02147 0.02155 0.02174 0.02193 0.02199 Eigenvalues --- 0.02209 0.02211 0.02228 0.02234 0.02247 Eigenvalues --- 0.02261 0.02269 0.02287 0.02371 0.02487 Eigenvalues --- 0.02550 0.02901 0.02976 0.03649 0.04544 Eigenvalues --- 0.04876 0.04990 0.05184 0.05502 0.05583 Eigenvalues --- 0.05662 0.06005 0.06715 0.06884 0.07252 Eigenvalues --- 0.08106 0.08513 0.08910 0.09418 0.12615 Eigenvalues --- 0.14228 0.15504 0.15823 0.15952 0.15973 Eigenvalues --- 0.15991 0.15996 0.16000 0.16005 0.16012 Eigenvalues --- 0.16032 0.16053 0.16385 0.17721 0.18040 Eigenvalues --- 0.19100 0.19965 0.21948 0.22005 0.22116 Eigenvalues --- 0.22571 0.22935 0.23220 0.23674 0.23844 Eigenvalues --- 0.24502 0.24652 0.24844 0.24944 0.25111 Eigenvalues --- 0.25249 0.25567 0.25936 0.26295 0.27665 Eigenvalues --- 0.29280 0.30279 0.30395 0.30977 0.32667 Eigenvalues --- 0.33335 0.33915 0.34502 0.34574 0.34643 Eigenvalues --- 0.34707 0.34867 0.35081 0.35432 0.35482 Eigenvalues --- 0.35503 0.35545 0.35556 0.35601 0.35661 Eigenvalues --- 0.35880 0.36005 0.36193 0.36731 0.38706 Eigenvalues --- 0.39164 0.39442 0.41203 0.42539 0.42669 Eigenvalues --- 0.43690 0.44380 0.45554 0.45817 0.46610 Eigenvalues --- 0.46964 0.47124 0.47285 0.47626 0.48066 Eigenvalues --- 0.49048 0.49440 0.50079 0.51591 0.52428 Eigenvalues --- 0.53523 0.54281 0.55698 0.56730 0.60970 Eigenvalues --- 0.64920 0.68375 1.30494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.65684839D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39534048D-03 Quartic linear search produced a step of -0.48692. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11151 0.00000 -0.00000 0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85967 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 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0.00000 -0.00000 0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 0.00000 0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A72 2.06799 0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 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D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.474787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963074 7.947319 6.664792 2 9 0 -2.011667 10.803080 2.889786 3 9 0 2.350243 9.529779 -0.057542 4 8 0 1.107028 8.410660 4.441994 5 7 0 1.134241 11.170526 5.057575 6 7 0 2.182627 10.901197 5.861173 7 7 0 2.702063 12.555213 4.412914 8 7 0 -0.483036 7.355944 6.490640 9 7 0 3.712662 4.225207 12.039528 10 6 0 3.095550 11.755676 5.439648 11 6 0 1.462545 12.152709 4.199097 12 6 0 -0.086731 10.392876 5.137874 13 6 0 -0.045008 9.172777 4.182601 14 6 0 -1.330230 8.307879 4.366039 15 6 0 -1.303520 7.079300 3.446882 16 6 0 -1.463216 7.860758 5.798669 17 6 0 -2.194722 7.255852 8.035733 18 6 0 -0.875997 7.013137 7.769631 19 6 0 2.938081 4.698475 11.320620 20 6 0 0.107484 6.424505 8.696823 21 6 0 -0.142984 6.372152 10.074300 22 6 0 0.779610 5.804006 10.938440 23 6 0 1.975778 5.285917 10.427749 24 6 0 2.242415 5.340332 9.055413 25 6 0 1.310191 5.907568 8.199320 26 6 0 0.060979 9.664507 2.744029 27 6 0 1.175186 9.353310 1.965692 28 6 0 1.265678 9.842708 0.671714 29 6 0 0.286420 10.641221 0.103407 30 6 0 -0.830062 10.957727 0.870913 31 6 0 -0.920384 10.467531 2.162851 32 1 0 4.075905 11.808380 5.891437 33 1 0 0.775068 12.536847 3.457823 34 1 0 0.974041 7.975476 5.303710 35 1 0 -2.195511 8.928142 4.118700 36 1 0 -2.751245 7.051305 8.938273 37 1 0 -1.057076 6.792744 10.479319 38 1 0 0.584415 5.766607 12.004079 39 1 0 3.171418 4.937564 8.667997 40 1 0 1.505835 5.947213 7.134055 41 1 0 1.965553 8.736546 2.373457 42 1 0 0.399756 11.002912 -0.911411 43 1 0 -1.629381 11.578526 0.483778 44 1 0 -0.934956 11.038152 4.903620 45 1 0 -0.171353 10.052816 6.171530 46 1 0 -0.415557 6.478917 3.655471 47 1 0 -2.191357 6.465071 3.611107 48 1 0 -1.283063 7.385942 2.398712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828169 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660606 4.226025 4.800400 0.000000 5 N 5.455292 3.838107 5.507734 2.827816 0.000000 6 N 5.987439 5.141096 6.077835 3.061659 1.348118 7 N 7.641820 5.254440 5.409437 4.440980 2.188837 8 N 2.555513 5.213982 7.458667 2.799585 4.384096 9 N 9.343841 12.639389 13.279073 9.057034 10.180048 10 C 7.260267 5.787306 5.977391 4.017296 2.082093 11 C 6.584153 3.950437 5.078066 3.766739 1.345158 12 C 4.072539 2.987900 5.803114 2.416297 1.449815 13 C 4.022204 2.863043 4.882980 1.405451 2.479357 14 C 2.842612 2.978206 5.882771 2.440607 3.840129 15 C 3.723241 3.831236 5.624573 2.928055 5.027439 16 C 1.734138 4.173687 7.184937 2.957890 4.272069 17 C 1.716966 6.252768 9.556598 5.014987 5.939369 18 C 2.539539 6.282222 8.832143 4.118085 5.355389 19 C 8.188734 11.525849 12.375364 8.027987 9.185153 20 C 3.984525 7.575249 9.555710 4.800777 6.068202 21 C 4.696681 8.645366 10.901423 6.118898 7.058558 22 C 6.071701 9.877389 11.715797 7.007543 7.969309 23 C 6.755381 10.156757 11.317771 6.807937 8.010967 24 C 6.293534 9.271127 10.030406 5.656823 7.155552 25 C 4.977566 7.949336 9.076227 4.519319 6.131905 26 C 5.240803 2.369273 3.620454 2.355725 2.961837 27 C 6.417441 3.621024 2.346354 2.650530 3.586599 28 C 7.575739 4.072242 1.343883 4.036204 4.584338 29 C 7.801800 3.615427 2.349590 4.946932 5.053983 30 C 6.868866 2.344345 3.607688 4.795048 4.629461 31 C 5.549011 1.353487 4.062822 3.679077 3.618717 32 H 8.065550 6.861420 6.600022 4.739158 3.123391 33 H 6.732171 3.330842 4.886863 4.254905 2.134255 34 H 4.165839 4.768315 5.749158 0.974487 3.208519 35 H 2.834387 2.249316 6.202165 3.358433 4.122744 36 H 2.452841 7.155906 10.634506 6.078704 6.864751 37 H 4.417748 8.636843 11.407306 6.614401 7.304941 38 H 6.771128 10.732010 12.757834 8.028030 8.818082 39 H 7.120635 9.729150 9.894331 5.846640 7.485656 40 H 4.918515 7.346162 8.078792 3.670805 5.633192 41 H 6.582537 4.511701 2.585917 2.263208 3.717503 42 H 8.834258 4.505995 2.589134 5.989904 6.016340 43 H 7.291730 2.556625 4.508636 5.761144 5.359448 44 H 4.094904 2.295668 6.138473 3.359540 2.079135 45 H 3.531307 3.836600 6.740428 2.705962 2.048109 46 H 4.207381 4.672497 5.544716 2.582346 5.136046 47 H 3.481034 4.401241 6.593751 3.918550 5.940807 48 H 4.619201 3.528293 4.881612 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480045 6.441599 0.000000 9 N 9.223986 11.339116 7.628601 0.000000 10 C 1.319563 1.359513 5.767885 10.032308 0.000000 11 C 2.201658 1.320655 5.660867 11.374563 2.088853 12 C 2.435475 3.602588 3.348131 10.005416 3.474940 13 C 3.281371 4.363521 2.969813 10.016477 4.256129 14 C 4.615288 5.856742 2.477467 10.048950 5.712046 15 C 5.708670 6.852995 3.164520 10.350917 6.722457 16 C 4.747667 6.427113 1.301697 8.885678 6.006799 17 C 6.097412 8.073819 2.308074 7.753217 7.414516 18 C 5.302301 7.401667 1.381215 6.860055 6.610119 19 C 8.297592 10.464246 6.488058 1.157923 9.187748 20 C 5.691036 7.916394 2.466482 5.385898 6.925251 21 C 6.608415 8.853012 3.731770 4.830890 7.807075 22 C 7.329969 9.584212 4.877060 3.508247 8.427495 23 C 7.240702 9.463001 5.082481 2.596093 8.245776 24 C 6.413264 8.591774 4.250745 3.508571 7.413382 25 C 5.582509 7.775948 2.869328 4.832122 6.708477 26 C 3.968297 4.256370 4.434243 11.372206 4.565958 27 C 4.311109 4.309574 5.216735 11.585267 4.639777 28 C 5.375098 4.839159 6.565203 12.913994 5.453538 29 C 6.067541 5.298164 7.223700 13.977673 6.132593 30 C 5.829424 5.251061 6.683905 13.809458 6.076224 31 C 4.847095 4.747981 5.348177 12.569028 5.340828 32 H 2.099620 2.152030 6.400561 9.769109 1.080735 33 H 3.229964 2.150778 6.133723 12.302784 3.150000 34 H 3.214231 4.975295 1.978812 8.181431 4.336956 35 H 5.108546 6.101510 3.321216 10.943657 6.142896 36 H 6.973758 8.972761 3.350893 7.706277 8.279885 37 H 6.978706 9.172701 4.068941 5.637100 8.202029 38 H 8.164164 10.401701 5.836391 3.487564 9.233985 39 H 6.664899 8.738111 4.893309 3.488212 7.544179 40 H 5.159479 7.245773 2.520737 5.647924 6.255913 41 H 4.110596 4.391361 4.985262 10.809139 4.448996 42 H 7.004061 6.004889 8.298798 14.987977 6.940455 43 H 6.626202 5.929032 7.431466 14.701839 6.849598 44 H 3.264197 3.971167 4.035036 10.905859 4.128818 45 H 2.521367 4.196575 2.733513 9.136738 3.756067 46 H 5.583210 6.871291 2.968486 9.613210 6.584477 47 H 6.623726 7.853552 3.464639 10.531510 7.699705 48 H 6.029649 6.830784 4.169510 11.308972 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339609 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827214 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956853 2.518806 1.506662 2.483360 17 C 7.216273 4.762576 4.810665 3.914175 4.677924 18 C 6.680771 4.355654 4.268650 3.669758 4.344343 19 C 10.414361 8.933199 8.936974 8.922582 9.255012 20 C 7.407972 5.334023 5.287196 4.936578 5.475542 21 C 8.397058 6.366921 6.524202 6.143357 6.765322 22 C 9.283921 7.446801 7.594075 7.342837 7.879673 23 C 9.285061 7.636606 7.628442 7.536994 7.918493 24 C 8.402410 6.804427 6.607891 6.600027 6.859539 25 C 7.418005 5.607302 5.350905 5.237114 5.548883 26 C 3.205115 2.506558 1.523983 2.531170 3.006519 27 C 3.592674 3.568735 2.536957 3.623769 3.675463 28 C 4.221054 4.698753 3.806972 4.768907 4.683883 29 C 4.521343 5.054382 4.348103 5.121335 5.137511 30 C 4.214361 4.367900 3.843128 4.414495 4.679954 31 C 3.558719 3.090520 2.553833 3.112251 3.643575 32 H 3.132447 4.460836 5.181549 6.618659 7.568240 33 H 1.081515 2.856901 3.537626 4.810542 5.839989 34 H 4.348342 2.645101 1.931029 2.509858 3.072169 35 H 4.877056 2.762446 2.165316 1.092984 2.159909 36 H 8.138805 5.719157 5.868626 4.950109 5.679090 37 H 8.632434 6.514104 6.807165 6.304161 7.042586 38 H 10.122804 8.306477 8.554161 8.274272 8.860761 39 H 8.657345 7.268956 6.957096 7.080303 7.202231 40 H 6.864695 5.126882 4.639014 4.612800 4.771723 41 H 3.905912 3.820641 2.739645 3.875090 3.819102 42 H 5.344983 6.099398 5.431038 6.173130 6.106603 43 H 4.867575 5.044417 4.688194 5.085132 5.397148 44 H 2.736165 1.091211 2.188949 2.810627 4.234434 45 H 3.312049 1.091443 2.178594 2.765430 4.188951 46 H 6.001226 4.198180 2.769847 2.164863 1.091992 47 H 6.785718 4.710427 3.502156 2.169655 1.092017 48 H 5.788076 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721218 1.401043 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539913 4.939347 3.765103 2.455015 2.421146 25 C 4.155703 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236341 5.758851 10.319744 6.777575 27 C 4.886777 7.252656 6.585550 10.596697 7.417952 28 C 6.136828 8.537855 7.935595 11.944006 8.799312 29 C 6.574816 8.974329 8.560677 12.968169 9.573897 30 C 5.854475 8.179292 7.946962 12.750432 9.092521 31 C 4.506562 6.813924 6.585650 11.490626 7.752119 32 H 6.802514 8.040167 7.144460 9.017840 7.252908 33 H 5.688171 7.593802 7.199242 11.311158 8.077965 34 H 2.489652 4.245336 3.229475 7.127370 3.830097 35 H 2.120816 4.259073 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734926 2.724660 4.588576 2.160809 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185300 5.879598 4.636445 2.673579 3.405806 40 H 3.776265 4.027367 2.685754 4.597608 2.150682 41 H 4.924991 7.180648 6.337447 9.864256 6.984475 42 H 7.639959 10.041074 9.638794 13.993270 10.647318 43 H 6.488256 8.719928 8.630992 13.624755 9.850620 44 H 3.343054 5.069807 4.941482 9.816813 6.063069 45 H 2.571586 3.923300 3.505723 8.052991 4.429389 46 H 2.756876 4.791216 4.174171 8.554027 5.068703 47 H 2.695099 4.494738 4.395893 9.427014 5.581292 48 H 3.437675 5.711747 5.399210 10.229418 6.521057 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038289 9.086709 9.048650 7.955547 6.740573 27 C 8.739245 9.657342 9.422900 8.216272 7.123868 28 C 10.121152 11.043235 10.791145 9.566181 8.494243 29 C 10.854863 11.876019 11.752670 10.586016 9.433949 30 C 10.305431 11.423965 11.461906 10.391404 9.153706 31 C 8.942456 10.082133 10.175727 9.154173 7.887185 32 H 8.052822 8.508250 8.217736 7.430214 6.913399 33 H 9.089778 10.064334 10.129046 9.234498 8.167956 34 H 5.155282 6.041794 5.873073 4.756893 3.574046 35 H 6.798171 8.069723 8.394615 7.545774 6.169706 36 H 2.924865 4.245393 5.261168 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327020 9.130454 8.762338 7.500630 6.509477 42 H 11.934168 12.945729 12.796267 11.610245 10.478399 43 H 11.013347 12.183935 12.307585 11.286221 10.016508 44 H 7.009616 8.170378 8.489793 7.732931 6.498094 45 H 5.364672 6.456016 6.741579 6.029142 4.846647 46 H 6.425501 7.411178 7.280486 6.125403 4.893997 47 H 6.780659 7.934322 8.076016 7.110825 5.798564 48 H 7.825741 8.926595 8.916031 7.805459 6.523620 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533715 5.463791 6.245539 7.015964 7.070911 33 H 3.044629 3.538567 3.906595 3.883849 3.429601 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022165 4.969706 5.021673 4.065929 36 H 7.287392 8.326642 9.605394 10.008484 9.166971 37 H 8.326571 9.166316 10.530270 11.147884 10.474735 38 H 10.060623 10.676267 12.062389 12.863773 12.365106 39 H 8.192204 8.270710 9.572503 10.686772 10.632436 40 H 5.931123 6.198614 7.549464 8.541118 8.353958 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990339 4.917408 4.969040 4.034872 45 H 3.457243 4.471191 5.688338 6.113747 5.417500 46 H 3.347506 3.694314 4.800463 5.516766 5.290115 47 H 4.007647 4.731060 5.656815 5.990289 5.435600 48 H 2.667874 3.178212 3.938820 4.281185 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376765 0.000000 33 H 2.972134 4.165173 0.000000 34 H 4.434431 4.965696 4.924733 0.000000 35 H 2.796607 7.125239 4.720577 3.515378 0.000000 36 H 7.805703 8.861318 8.518298 5.286010 5.201888 37 H 9.093206 8.517792 9.254885 5.684297 6.805397 38 H 11.009672 9.276741 10.904632 7.065823 8.938819 39 H 9.467855 7.465621 9.520373 5.037440 8.088556 40 H 7.143716 6.519405 7.581028 2.783311 5.628345 41 H 3.371838 5.125030 4.127396 3.185703 4.516307 42 H 3.388287 7.774419 4.645860 6.937067 6.028441 43 H 2.134542 7.864216 3.942676 6.556791 4.534059 44 H 2.799578 5.165052 2.694550 3.631022 2.580162 45 H 4.099091 4.604309 3.798728 2.525941 3.094546 46 H 4.288566 7.319559 6.176987 2.624378 3.062927 47 H 4.442128 8.545726 6.759412 3.894352 2.514834 48 H 3.111809 7.776608 5.647074 3.725733 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464212 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866772 10.172362 7.450342 5.536697 42 H 11.070694 12.230969 13.937822 11.672001 9.566245 43 H 9.655713 11.096940 13.091853 11.581514 9.261072 44 H 5.955861 7.009053 8.972970 8.261356 6.070417 45 H 4.829055 5.474451 7.277458 6.600928 4.538214 46 H 5.804400 6.861117 8.438399 6.353547 4.009365 47 H 5.388492 6.968953 8.867623 7.527600 5.133086 48 H 6.710693 8.105503 9.918307 8.070990 5.680790 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966345 4.506576 0.000000 45 H 4.552394 7.169164 6.066643 1.778082 0.000000 46 H 3.522802 6.479790 6.126909 4.755446 4.377549 47 H 4.896047 6.910791 6.020251 4.915507 4.848515 48 H 3.518277 5.183750 4.622193 4.442340 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938056772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= 0.000033 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= -0.000029 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2613 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3132. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3230 384. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000179 -0.000002978 -0.000001298 2 9 -0.000001035 -0.000001308 -0.000000205 3 9 0.000000997 0.000002934 0.000000942 4 8 0.000000347 0.000000887 0.000000385 5 7 -0.000002225 0.000000840 0.000000822 6 7 -0.000001933 0.000001378 0.000001181 7 7 -0.000003083 0.000001996 0.000001608 8 7 0.000000692 -0.000001050 -0.000000564 9 7 0.000001182 0.000001272 0.000000046 10 6 -0.000002598 0.000002331 0.000001861 11 6 -0.000002468 0.000001233 0.000001166 12 6 -0.000001302 -0.000000354 0.000000225 13 6 -0.000000025 0.000000076 0.000000006 14 6 0.000000578 -0.000001183 -0.000000548 15 6 0.000001905 -0.000000807 -0.000000835 16 6 0.000000186 -0.000001424 -0.000000756 17 6 0.000000184 -0.000002607 -0.000001082 18 6 0.000000434 -0.000001503 -0.000000760 19 6 0.000001504 0.000000582 0.000000341 20 6 0.000000631 -0.000000960 -0.000000492 21 6 0.000000212 -0.000001352 -0.000000770 22 6 0.000000287 -0.000000879 -0.000000479 23 6 0.000000772 0.000000277 -0.000000263 24 6 0.000001344 0.000000762 -0.000000297 25 6 0.000001126 0.000000107 -0.000000270 26 6 -0.000000086 0.000000390 0.000000171 27 6 0.000000558 0.000001465 0.000000482 28 6 0.000000554 0.000001861 0.000000550 29 6 0.000000093 0.000001205 0.000000446 30 6 -0.000000436 0.000000066 0.000000215 31 6 -0.000000424 -0.000000233 -0.000000054 32 1 -0.000002790 0.000002959 0.000002028 33 1 -0.000002556 0.000000807 0.000001088 34 1 0.000000528 0.000000544 0.000000023 35 1 0.000000097 -0.000001769 -0.000000793 36 1 0.000000065 -0.000003334 -0.000001360 37 1 -0.000000288 -0.000002239 -0.000000886 38 1 0.000000079 -0.000001307 -0.000000517 39 1 0.000001850 0.000001541 0.000000163 40 1 0.000001504 0.000000589 -0.000000211 41 1 0.000000865 0.000002058 0.000000597 42 1 0.000000126 0.000001505 0.000000606 43 1 -0.000000810 -0.000000473 0.000000043 44 1 -0.000001875 -0.000000841 0.000000087 45 1 -0.000001482 -0.000000623 0.000000211 46 1 0.000002275 -0.000000193 -0.000000725 47 1 0.000002280 -0.000001642 -0.000001316 48 1 0.000001979 -0.000000607 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000065 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 74 DE= -1.91D-11 DEPred=-4.47D-11 R= 4.27D-01 Trust test= 4.27D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00256 0.00298 0.00354 0.00492 Eigenvalues --- 0.00741 0.00940 0.01023 0.01459 0.01652 Eigenvalues --- 0.01755 0.01800 0.01918 0.02014 0.02103 Eigenvalues --- 0.02147 0.02154 0.02172 0.02192 0.02199 Eigenvalues --- 0.02208 0.02211 0.02227 0.02234 0.02247 Eigenvalues --- 0.02263 0.02269 0.02286 0.02372 0.02486 Eigenvalues --- 0.02516 0.02873 0.02977 0.03641 0.04542 Eigenvalues --- 0.04886 0.05021 0.05152 0.05477 0.05576 Eigenvalues --- 0.05663 0.05986 0.06730 0.06939 0.07687 Eigenvalues --- 0.08389 0.08507 0.08926 0.09421 0.12679 Eigenvalues --- 0.14234 0.15508 0.15821 0.15940 0.15974 Eigenvalues --- 0.15992 0.15995 0.16001 0.16005 0.16013 Eigenvalues --- 0.16037 0.16048 0.16344 0.17726 0.17993 Eigenvalues --- 0.19023 0.19828 0.21975 0.22003 0.22145 Eigenvalues --- 0.22797 0.22972 0.23150 0.23627 0.23888 Eigenvalues --- 0.24473 0.24627 0.24864 0.24948 0.25110 Eigenvalues --- 0.25251 0.25516 0.25928 0.26417 0.27771 Eigenvalues --- 0.29267 0.30087 0.30369 0.30970 0.32649 Eigenvalues --- 0.33319 0.33955 0.34528 0.34571 0.34670 Eigenvalues --- 0.34720 0.34948 0.35093 0.35421 0.35481 Eigenvalues --- 0.35503 0.35545 0.35557 0.35603 0.35660 Eigenvalues --- 0.35878 0.35995 0.36191 0.36999 0.38694 Eigenvalues --- 0.39178 0.39717 0.41160 0.42539 0.42653 Eigenvalues --- 0.43894 0.44444 0.45662 0.45822 0.46578 Eigenvalues --- 0.46794 0.47045 0.47329 0.47650 0.48056 Eigenvalues --- 0.48998 0.49277 0.50191 0.51460 0.52547 Eigenvalues --- 0.53538 0.54266 0.55698 0.56766 0.61028 Eigenvalues --- 0.64917 0.68483 1.30374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-8.23666731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53137407D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00001 0.00001 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00001 -0.00001 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00001 0.00001 2.13702 A41 2.15807 -0.00000 0.00000 -0.00001 -0.00001 2.15806 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 -0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00001 0.00001 -3.11257 D5 1.23655 0.00000 0.00000 0.00004 0.00004 1.23658 D6 -0.88329 0.00000 0.00000 0.00003 0.00003 -0.88326 D7 -2.98146 -0.00000 0.00000 0.00004 0.00004 -2.98142 D8 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08470 0.00000 0.00000 -0.00001 -0.00001 3.08468 D10 -0.00747 0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 -0.00000 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0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000412 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.198770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947419 6.664829 2 9 0 -2.011688 10.803044 2.889747 3 9 0 2.350280 9.529784 -0.057515 4 8 0 1.107044 8.410714 4.442026 5 7 0 1.134192 11.170580 5.057576 6 7 0 2.182564 10.901290 5.861204 7 7 0 2.702008 12.555268 4.412904 8 7 0 -0.483029 7.355933 6.490638 9 7 0 3.712629 4.225062 12.039478 10 6 0 3.095487 11.755764 5.439668 11 6 0 1.462501 12.152740 4.199073 12 6 0 -0.086767 10.392908 5.137868 13 6 0 -0.045007 9.172799 4.182610 14 6 0 -1.330213 8.307872 4.366042 15 6 0 -1.303455 7.079278 3.446907 16 6 0 -1.463203 7.860775 5.798678 17 6 0 -2.194689 7.255944 8.035768 18 6 0 -0.875980 7.013166 7.769643 19 6 0 2.938056 4.698362 11.320582 20 6 0 0.107491 6.424501 8.696823 21 6 0 -0.142934 6.372215 10.074312 22 6 0 0.779649 5.804032 10.938439 23 6 0 1.975764 5.285843 10.427725 24 6 0 2.242359 5.340192 9.055377 25 6 0 1.310145 5.907463 8.199297 26 6 0 0.060985 9.664512 2.744031 27 6 0 1.175206 9.353325 1.965710 28 6 0 1.265702 9.842703 0.671724 29 6 0 0.286433 10.641186 0.103396 30 6 0 -0.830064 10.957682 0.870885 31 6 0 -0.920389 10.467505 2.162829 32 1 0 4.075832 11.808495 5.891475 33 1 0 0.775033 12.536847 3.457775 34 1 0 0.974048 7.975511 5.303730 35 1 0 -2.195505 8.928109 4.118680 36 1 0 -2.751202 7.051431 8.938322 37 1 0 -1.056983 6.792887 10.479346 38 1 0 0.584489 5.766684 12.004086 39 1 0 3.171321 4.937346 8.667944 40 1 0 1.505754 5.947059 7.134024 41 1 0 1.965580 8.736582 2.373494 42 1 0 0.399772 11.002864 -0.911427 43 1 0 -1.629391 11.578459 0.483732 44 1 0 -0.935002 11.038165 4.903600 45 1 0 -0.171393 10.052855 6.171527 46 1 0 -0.415480 6.478923 3.655520 47 1 0 -2.191279 6.465029 3.611129 48 1 0 -1.282990 7.385903 2.398731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828137 0.000000 3 F 8.713504 5.416116 0.000000 4 O 4.660586 4.226026 4.800399 0.000000 5 N 5.455211 3.838115 5.507743 2.827808 0.000000 6 N 5.987353 5.141106 6.077861 3.061663 1.348118 7 N 7.641740 5.254449 5.409429 4.440955 2.188837 8 N 2.555514 5.213999 7.458658 2.799590 4.384131 9 N 9.343839 12.639431 13.279055 9.057043 10.180152 10 C 7.260182 5.787315 5.977403 4.017282 2.082093 11 C 6.584078 3.950444 5.078050 3.766714 1.345159 12 C 4.072464 2.987906 5.803119 2.416293 1.449814 13 C 4.022174 2.863045 4.882980 1.405450 2.479355 14 C 2.842617 2.978210 5.882767 2.440608 3.840130 15 C 3.723293 3.831246 5.624565 2.928052 5.027437 16 C 1.734137 4.173686 7.184931 2.957888 4.272060 17 C 1.716966 6.252755 9.556586 5.014969 5.939314 18 C 2.539539 6.282228 8.832130 4.118077 5.355389 19 C 8.188732 11.525888 12.375347 8.027995 9.185248 20 C 3.984525 7.575269 9.555696 4.800776 6.068237 21 C 4.696683 8.645372 10.901388 6.118869 7.058540 22 C 6.071702 9.877405 11.715764 7.007522 7.969322 23 C 6.755379 10.156791 11.317754 6.807943 8.011047 24 C 6.293530 9.271174 10.030410 5.656859 7.155688 25 C 4.977561 7.949378 9.076235 4.519359 6.132029 26 C 5.240781 2.369274 3.620454 2.355724 2.961842 27 C 6.417426 3.621025 2.346354 2.650529 3.586604 28 C 7.575728 4.072243 1.343882 4.036203 4.584348 29 C 7.801786 3.615427 2.349590 4.946931 5.053994 30 C 6.868846 2.344344 3.607688 4.795048 4.629471 31 C 5.548987 1.353488 4.062822 3.679077 3.618725 32 H 8.065463 6.861429 6.600041 4.739148 3.123391 33 H 6.732104 3.330847 4.886829 4.254874 2.134255 34 H 4.165817 4.768320 5.749151 0.974487 3.208536 35 H 2.834385 2.249321 6.202159 3.358434 4.122752 36 H 2.452843 7.155888 10.634493 6.078683 6.864682 37 H 4.417752 8.636830 11.407256 6.614348 7.304864 38 H 6.771132 10.732019 12.757789 8.027995 8.818065 39 H 7.120630 9.729211 9.894353 5.846700 7.485843 40 H 4.918505 7.346215 8.078822 3.670888 5.633370 41 H 6.582524 4.511701 2.585918 2.263206 3.717505 42 H 8.834245 4.505995 2.589134 5.989903 6.016352 43 H 7.291709 2.556624 4.508636 5.761143 5.359459 44 H 4.094822 2.295679 6.138482 3.359539 2.079136 45 H 3.531217 3.836606 6.740431 2.705956 2.048109 46 H 4.207431 4.672506 5.544711 2.582342 5.136038 47 H 3.481117 4.401252 6.593741 3.918547 5.940806 48 H 4.619248 3.528306 4.881601 3.307197 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480081 6.441624 0.000000 9 N 9.224108 11.339237 7.628598 0.000000 10 C 1.319563 1.359513 5.767913 10.032438 0.000000 11 C 2.201658 1.320655 5.660893 11.374669 2.088853 12 C 2.435474 3.602588 3.348168 10.005496 3.474939 13 C 3.281377 4.363510 2.969825 10.016501 4.256125 14 C 4.615292 5.856737 2.477462 10.048940 5.712044 15 C 5.708672 6.852981 3.164481 10.350842 6.722448 16 C 4.747658 6.427100 1.301697 8.885675 6.006786 17 C 6.097346 8.073761 2.308075 7.753215 7.414451 18 C 5.302295 7.401661 1.381215 6.860054 6.610111 19 C 8.297703 10.464354 6.488055 1.157923 9.187864 20 C 5.691072 7.916425 2.466482 5.385897 6.925283 21 C 6.608383 8.852986 3.731767 4.830891 7.807041 22 C 7.329974 9.584219 4.877057 3.508248 8.427496 23 C 7.240796 9.463088 5.082479 2.596094 8.245870 24 C 6.413433 8.591924 4.250745 3.508570 7.413551 25 C 5.582661 7.776076 2.869330 4.832120 6.708623 26 C 3.968311 4.256362 4.434247 11.372222 4.565961 27 C 4.311130 4.309562 5.216731 11.585266 4.639782 28 C 5.375123 4.839154 6.565199 12.913990 5.453550 29 C 6.067564 5.298167 7.223699 13.977679 6.132607 30 C 5.829442 5.251068 6.683910 13.809478 6.076238 31 C 4.847109 4.747984 5.348186 12.569054 5.340837 32 H 2.099619 2.152030 6.400587 9.769253 1.080735 33 H 3.229964 2.150778 6.133747 12.302880 3.150000 34 H 3.214260 4.975298 1.978812 8.181441 4.336968 35 H 5.108554 6.101515 3.321219 10.943662 6.142901 36 H 6.973673 8.972688 3.350894 7.706273 8.279801 37 H 6.978601 9.172609 4.068935 5.637103 8.201921 38 H 8.164130 10.401673 5.836387 3.487565 9.233947 39 H 6.665136 8.738326 4.893311 3.488209 7.544424 40 H 5.159703 7.245960 2.520739 5.647924 6.256128 41 H 4.110616 4.391342 4.985253 10.809127 4.448996 42 H 7.004085 6.004894 8.298796 14.987980 6.940472 43 H 6.626219 5.929045 7.431473 14.701866 6.849614 44 H 3.264194 3.971175 4.035071 10.905943 4.128821 45 H 2.521360 4.196577 2.733558 9.136829 3.756065 46 H 5.583208 6.871269 2.968434 9.613112 6.584461 47 H 6.623726 7.853541 3.464592 10.531412 7.699696 48 H 6.029654 6.830771 4.169477 11.308895 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339596 1.550139 0.000000 14 C 4.755012 2.547400 1.559968 0.000000 15 C 5.827202 3.914055 2.551035 1.534591 0.000000 16 C 5.435020 2.956847 2.518802 1.506661 2.483362 17 C 7.216224 4.762532 4.810644 3.914175 4.677944 18 C 6.680770 4.355658 4.268646 3.669753 4.344325 19 C 10.414456 8.933273 8.936996 8.922573 9.254942 20 C 7.408005 5.334056 5.287203 4.936572 5.475503 21 C 8.397042 6.366915 6.524187 6.143349 6.765297 22 C 9.283934 7.446817 7.594069 7.342829 7.879634 23 C 9.285140 7.636670 7.628460 7.536985 7.918429 24 C 8.402540 6.804531 6.607933 6.600019 6.859458 25 C 7.418119 5.607400 5.350947 5.237108 5.548808 26 C 3.205102 2.506561 1.523983 2.531170 3.006520 27 C 3.592656 3.568739 2.536957 3.623767 3.675458 28 C 4.221041 4.698759 3.806973 4.768905 4.683878 29 C 4.521339 5.054388 4.348103 5.121333 5.137509 30 C 4.214363 4.367906 3.843130 4.414495 4.679958 31 C 3.558717 3.090525 2.553835 3.112253 3.643580 32 H 3.132448 4.460834 5.181547 6.618657 7.568232 33 H 1.081515 2.856902 3.537608 4.810534 5.839973 34 H 4.348344 2.645118 1.931031 2.509849 3.072141 35 H 4.877060 2.762455 2.165318 1.092983 2.159909 36 H 8.138743 5.719102 5.868602 4.950111 5.679118 37 H 8.632361 6.514051 6.807126 6.304151 7.042583 38 H 10.122788 8.306472 8.554144 8.274263 8.860731 39 H 8.657527 7.269094 6.957157 7.080297 7.202133 40 H 6.864858 5.127020 4.639084 4.612794 4.771626 41 H 3.905888 3.820642 2.739643 3.875086 3.819092 42 H 5.344981 6.099405 5.431038 6.173128 6.106601 43 H 4.867583 5.044423 4.688195 5.085133 5.397153 44 H 2.736176 1.091211 2.188952 2.810633 4.234442 45 H 3.312054 1.091443 2.178592 2.765430 4.188947 46 H 6.001206 4.198177 2.769845 2.164864 1.091992 47 H 6.785709 4.710429 3.502155 2.169655 1.092017 48 H 5.788064 4.239799 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737142 6.608805 5.702136 0.000000 20 C 3.595721 2.535414 1.474247 4.227974 0.000000 21 C 4.715927 3.024291 2.501934 3.721219 1.401042 22 C 5.973083 4.402299 3.774173 2.455048 2.421078 23 C 6.315445 5.195713 4.263976 1.438170 2.789804 24 C 5.539911 4.939342 3.765102 2.455014 2.421146 25 C 4.155702 3.758857 2.487232 3.722155 1.400442 26 C 3.861021 6.236325 5.758846 10.319758 6.777578 27 C 4.886773 7.252641 6.585540 10.596695 7.417945 28 C 6.136824 8.537843 7.935586 11.944002 8.799305 29 C 6.574812 8.974317 8.560671 12.968174 9.573895 30 C 5.854472 8.179280 7.946960 12.750451 9.092527 31 C 4.506560 6.813911 6.585650 11.490650 7.752129 32 H 6.802501 8.040097 7.144448 9.017967 7.252937 33 H 5.688161 7.593762 7.199243 11.311245 8.077996 34 H 2.489644 4.245316 3.229464 7.127379 3.830096 35 H 2.120816 4.259075 4.328705 9.803652 5.703617 36 H 3.488745 1.079877 2.209917 6.601496 2.936578 37 H 4.818096 2.734935 2.724660 4.588578 2.160808 38 H 6.861877 5.068458 4.649430 2.673531 3.405618 39 H 6.185300 5.879592 4.636444 2.673578 3.405806 40 H 3.776263 4.027357 2.685750 4.597609 2.150682 41 H 4.924985 7.180632 6.337432 9.864244 6.984462 42 H 7.639954 10.041063 9.638787 13.993273 10.647315 43 H 6.488254 8.719917 8.630992 13.624780 9.850630 44 H 3.343047 5.069762 4.941488 9.816890 6.063104 45 H 2.571576 3.923243 3.505728 8.053076 4.429430 46 H 2.756876 4.791234 4.174145 8.553933 5.068649 47 H 2.695102 4.494774 4.395874 9.426922 5.581243 48 H 3.437676 5.711766 5.399193 10.229347 6.521020 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038272 9.086699 9.048662 7.955578 6.740604 27 C 8.739218 9.657319 9.422898 8.216290 7.123888 28 C 10.121126 11.043212 10.791140 9.566195 8.494259 29 C 10.854844 11.876005 11.752673 10.586036 9.433968 30 C 10.305422 11.423963 11.461921 10.391433 9.153733 31 C 8.942449 10.082135 10.175747 9.154208 7.887218 32 H 8.052779 8.508245 8.217837 7.430400 6.913555 33 H 9.089770 10.064351 10.129118 9.234611 8.168055 34 H 5.155255 6.041776 5.873080 4.756929 3.574086 35 H 6.798176 8.069728 8.394620 7.545778 6.169710 36 H 2.924871 4.245396 5.261163 5.279933 4.283616 37 H 1.084667 2.135841 3.386945 3.876037 3.403806 38 H 2.149381 1.084014 2.156796 3.409592 3.875928 39 H 3.875694 3.409749 2.155838 1.084140 2.150519 40 H 3.397679 3.875727 3.392136 2.145337 1.083807 41 H 8.326983 9.130420 8.762325 7.500642 6.509492 42 H 11.934148 12.945713 12.796267 11.610261 10.478415 43 H 11.013344 12.183939 12.307606 11.286254 10.016537 44 H 7.009616 8.170401 8.489860 7.733031 6.498185 45 H 5.364667 6.456038 6.741655 6.029261 4.846760 46 H 6.425461 7.411121 7.280401 6.125297 4.893900 47 H 6.780639 7.934280 8.075934 7.110713 5.798460 48 H 7.825716 8.926556 8.915967 7.805380 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386391 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533721 5.463802 6.245556 7.015983 7.070928 33 H 3.044603 3.538532 3.906564 3.883828 3.429591 34 H 3.199761 3.616796 5.002694 5.884057 5.638997 35 H 2.742935 4.022161 4.969702 5.021669 4.065928 36 H 7.287374 8.326626 9.605381 10.008471 9.166957 37 H 8.326534 9.166270 10.530227 11.147848 10.474709 38 H 10.060603 10.676232 12.062355 12.863749 12.365096 39 H 8.192254 8.270748 9.572535 10.686807 10.632481 40 H 5.931176 6.198659 7.549502 8.541154 8.353999 41 H 2.150775 1.082290 2.146941 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746389 3.990346 4.917418 4.969050 4.034883 45 H 3.457244 4.471193 5.688342 6.113751 5.417505 46 H 3.347508 3.694310 4.800461 5.516766 5.290119 47 H 4.007647 4.731054 5.656809 5.990287 5.435603 48 H 2.667875 3.178204 3.938813 4.281182 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434432 4.965710 4.924728 0.000000 35 H 2.796608 7.125244 4.720580 3.515374 0.000000 36 H 7.805686 8.861226 8.518246 5.285988 5.201891 37 H 9.093180 8.517668 9.254827 5.684248 6.805401 38 H 11.009665 9.276690 10.904626 7.065794 8.938826 39 H 9.467907 7.465896 9.520529 5.037497 8.088560 40 H 7.143765 6.519636 7.581165 2.783397 5.628346 41 H 3.371838 5.125037 4.127358 3.185695 4.516302 42 H 3.388286 7.774442 4.645842 6.937063 6.028436 43 H 2.134542 7.864234 3.942676 6.556792 4.534058 44 H 2.799588 5.165053 2.694565 3.631037 2.580174 45 H 4.099096 4.604305 3.798735 2.525958 3.094553 46 H 4.288572 7.319544 6.176963 2.624340 3.062927 47 H 4.442134 8.545718 6.759401 3.894323 2.514834 48 H 3.111816 7.776603 5.647057 3.725705 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304773 0.000000 38 H 4.709174 2.464214 0.000000 39 H 6.294341 4.960117 4.302249 0.000000 40 H 4.753610 4.298165 4.959715 2.479222 0.000000 41 H 8.257405 8.866717 10.172316 7.450375 5.536743 42 H 11.070682 12.230934 13.937797 11.672032 9.566276 43 H 9.655699 11.096921 13.091851 11.581560 9.261111 44 H 5.955804 7.009009 8.972974 8.261486 6.070538 45 H 4.828987 5.474392 7.277456 6.601081 4.538368 46 H 5.804425 6.861100 8.438352 6.353423 4.009240 47 H 5.388540 6.968968 8.867598 7.527460 5.132946 48 H 6.710720 8.105497 9.918276 8.070895 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484652 5.966357 4.506587 0.000000 45 H 4.552393 7.169169 6.066649 1.778081 0.000000 46 H 3.522792 6.479791 6.126915 4.755449 4.377541 47 H 4.896036 6.910789 6.020257 4.915515 4.848512 48 H 3.518264 5.183748 4.622200 4.442350 4.752080 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722498 0.0650733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935599270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000051 0.000035 -0.000035 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3309 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2833 2386. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000177 -0.000003088 -0.000001386 2 9 -0.000000636 -0.000001425 -0.000000110 3 9 0.000001474 0.000002820 0.000000579 4 8 0.000000862 0.000000361 0.000000241 5 7 -0.000001555 0.000001355 0.000000725 6 7 -0.000001647 0.000000404 0.000000401 7 7 -0.000002177 0.000001280 0.000001028 8 7 -0.000000061 -0.000000786 -0.000000369 9 7 0.000001073 0.000001368 -0.000000003 10 6 -0.000003339 0.000003521 0.000002685 11 6 -0.000003248 0.000001318 0.000001981 12 6 -0.000001956 -0.000001133 0.000000182 13 6 -0.000000646 0.000000804 -0.000000347 14 6 0.000000895 -0.000001058 -0.000000607 15 6 0.000001938 -0.000000641 -0.000000619 16 6 0.000000912 -0.000001817 -0.000000831 17 6 0.000000128 -0.000002677 -0.000001162 18 6 0.000000585 -0.000001669 -0.000000475 19 6 0.000001459 0.000000600 0.000000266 20 6 0.000000867 -0.000000947 -0.000000717 21 6 0.000000257 -0.000001591 -0.000000951 22 6 0.000000704 -0.000001004 -0.000000656 23 6 0.000000763 0.000000288 -0.000000391 24 6 0.000001349 0.000000669 0.000000469 25 6 0.000000737 0.000000488 -0.000000147 26 6 -0.000000300 0.000000472 0.000000181 27 6 0.000000851 0.000001463 0.000000224 28 6 -0.000000281 0.000001968 0.000001421 29 6 0.000000429 0.000001207 0.000000055 30 6 -0.000000275 0.000000040 0.000000181 31 6 -0.000000739 -0.000000336 0.000000493 32 1 -0.000002805 0.000002974 0.000001917 33 1 -0.000002502 0.000000824 0.000000961 34 1 0.000000440 0.000000597 0.000000205 35 1 0.000000055 -0.000001484 -0.000000834 36 1 0.000000026 -0.000003211 -0.000001397 37 1 -0.000000312 -0.000002318 -0.000000866 38 1 0.000000085 -0.000001337 -0.000000587 39 1 0.000001788 0.000001613 0.000000167 40 1 0.000001542 0.000000570 -0.000000225 41 1 0.000000811 0.000002123 0.000000483 42 1 0.000000052 0.000001525 0.000000658 43 1 -0.000000822 -0.000000447 0.000000017 44 1 -0.000001981 -0.000000713 -0.000000193 45 1 -0.000001332 -0.000000443 0.000000236 46 1 0.000002230 -0.000000179 -0.000000759 47 1 0.000002167 -0.000001712 -0.000001339 48 1 0.000001958 -0.000000632 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003521 RMS 0.000001301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000837 RMS 0.000000193 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 24 75 DE= 4.18D-11 DEPred=-5.20D-11 R=-8.05D-01 Trust test=-8.05D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00257 0.00277 0.00356 0.00447 Eigenvalues --- 0.00731 0.00890 0.01022 0.01476 0.01651 Eigenvalues --- 0.01760 0.01801 0.01915 0.02015 0.02103 Eigenvalues --- 0.02147 0.02155 0.02174 0.02191 0.02199 Eigenvalues --- 0.02208 0.02211 0.02228 0.02234 0.02248 Eigenvalues --- 0.02261 0.02270 0.02287 0.02372 0.02485 Eigenvalues --- 0.02532 0.02854 0.02970 0.03638 0.04545 Eigenvalues --- 0.04899 0.04959 0.05170 0.05479 0.05569 Eigenvalues --- 0.05661 0.06013 0.06700 0.06836 0.07030 Eigenvalues --- 0.08049 0.08487 0.08930 0.09414 0.12697 Eigenvalues --- 0.14249 0.15512 0.15829 0.15932 0.15972 Eigenvalues --- 0.15992 0.15995 0.16000 0.16005 0.16013 Eigenvalues --- 0.16029 0.16052 0.16369 0.17733 0.18010 Eigenvalues --- 0.19089 0.19982 0.21949 0.21969 0.22064 Eigenvalues --- 0.22515 0.22932 0.23174 0.23646 0.23809 Eigenvalues --- 0.24461 0.24626 0.24849 0.24951 0.25099 Eigenvalues --- 0.25210 0.25531 0.25916 0.26446 0.27736 Eigenvalues --- 0.29279 0.30210 0.30405 0.30967 0.32601 Eigenvalues --- 0.33328 0.33830 0.34509 0.34568 0.34651 Eigenvalues --- 0.34691 0.34835 0.35054 0.35425 0.35482 Eigenvalues --- 0.35501 0.35544 0.35555 0.35586 0.35662 Eigenvalues --- 0.35881 0.36005 0.36163 0.36605 0.38622 Eigenvalues --- 0.39237 0.39576 0.41094 0.42538 0.42599 Eigenvalues --- 0.43692 0.44525 0.45548 0.45818 0.46563 Eigenvalues --- 0.46669 0.47067 0.47302 0.47634 0.48038 Eigenvalues --- 0.49075 0.49406 0.49908 0.51015 0.52407 Eigenvalues --- 0.53498 0.54286 0.55745 0.56553 0.60941 Eigenvalues --- 0.64951 0.68438 1.30124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.56406081D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48726 0.51274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 -0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.087226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947371 6.664810 2 9 0 -2.011677 10.803060 2.889770 3 9 0 2.350259 9.529786 -0.057533 4 8 0 1.107038 8.410686 4.442009 5 7 0 1.134219 11.170553 5.057572 6 7 0 2.182597 10.901244 5.861187 7 7 0 2.702037 12.555241 4.412908 8 7 0 -0.483031 7.355938 6.490640 9 7 0 3.712643 4.225131 12.039505 10 6 0 3.095518 11.755724 5.439661 11 6 0 1.462526 12.152724 4.199082 12 6 0 -0.086748 10.392892 5.137868 13 6 0 -0.045005 9.172787 4.182604 14 6 0 -1.330219 8.307875 4.366041 15 6 0 -1.303486 7.079288 3.446896 16 6 0 -1.463208 7.860767 5.798674 17 6 0 -2.194705 7.255900 8.035752 18 6 0 -0.875988 7.013152 7.769638 19 6 0 2.938066 4.698416 11.320604 20 6 0 0.107487 6.424503 8.696824 21 6 0 -0.142960 6.372181 10.074307 22 6 0 0.779627 5.804015 10.938441 23 6 0 1.975769 5.285878 10.427739 24 6 0 2.242387 5.340262 9.055397 25 6 0 1.310168 5.907516 8.199311 26 6 0 0.060982 9.664508 2.744028 27 6 0 1.175195 9.353318 1.965698 28 6 0 1.265687 9.842707 0.671717 29 6 0 0.286423 10.641205 0.103400 30 6 0 -0.830066 10.957705 0.870900 31 6 0 -0.920387 10.467517 2.162841 32 1 0 4.075868 11.808444 5.891460 33 1 0 0.775055 12.536845 3.457793 34 1 0 0.974047 7.975494 5.303719 35 1 0 -2.195506 8.928126 4.118690 36 1 0 -2.751223 7.051371 8.938298 37 1 0 -1.057032 6.792811 10.479333 38 1 0 0.584448 5.766640 12.004083 39 1 0 3.171370 4.937457 8.667973 40 1 0 1.505796 5.947140 7.134042 41 1 0 1.965568 8.736565 2.373471 42 1 0 0.399758 11.002891 -0.911420 43 1 0 -1.629390 11.578492 0.483758 44 1 0 -0.934976 11.038159 4.903603 45 1 0 -0.171373 10.052838 6.171526 46 1 0 -0.415519 6.478917 3.655500 47 1 0 -2.191318 6.465051 3.611119 48 1 0 -1.283023 7.385920 2.398723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828148 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660596 4.226025 4.800402 0.000000 5 N 5.455252 3.838109 5.507737 2.827812 0.000000 6 N 5.987396 5.141099 6.077850 3.061662 1.348118 7 N 7.641780 5.254445 5.409433 4.440969 2.188837 8 N 2.555513 5.213989 7.458667 2.799590 4.384115 9 N 9.343840 12.639409 13.279074 9.057042 10.180106 10 C 7.260224 5.787310 5.977404 4.017293 2.082093 11 C 6.584115 3.950440 5.078056 3.766727 1.345158 12 C 4.072502 2.987898 5.803115 2.416295 1.449815 13 C 4.022189 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723265 3.831241 5.624572 2.928053 5.027438 16 C 1.734138 4.173684 7.184936 2.957890 4.272065 17 C 1.716966 6.252758 9.556595 5.014980 5.939343 18 C 2.539539 6.282222 8.832142 4.118083 5.355391 19 C 8.188733 11.525867 12.375365 8.027994 9.185205 20 C 3.984525 7.575256 9.555709 4.800779 6.068223 21 C 4.696682 8.645367 10.901412 6.118887 7.058555 22 C 6.071701 9.877395 11.715788 7.007536 7.969321 23 C 6.755380 10.156772 11.317771 6.807943 8.011011 24 C 6.293532 9.271148 10.030416 5.656843 7.155622 25 C 4.977563 7.949354 9.076238 4.519340 6.131968 26 C 5.240791 2.369273 3.620454 2.355725 2.961839 27 C 6.417434 3.621024 2.346354 2.650531 3.586601 28 C 7.575733 4.072242 1.343883 4.036206 4.584341 29 C 7.801791 3.615427 2.349589 4.946933 5.053987 30 C 6.868853 2.344345 3.607687 4.795049 4.629464 31 C 5.548996 1.353488 4.062822 3.679078 3.618720 32 H 8.065506 6.861424 6.600040 4.739158 3.123391 33 H 6.732139 3.330846 4.886838 4.254889 2.134255 34 H 4.165828 4.768316 5.749158 0.974487 3.208527 35 H 2.834385 2.249315 6.202162 3.358433 4.122747 36 H 2.452842 7.155893 10.634502 6.078695 6.864718 37 H 4.417750 8.636835 11.407287 6.614378 7.304909 38 H 6.771130 10.732014 12.757819 8.028017 8.818081 39 H 7.120632 9.729178 9.894350 5.846671 7.485750 40 H 4.918509 7.346185 8.078813 3.670846 5.633280 41 H 6.582533 4.511701 2.585917 2.263210 3.717504 42 H 8.834250 4.505995 2.589134 5.989905 6.016345 43 H 7.291715 2.556625 4.508636 5.761144 5.359452 44 H 4.094866 2.295666 6.138471 3.359539 2.079135 45 H 3.531262 3.836597 6.740429 2.705961 2.048109 46 H 4.207403 4.672502 5.544722 2.582345 5.136043 47 H 3.481075 4.401244 6.593749 3.918549 5.940806 48 H 4.619224 3.528301 4.881607 3.307196 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480064 6.441613 0.000000 9 N 9.224052 11.339182 7.628600 0.000000 10 C 1.319563 1.359513 5.767902 10.032379 0.000000 11 C 2.201658 1.320655 5.660882 11.374621 2.088853 12 C 2.435475 3.602588 3.348152 10.005461 3.474940 13 C 3.281374 4.363516 2.969821 10.016493 4.256130 14 C 4.615290 5.856740 2.477465 10.048946 5.712046 15 C 5.708671 6.852989 3.164499 10.350879 6.722455 16 C 4.747663 6.427107 1.301697 8.885677 6.006793 17 C 6.097379 8.073791 2.308074 7.753216 7.414484 18 C 5.302300 7.401666 1.381215 6.860055 6.610117 19 C 8.297653 10.464305 6.488057 1.157923 9.187812 20 C 5.691057 7.916412 2.466482 5.385898 6.925270 21 C 6.608404 8.853004 3.731768 4.830891 7.807063 22 C 7.329977 9.584221 4.877059 3.508247 8.427501 23 C 7.240753 9.463049 5.082480 2.596094 8.245828 24 C 6.413351 8.591851 4.250745 3.508571 7.413470 25 C 5.582586 7.776013 2.869328 4.832122 6.708552 26 C 3.968305 4.256368 4.434247 11.372218 4.565964 27 C 4.311122 4.309569 5.216737 11.585273 4.639786 28 C 5.375112 4.839158 6.565204 12.913999 5.453550 29 C 6.067554 5.298167 7.223702 13.977682 6.132605 30 C 5.829433 5.251066 6.683908 13.809471 6.076234 31 C 4.847102 4.747984 5.348182 12.569044 5.340835 32 H 2.099620 2.152030 6.400577 9.769188 1.080735 33 H 3.229965 2.150778 6.133738 12.302837 3.150000 34 H 3.214246 4.975297 1.978814 8.181439 4.336965 35 H 5.108549 6.101513 3.321218 10.943660 6.142899 36 H 6.973716 8.972725 3.350893 7.706276 8.279842 37 H 6.978659 9.172661 4.068938 5.637102 8.201980 38 H 8.164154 10.401694 5.836389 3.487564 9.233973 39 H 6.665018 8.738219 4.893309 3.488211 7.544304 40 H 5.159590 7.245865 2.520737 5.647925 6.256021 41 H 4.110608 4.391352 4.985263 10.809141 4.449003 42 H 7.004074 6.004893 8.298799 14.987985 6.940469 43 H 6.626210 5.929040 7.431469 14.701855 6.849609 44 H 3.264196 3.971169 4.035058 10.905908 4.128818 45 H 2.521364 4.196575 2.733539 9.136790 3.756065 46 H 5.583210 6.871283 2.968458 9.613159 6.584474 47 H 6.623726 7.853547 3.464616 10.531462 7.699703 48 H 6.029650 6.830777 4.169493 11.308932 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827208 3.914052 2.551035 1.534591 0.000000 16 C 5.435026 2.956850 2.518805 1.506661 2.483360 17 C 7.216250 4.762555 4.810656 3.914175 4.677933 18 C 6.680772 4.355658 4.268650 3.669756 4.344333 19 C 10.414413 8.933240 8.936988 8.922578 9.254976 20 C 7.407991 5.334043 5.287202 4.936575 5.475521 21 C 8.397055 6.366923 6.524198 6.143354 6.765308 22 C 9.283933 7.446814 7.594075 7.342834 7.879652 23 C 9.285105 7.636643 7.628454 7.536990 7.918460 24 C 8.402477 6.804482 6.607914 6.600023 6.859498 25 C 7.418063 5.607352 5.350927 5.237110 5.548845 26 C 3.205109 2.506558 1.523983 2.531170 3.006520 27 C 3.592664 3.568736 2.536958 3.623769 3.675462 28 C 4.221046 4.698754 3.806972 4.768907 4.683883 29 C 4.521340 5.054382 4.348103 5.121334 5.137512 30 C 4.214362 4.367900 3.843128 4.414494 4.679957 31 C 3.558718 3.090519 2.553833 3.112251 3.643578 32 H 3.132448 4.460836 5.181551 6.618660 7.568240 33 H 1.081515 2.856902 3.537617 4.810538 5.839981 34 H 4.348343 2.645109 1.931030 2.509852 3.072154 35 H 4.877058 2.762449 2.165317 1.092984 2.159909 36 H 8.138774 5.719131 5.868616 4.950110 5.679104 37 H 8.632404 6.514084 6.807149 6.304156 7.042583 38 H 10.122803 8.306481 8.554157 8.274269 8.860744 39 H 8.657437 7.269026 6.957128 7.080300 7.202181 40 H 6.864775 5.126950 4.639049 4.612796 4.771674 41 H 3.905899 3.820642 2.739645 3.875090 3.819100 42 H 5.344981 6.099399 5.431038 6.173129 6.106605 43 H 4.867579 5.044416 4.688193 5.085131 5.397151 44 H 2.736169 1.091211 2.188949 2.810630 4.234437 45 H 3.312051 1.091443 2.178593 2.765429 4.188948 46 H 6.001218 4.198178 2.769847 2.164863 1.091992 47 H 6.785713 4.710426 3.502155 2.169655 1.092017 48 H 5.788069 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263977 1.438171 2.789805 24 C 5.539912 4.939345 3.765102 2.455015 2.421146 25 C 4.155702 3.758860 2.487233 3.722156 1.400441 26 C 3.861023 6.236333 5.758851 10.319755 6.777579 27 C 4.886777 7.252651 6.585549 10.596702 7.417953 28 C 6.136827 8.537851 7.935594 11.944011 8.799313 29 C 6.574815 8.974324 8.560676 12.968177 9.573899 30 C 5.854472 8.179284 7.946961 12.750444 9.092525 31 C 4.506560 6.813916 6.585650 11.490641 7.752124 32 H 6.802508 8.040132 7.144456 9.017910 7.252926 33 H 5.688167 7.593784 7.199246 11.311206 8.077984 34 H 2.489649 4.245327 3.229471 7.127378 3.830099 35 H 2.120816 4.259074 4.328704 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734930 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673531 3.405619 39 H 6.185299 5.879595 4.636444 2.673578 3.405806 40 H 3.776263 4.027362 2.685752 4.597609 2.150682 41 H 4.924991 7.180645 6.337445 9.864258 6.984475 42 H 7.639957 10.041068 9.638792 13.993278 10.647320 43 H 6.488253 8.719920 8.630991 13.624770 9.850625 44 H 3.343053 5.069789 4.941490 9.816858 6.063092 45 H 2.571582 3.923273 3.505729 8.053040 4.429414 46 H 2.756874 4.791222 4.174155 8.553978 5.068673 47 H 2.695100 4.494756 4.395884 9.426969 5.581268 48 H 3.437675 5.711756 5.399200 10.229381 6.521037 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086708 9.048659 7.955565 6.740591 27 C 8.739237 9.657336 9.422905 8.216286 7.123882 28 C 10.121144 11.043229 10.791149 9.566193 8.494256 29 C 10.854857 11.876016 11.752676 10.586030 9.433961 30 C 10.305428 11.423966 11.461915 10.391420 9.153721 31 C 8.942453 10.082135 10.175739 9.154191 7.887202 32 H 8.052806 8.508254 8.217792 7.430311 6.913481 33 H 9.089780 10.064349 10.129086 9.234557 8.168007 34 H 5.155271 6.041788 5.873079 4.756913 3.574067 35 H 6.798174 8.069726 8.394618 7.545776 6.169708 36 H 2.924868 4.245394 5.261166 5.279938 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327009 9.130444 8.762339 7.500643 6.509491 42 H 11.934161 12.945725 12.796272 11.610258 10.478411 43 H 11.013346 12.183938 12.307597 11.286238 10.016523 44 H 7.009624 8.170398 8.489833 7.732985 6.498143 45 H 5.364676 6.456034 6.741623 6.029206 4.846707 46 H 6.425478 7.411147 7.280441 6.125348 4.893946 47 H 6.780649 7.934301 8.075976 7.110770 5.798513 48 H 7.825726 8.926574 8.915997 7.805417 6.523583 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463804 6.245555 7.015980 7.070924 33 H 3.044614 3.538545 3.906573 3.883833 3.429593 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969702 5.021670 4.065926 36 H 7.287384 8.326637 9.605389 10.008478 9.166962 37 H 8.326556 9.166298 10.530253 11.147869 10.474723 38 H 10.060617 10.676255 12.062378 12.863766 12.365103 39 H 8.192231 8.270733 9.572524 10.686794 10.632460 40 H 5.931150 6.198639 7.549487 8.541138 8.353979 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347510 3.694318 4.800469 5.516772 5.290121 47 H 4.007646 4.731058 5.656813 5.990289 5.435600 48 H 2.667873 3.178207 3.938817 4.281185 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376774 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434431 4.965707 4.924730 0.000000 35 H 2.796605 7.125242 4.720579 3.515375 0.000000 36 H 7.805693 8.861272 8.518274 5.286000 5.201889 37 H 9.093194 8.517735 9.254863 5.684276 6.805400 38 H 11.009670 9.276722 10.904636 7.065812 8.938823 39 H 9.467882 7.465762 9.520451 5.037469 8.088558 40 H 7.143740 6.519522 7.581095 2.783354 5.628345 41 H 3.371838 5.125042 4.127372 3.185702 4.516306 42 H 3.388287 7.774437 4.645845 6.937067 6.028437 43 H 2.134542 7.864228 3.942674 6.556791 4.534056 44 H 2.799575 5.165051 2.694556 3.631030 2.580167 45 H 4.099090 4.604307 3.798732 2.525952 3.094548 46 H 4.288572 7.319558 6.176976 2.624359 3.062927 47 H 4.442129 8.545726 6.759405 3.894338 2.514833 48 H 3.111813 7.776608 5.647064 3.725716 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866752 10.172347 7.450365 5.536725 42 H 11.070688 12.230955 13.937814 11.672021 9.566263 43 H 9.655702 11.096930 13.091853 11.581538 9.261091 44 H 5.955837 7.009040 8.972981 8.261424 6.070478 45 H 4.829022 5.474429 7.277464 6.601007 4.538292 46 H 5.804410 6.861105 8.438372 6.353484 4.009301 47 H 5.388516 6.968960 8.867610 7.527532 5.133018 48 H 6.710706 8.105498 9.918289 8.070940 5.680744 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522804 6.479797 6.126916 4.755448 4.377545 47 H 4.896044 6.910790 6.020252 4.915509 4.848513 48 H 3.518269 5.183751 4.622199 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935268918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000021 -0.000017 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000021 -0.000002918 -0.000001203 2 9 -0.000001146 -0.000001268 -0.000000203 3 9 0.000000991 0.000002914 0.000000966 4 8 0.000000415 0.000000874 0.000000207 5 7 -0.000002023 0.000000616 0.000000888 6 7 -0.000002112 0.000001517 0.000001333 7 7 -0.000002932 0.000002270 0.000001749 8 7 0.000000561 -0.000000927 -0.000000554 9 7 0.000001327 0.000001193 0.000000187 10 6 -0.000002618 0.000002141 0.000001540 11 6 -0.000002409 0.000001274 0.000001144 12 6 -0.000001539 -0.000000240 0.000000333 13 6 0.000000014 -0.000000087 0.000000062 14 6 0.000000486 -0.000001142 -0.000000644 15 6 0.000001867 -0.000000912 -0.000000931 16 6 0.000000521 -0.000001526 -0.000000784 17 6 0.000000237 -0.000002652 -0.000001166 18 6 0.000000386 -0.000001505 -0.000000709 19 6 0.000001079 0.000000809 -0.000000052 20 6 0.000000635 -0.000000914 -0.000000632 21 6 0.000000217 -0.000001482 -0.000000588 22 6 0.000000330 -0.000000855 -0.000000428 23 6 0.000000956 0.000000198 -0.000000173 24 6 0.000001394 0.000000699 -0.000000140 25 6 0.000001224 0.000000180 -0.000000269 26 6 -0.000000042 0.000000378 0.000000267 27 6 0.000000465 0.000001508 0.000000502 28 6 0.000000603 0.000001893 0.000000478 29 6 0.000000036 0.000001169 0.000000555 30 6 -0.000000438 0.000000124 0.000000116 31 6 -0.000000257 -0.000000313 -0.000000146 32 1 -0.000002834 0.000002946 0.000002021 33 1 -0.000002607 0.000000791 0.000001066 34 1 0.000000500 0.000000586 0.000000059 35 1 0.000000117 -0.000001745 -0.000000735 36 1 0.000000010 -0.000003286 -0.000001395 37 1 -0.000000265 -0.000002282 -0.000000862 38 1 0.000000049 -0.000001284 -0.000000572 39 1 0.000001832 0.000001547 0.000000129 40 1 0.000001534 0.000000540 -0.000000173 41 1 0.000000887 0.000002023 0.000000613 42 1 0.000000126 0.000001511 0.000000602 43 1 -0.000000804 -0.000000467 0.000000044 44 1 -0.000001821 -0.000000918 0.000000198 45 1 -0.000001471 -0.000000562 0.000000133 46 1 0.000002252 -0.000000183 -0.000000722 47 1 0.000002303 -0.000001622 -0.000001324 48 1 0.000001945 -0.000000613 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000041 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 24 76 DE= -5.32D-11 DEPred=-7.09D-11 R= 7.51D-01 Trust test= 7.51D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00260 0.00329 0.00369 0.00464 Eigenvalues --- 0.00739 0.00916 0.01036 0.01454 0.01650 Eigenvalues --- 0.01766 0.01810 0.01921 0.02016 0.02103 Eigenvalues --- 0.02147 0.02155 0.02174 0.02192 0.02199 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02247 Eigenvalues --- 0.02266 0.02269 0.02289 0.02382 0.02484 Eigenvalues --- 0.02516 0.02887 0.02972 0.03645 0.04543 Eigenvalues --- 0.04872 0.05012 0.05170 0.05493 0.05565 Eigenvalues --- 0.05663 0.05984 0.06737 0.06947 0.07873 Eigenvalues --- 0.08495 0.08552 0.08902 0.09505 0.12820 Eigenvalues --- 0.13996 0.15581 0.15817 0.15939 0.15974 Eigenvalues --- 0.15992 0.15998 0.16000 0.16005 0.16012 Eigenvalues --- 0.16041 0.16051 0.16350 0.17749 0.17968 Eigenvalues --- 0.19118 0.20009 0.21884 0.22005 0.22076 Eigenvalues --- 0.22714 0.22954 0.23125 0.23643 0.23852 Eigenvalues --- 0.24498 0.24618 0.24845 0.24975 0.25100 Eigenvalues --- 0.25198 0.25496 0.25930 0.26476 0.27847 Eigenvalues --- 0.29298 0.30257 0.30353 0.30998 0.32728 Eigenvalues --- 0.33330 0.34006 0.34531 0.34568 0.34659 Eigenvalues --- 0.34695 0.34949 0.35097 0.35419 0.35482 Eigenvalues --- 0.35504 0.35545 0.35560 0.35618 0.35676 Eigenvalues --- 0.35879 0.36005 0.36188 0.37306 0.38760 Eigenvalues --- 0.39170 0.39716 0.41099 0.42536 0.42628 Eigenvalues --- 0.43799 0.44474 0.45549 0.45823 0.46656 Eigenvalues --- 0.46773 0.47090 0.47288 0.47670 0.48038 Eigenvalues --- 0.49054 0.49327 0.50201 0.52262 0.52897 Eigenvalues --- 0.53616 0.54263 0.55760 0.56881 0.60908 Eigenvalues --- 0.64880 0.68374 1.30174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.21271416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74423 0.25577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 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0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 -0.00000 0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 -0.00000 0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 -0.00000 0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.816811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947389 6.664818 2 9 0 -2.011681 10.803054 2.889763 3 9 0 2.350265 9.529786 -0.057529 4 8 0 1.107039 8.410694 4.442013 5 7 0 1.134212 11.170561 5.057571 6 7 0 2.182587 10.901258 5.861192 7 7 0 2.702030 12.555248 4.412905 8 7 0 -0.483030 7.355936 6.490640 9 7 0 3.712638 4.225107 12.039497 10 6 0 3.095509 11.755737 5.439664 11 6 0 1.462520 12.152728 4.199077 12 6 0 -0.086753 10.392897 5.137866 13 6 0 -0.045005 9.172791 4.182605 14 6 0 -1.330217 8.307875 4.366042 15 6 0 -1.303478 7.079285 3.446901 16 6 0 -1.463205 7.860770 5.798676 17 6 0 -2.194700 7.255917 8.035759 18 6 0 -0.875985 7.013157 7.769641 19 6 0 2.938063 4.698397 11.320598 20 6 0 0.107489 6.424503 8.696825 21 6 0 -0.142955 6.372183 10.074308 22 6 0 0.779630 5.804012 10.938440 23 6 0 1.975768 5.285866 10.427735 24 6 0 2.242381 5.340247 9.055393 25 6 0 1.310165 5.907507 8.199308 26 6 0 0.060982 9.664508 2.744028 27 6 0 1.175199 9.353320 1.965700 28 6 0 1.265691 9.842706 0.671718 29 6 0 0.286425 10.641199 0.103398 30 6 0 -0.830067 10.957697 0.870895 31 6 0 -0.920388 10.467512 2.162837 32 1 0 4.075857 11.808462 5.891466 33 1 0 0.775051 12.536843 3.457783 34 1 0 0.974048 7.975500 5.303723 35 1 0 -2.195505 8.928122 4.118688 36 1 0 -2.751216 7.051396 8.938308 37 1 0 -1.057023 6.792820 10.479337 38 1 0 0.584454 5.766639 12.004083 39 1 0 3.171360 4.937435 8.667966 40 1 0 1.505790 5.947128 7.134039 41 1 0 1.965572 8.736571 2.373477 42 1 0 0.399761 11.002882 -0.911423 43 1 0 -1.629392 11.578480 0.483749 44 1 0 -0.934983 11.038162 4.903599 45 1 0 -0.171379 10.052845 6.171525 46 1 0 -0.415510 6.478918 3.655507 47 1 0 -2.191309 6.465045 3.611123 48 1 0 -1.283015 7.385915 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828143 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660593 4.226025 4.800402 0.000000 5 N 5.455238 3.838111 5.507737 2.827811 0.000000 6 N 5.987381 5.141101 6.077854 3.061664 1.348118 7 N 7.641767 5.254448 5.409430 4.440966 2.188837 8 N 2.555513 5.213992 7.458666 2.799591 4.384121 9 N 9.343840 12.639417 13.279071 9.057044 10.180123 10 C 7.260209 5.787313 5.977405 4.017292 2.082093 11 C 6.584103 3.950443 5.078051 3.766723 1.345158 12 C 4.072489 2.987900 5.803115 2.416295 1.449815 13 C 4.022184 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723274 3.831241 5.624573 2.928053 5.027437 16 C 1.734138 4.173684 7.184936 2.957889 4.272063 17 C 1.716966 6.252755 9.556594 5.014977 5.939334 18 C 2.539539 6.282224 8.832140 4.118082 5.355392 19 C 8.188733 11.525874 12.375362 8.027996 9.185221 20 C 3.984525 7.575260 9.555707 4.800779 6.068229 21 C 4.696683 8.645371 10.901409 6.118886 7.058558 22 C 6.071702 9.877401 11.715785 7.007535 7.969328 23 C 6.755380 10.156778 11.317768 6.807945 8.011025 24 C 6.293532 9.271154 10.030415 5.656847 7.155639 25 C 4.977563 7.949359 9.076237 4.519344 6.131982 26 C 5.240787 2.369274 3.620454 2.355725 2.961840 27 C 6.417432 3.621024 2.346354 2.650531 3.586601 28 C 7.575731 4.072242 1.343883 4.036206 4.584342 29 C 7.801789 3.615427 2.349589 4.946933 5.053988 30 C 6.868850 2.344345 3.607687 4.795049 4.629466 31 C 5.548992 1.353488 4.062822 3.679077 3.618722 32 H 8.065491 6.861427 6.600044 4.739158 3.123391 33 H 6.732128 3.330848 4.886830 4.254884 2.134255 34 H 4.165825 4.768316 5.749156 0.974487 3.208529 35 H 2.834384 2.249316 6.202162 3.358433 4.122748 36 H 2.452842 7.155889 10.634501 6.078692 6.864706 37 H 4.417750 8.636838 11.407284 6.614375 7.304907 38 H 6.771131 10.732019 12.757815 8.028015 8.818086 39 H 7.120632 9.729185 9.894350 5.846676 7.485772 40 H 4.918509 7.346189 8.078814 3.670853 5.633297 41 H 6.582531 4.511701 2.585917 2.263210 3.717503 42 H 8.834248 4.505995 2.589134 5.989905 6.016346 43 H 7.291712 2.556625 4.508636 5.761144 5.359454 44 H 4.094853 2.295668 6.138472 3.359539 2.079135 45 H 3.531247 3.836598 6.740429 2.705961 2.048109 46 H 4.207411 4.672502 5.544722 2.582345 5.136042 47 H 3.481088 4.401244 6.593749 3.918549 5.940806 48 H 4.619231 3.528301 4.881608 3.307197 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480070 6.441618 0.000000 9 N 9.224072 11.339201 7.628600 0.000000 10 C 1.319563 1.359513 5.767907 10.032400 0.000000 11 C 2.201658 1.320655 5.660887 11.374638 2.088853 12 C 2.435475 3.602588 3.348158 10.005474 3.474940 13 C 3.281376 4.363515 2.969824 10.016497 4.256130 14 C 4.615290 5.856739 2.477464 10.048945 5.712046 15 C 5.708672 6.852987 3.164494 10.350868 6.722455 16 C 4.747661 6.427105 1.301697 8.885677 6.006791 17 C 6.097368 8.073781 2.308074 7.753217 7.414472 18 C 5.302299 7.401665 1.381215 6.860055 6.610115 19 C 8.297671 10.464322 6.488057 1.157923 9.187830 20 C 5.691062 7.916417 2.466482 5.385898 6.925275 21 C 6.608405 8.853006 3.731769 4.830890 7.807063 22 C 7.329983 9.584228 4.877059 3.508247 8.427507 23 C 7.240769 9.463063 5.082480 2.596094 8.245843 24 C 6.413372 8.591869 4.250744 3.508571 7.413491 25 C 5.582603 7.776027 2.869328 4.832121 6.708569 26 C 3.968308 4.256367 4.434248 11.372221 4.565966 27 C 4.311125 4.309567 5.216737 11.585273 4.639787 28 C 5.375116 4.839156 6.565204 12.913999 5.453552 29 C 6.067558 5.298168 7.223702 13.977684 6.132608 30 C 5.829437 5.251068 6.683910 13.809475 6.076237 31 C 4.847105 4.747985 5.348184 12.569048 5.340838 32 H 2.099620 2.152030 6.400581 9.769211 1.080735 33 H 3.229965 2.150778 6.133742 12.302853 3.150000 34 H 3.214250 4.975297 1.978815 8.181441 4.336966 35 H 5.108550 6.101513 3.321219 10.943661 6.142900 36 H 6.973701 8.972712 3.350893 7.706276 8.279827 37 H 6.978653 9.172658 4.068939 5.637102 8.201974 38 H 8.164157 10.401699 5.836390 3.487564 9.233975 39 H 6.665046 8.738243 4.893309 3.488211 7.544332 40 H 5.159613 7.245883 2.520736 5.647925 6.256042 41 H 4.110611 4.391348 4.985262 10.809140 4.449003 42 H 7.004078 6.004894 8.298800 14.987986 6.940472 43 H 6.626213 5.929044 7.431471 14.701860 6.849613 44 H 3.264195 3.971171 4.035064 10.905922 4.128819 45 H 2.521362 4.196575 2.733547 9.136806 3.756064 46 H 5.583211 6.871281 2.968451 9.613145 6.584473 47 H 6.623727 7.853546 3.464609 10.531448 7.699703 48 H 6.029652 6.830776 4.169488 11.308921 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435024 2.956849 2.518804 1.506661 2.483360 17 C 7.216242 4.762548 4.810653 3.914175 4.677937 18 C 6.680773 4.355659 4.268650 3.669756 4.344331 19 C 10.414429 8.933253 8.936992 8.922577 9.254966 20 C 7.407997 5.334049 5.287204 4.936575 5.475516 21 C 8.397059 6.366927 6.524198 6.143354 6.765304 22 C 9.283940 7.446821 7.594077 7.342833 7.879646 23 C 9.285118 7.636654 7.628458 7.536989 7.918451 24 C 8.402493 6.804495 6.607919 6.600022 6.859487 25 C 7.418076 5.607364 5.350932 5.237109 5.548835 26 C 3.205107 2.506558 1.523983 2.531170 3.006520 27 C 3.592660 3.568736 2.536958 3.623769 3.675463 28 C 4.221043 4.698754 3.806972 4.768907 4.683883 29 C 4.521339 5.054383 4.348103 5.121335 5.137512 30 C 4.214362 4.367900 3.843128 4.414494 4.679957 31 C 3.558719 3.090520 2.553833 3.112251 3.643578 32 H 3.132447 4.460835 5.181551 6.618660 7.568240 33 H 1.081515 2.856902 3.537613 4.810536 5.839978 34 H 4.348343 2.645112 1.931031 2.509851 3.072151 35 H 4.877059 2.762449 2.165317 1.092984 2.159909 36 H 8.138764 5.719122 5.868611 4.950110 5.679109 37 H 8.632402 6.514084 6.807148 6.304157 7.042582 38 H 10.122809 8.306487 8.554158 8.274269 8.860740 39 H 8.657457 7.269042 6.957134 7.080298 7.202168 40 H 6.864790 5.126964 4.639055 4.612794 4.771662 41 H 3.905894 3.820641 2.739645 3.875090 3.819100 42 H 5.344980 6.099399 5.431038 6.173129 6.106605 43 H 4.867580 5.044417 4.688193 5.085131 5.397151 44 H 2.736171 1.091211 2.188950 2.810630 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001215 4.198178 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092017 48 H 5.788068 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939345 3.765102 2.455015 2.421146 25 C 4.155701 3.758860 2.487233 3.722156 1.400442 26 C 3.861022 6.236331 5.758850 10.319758 6.777580 27 C 4.886776 7.252649 6.585548 10.596702 7.417952 28 C 6.136827 8.537849 7.935593 11.944010 8.799312 29 C 6.574814 8.974322 8.560676 12.968178 9.573899 30 C 5.854472 8.179283 7.946962 12.750448 9.092527 31 C 4.506560 6.813914 6.585651 11.490645 7.752126 32 H 6.802506 8.040120 7.144454 9.017930 7.252930 33 H 5.688166 7.593778 7.199246 11.311221 8.077989 34 H 2.489647 4.245324 3.229470 7.127380 3.830099 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734930 2.724660 4.588577 2.160808 38 H 6.861879 5.068456 4.649429 2.673531 3.405619 39 H 6.185298 5.879596 4.636444 2.673578 3.405806 40 H 3.776262 4.027362 2.685751 4.597609 2.150682 41 H 4.924991 7.180643 6.337444 9.864257 6.984473 42 H 7.639957 10.041067 9.638792 13.993278 10.647320 43 H 6.488253 8.719918 8.630991 13.624774 9.850627 44 H 3.343052 5.069782 4.941492 9.816872 6.063098 45 H 2.571580 3.923264 3.505731 8.053055 4.429422 46 H 2.756874 4.791226 4.174152 8.553965 5.068666 47 H 2.695101 4.494762 4.395881 9.426955 5.581261 48 H 3.437675 5.711759 5.399198 10.229371 6.521032 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038284 9.086709 9.048661 7.955568 6.740593 27 C 8.739235 9.657335 9.422905 8.216287 7.123883 28 C 10.121142 11.043228 10.791148 9.566194 8.494256 29 C 10.854857 11.876017 11.752677 10.586032 9.433963 30 C 10.305429 11.423968 11.461918 10.391424 9.153723 31 C 8.942455 10.082138 10.175742 9.154195 7.887205 32 H 8.052805 8.508259 8.217808 7.430334 6.913498 33 H 9.089784 10.064356 10.129098 9.234570 8.168017 34 H 5.155270 6.041787 5.873081 4.756917 3.574071 35 H 6.798176 8.069728 8.394619 7.545776 6.169708 36 H 2.924867 4.245394 5.261166 5.279939 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327006 9.130441 8.762337 7.500643 6.509491 42 H 11.934161 12.945725 12.796272 11.610259 10.478412 43 H 11.013348 12.183941 12.307601 11.286242 10.016525 44 H 7.009629 8.170406 8.489845 7.732999 6.498154 45 H 5.364681 6.456042 6.741636 6.029222 4.846721 46 H 6.425472 7.411138 7.280430 6.125334 4.893934 47 H 6.780644 7.934294 8.075964 7.110756 5.798500 48 H 7.825723 8.926568 8.915988 7.805407 6.523574 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463806 6.245558 7.015984 7.070928 33 H 3.044609 3.538537 3.906566 3.883828 3.429591 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021670 4.065927 36 H 7.287381 8.326634 9.605387 10.008476 9.166960 37 H 8.326555 9.166295 10.530251 11.147869 10.474725 38 H 10.060618 10.676254 12.062376 12.863766 12.365106 39 H 8.192235 8.270736 9.572526 10.686796 10.632464 40 H 5.931153 6.198642 7.549488 8.541140 8.353981 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034871 45 H 3.457243 4.471193 5.688339 6.113747 5.417500 46 H 3.347510 3.694318 4.800469 5.516772 5.290121 47 H 4.007647 4.731059 5.656814 5.990289 5.435600 48 H 2.667873 3.178208 3.938817 4.281186 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965708 4.924728 0.000000 35 H 2.796606 7.125242 4.720580 3.515375 0.000000 36 H 7.805690 8.861255 8.518266 5.285997 5.201889 37 H 9.093195 8.517726 9.254864 5.684273 6.805402 38 H 11.009673 9.276723 10.904643 7.065811 8.938826 39 H 9.467886 7.465794 9.520468 5.037475 8.088557 40 H 7.143743 6.519545 7.581107 2.783361 5.628343 41 H 3.371838 5.125043 4.127363 3.185701 4.516306 42 H 3.388286 7.774442 4.645840 6.937066 6.028437 43 H 2.134542 7.864233 3.942674 6.556791 4.534056 44 H 2.799577 5.165051 2.694559 3.631032 2.580168 45 H 4.099091 4.604306 3.798733 2.525954 3.094548 46 H 4.288572 7.319558 6.176972 2.624355 3.062927 47 H 4.442129 8.545725 6.759403 3.894335 2.514833 48 H 3.111814 7.776609 5.647061 3.725714 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304760 0.000000 38 H 4.709169 2.464214 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257416 8.866748 10.172343 7.450366 5.536727 42 H 11.070686 12.230954 13.937814 11.672023 9.566264 43 H 9.655700 11.096932 13.091857 11.581542 9.261093 44 H 5.955828 7.009042 8.972989 8.261440 6.070491 45 H 4.829011 5.474429 7.277471 6.601026 4.538308 46 H 5.804415 6.861102 8.438364 6.353468 4.009286 47 H 5.388525 6.968959 8.867604 7.527514 5.133002 48 H 6.710711 8.105497 9.918285 8.070928 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966344 4.506575 0.000000 45 H 4.552396 7.169164 6.066643 1.778082 0.000000 46 H 3.522804 6.479797 6.126916 4.755448 4.377545 47 H 4.896045 6.910791 6.020252 4.915510 4.848513 48 H 3.518270 5.183751 4.622199 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934590077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000012 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 -0.000002999 -0.000001261 2 9 -0.000000894 -0.000001332 -0.000000289 3 9 0.000001082 0.000002885 0.000000865 4 8 0.000000471 0.000000872 0.000000152 5 7 -0.000001909 0.000000829 0.000000874 6 7 -0.000002101 0.000001334 0.000001042 7 7 -0.000002877 0.000002168 0.000001736 8 7 0.000000547 -0.000000771 -0.000000483 9 7 0.000001309 0.000001266 0.000000184 10 6 -0.000002616 0.000002286 0.000001705 11 6 -0.000002655 0.000001148 0.000001297 12 6 -0.000001429 -0.000000255 0.000000286 13 6 -0.000000192 -0.000000020 -0.000000027 14 6 0.000000557 -0.000001043 -0.000000621 15 6 0.000001833 -0.000000860 -0.000000878 16 6 0.000000572 -0.000001607 -0.000000738 17 6 0.000000166 -0.000002704 -0.000001189 18 6 0.000000517 -0.000001539 -0.000000749 19 6 0.000001000 0.000000815 -0.000000132 20 6 0.000000615 -0.000000922 -0.000000589 21 6 0.000000182 -0.000001497 -0.000000675 22 6 0.000000446 -0.000000943 -0.000000507 23 6 0.000001052 0.000000165 -0.000000180 24 6 0.000001400 0.000000731 0.000000075 25 6 0.000001179 0.000000220 -0.000000252 26 6 0.000000002 0.000000388 0.000000156 27 6 0.000000503 0.000001482 0.000000446 28 6 0.000000487 0.000001846 0.000000727 29 6 0.000000146 0.000001176 0.000000420 30 6 -0.000000451 0.000000133 0.000000187 31 6 -0.000000584 -0.000000242 0.000000132 32 1 -0.000002811 0.000002935 0.000002002 33 1 -0.000002590 0.000000833 0.000001084 34 1 0.000000475 0.000000518 0.000000158 35 1 0.000000140 -0.000001719 -0.000000757 36 1 -0.000000008 -0.000003309 -0.000001385 37 1 -0.000000295 -0.000002324 -0.000000864 38 1 0.000000019 -0.000001309 -0.000000556 39 1 0.000001828 0.000001610 0.000000127 40 1 0.000001550 0.000000575 -0.000000203 41 1 0.000000855 0.000002028 0.000000576 42 1 0.000000126 0.000001531 0.000000582 43 1 -0.000000807 -0.000000434 0.000000040 44 1 -0.000001864 -0.000000906 0.000000138 45 1 -0.000001480 -0.000000583 0.000000189 46 1 0.000002286 -0.000000209 -0.000000716 47 1 0.000002290 -0.000001638 -0.000001325 48 1 0.000001948 -0.000000608 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000070 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 24 77 DE= 3.77D-11 DEPred=-6.82D-12 R=-5.54D+00 Trust test=-5.54D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00258 0.00285 0.00430 0.00657 Eigenvalues --- 0.00718 0.00937 0.01136 0.01608 0.01654 Eigenvalues --- 0.01777 0.01881 0.01958 0.02015 0.02103 Eigenvalues --- 0.02147 0.02156 0.02174 0.02193 0.02199 Eigenvalues --- 0.02208 0.02211 0.02228 0.02234 0.02253 Eigenvalues --- 0.02267 0.02272 0.02290 0.02378 0.02486 Eigenvalues --- 0.02616 0.02818 0.02978 0.03662 0.04541 Eigenvalues --- 0.04899 0.05104 0.05200 0.05528 0.05573 Eigenvalues --- 0.05670 0.06038 0.06725 0.07058 0.07929 Eigenvalues --- 0.08441 0.08504 0.08952 0.09469 0.12791 Eigenvalues --- 0.14390 0.15547 0.15842 0.15942 0.15974 Eigenvalues --- 0.15991 0.15998 0.16000 0.16006 0.16013 Eigenvalues --- 0.16037 0.16052 0.16373 0.17790 0.18010 Eigenvalues --- 0.19135 0.20159 0.21952 0.22021 0.22053 Eigenvalues --- 0.22786 0.22956 0.23263 0.23666 0.23826 Eigenvalues --- 0.24463 0.24615 0.24845 0.24975 0.25096 Eigenvalues --- 0.25230 0.25491 0.25895 0.26549 0.27721 Eigenvalues --- 0.29312 0.30301 0.30439 0.31079 0.32917 Eigenvalues --- 0.33297 0.33985 0.34283 0.34550 0.34568 Eigenvalues --- 0.34693 0.34918 0.35066 0.35438 0.35483 Eigenvalues --- 0.35504 0.35547 0.35563 0.35617 0.35667 Eigenvalues --- 0.35885 0.36008 0.36176 0.37095 0.38600 Eigenvalues --- 0.39262 0.39560 0.40795 0.42490 0.42592 Eigenvalues --- 0.43513 0.44430 0.45691 0.45824 0.46599 Eigenvalues --- 0.46839 0.47079 0.47321 0.47680 0.48037 Eigenvalues --- 0.48850 0.49491 0.50258 0.52409 0.52889 Eigenvalues --- 0.53505 0.54263 0.55784 0.56677 0.60705 Eigenvalues --- 0.65015 0.68565 1.30197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.13457356D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86813160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 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0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.382999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947339 6.664797 2 9 0 -2.011674 10.803070 2.889780 3 9 0 2.350249 9.529787 -0.057540 4 8 0 1.107032 8.410672 4.441999 5 7 0 1.134231 11.170536 5.057574 6 7 0 2.182609 10.901218 5.861187 7 7 0 2.702055 12.555222 4.412916 8 7 0 -0.483033 7.355940 6.490639 9 7 0 3.712654 4.225175 12.039519 10 6 0 3.095533 11.755698 5.439664 11 6 0 1.462541 12.152712 4.199090 12 6 0 -0.086740 10.392883 5.137870 13 6 0 -0.045007 9.172781 4.182601 14 6 0 -1.330225 8.307876 4.366039 15 6 0 -1.303502 7.079293 3.446887 16 6 0 -1.463212 7.860760 5.798669 17 6 0 -2.194714 7.255872 8.035740 18 6 0 -0.875992 7.013143 7.769633 19 6 0 2.938075 4.698450 11.320614 20 6 0 0.107486 6.424504 8.696823 21 6 0 -0.142968 6.372174 10.074304 22 6 0 0.779622 5.804020 10.938441 23 6 0 1.975775 5.285901 10.427745 24 6 0 2.242398 5.340292 9.055405 25 6 0 1.310177 5.907536 8.199315 26 6 0 0.060979 9.664508 2.744028 27 6 0 1.175189 9.353316 1.965693 28 6 0 1.265680 9.842711 0.671714 29 6 0 0.286419 10.641216 0.103404 30 6 0 -0.830067 10.957718 0.870908 31 6 0 -0.920387 10.467525 2.162847 32 1 0 4.075884 11.808411 5.891462 33 1 0 0.775070 12.536839 3.457804 34 1 0 0.974045 7.975485 5.303713 35 1 0 -2.195509 8.928132 4.118694 36 1 0 -2.751235 7.051333 8.938283 37 1 0 -1.057048 6.792791 10.479326 38 1 0 0.584438 5.766639 12.004083 39 1 0 3.171389 4.937501 8.667985 40 1 0 1.505811 5.947164 7.134047 41 1 0 1.965559 8.736557 2.373461 42 1 0 0.399753 11.002906 -0.911415 43 1 0 -1.629388 11.578511 0.483770 44 1 0 -0.934965 11.038156 4.903608 45 1 0 -0.171365 10.052826 6.171527 46 1 0 -0.415539 6.478916 3.655484 47 1 0 -2.191338 6.465061 3.611108 48 1 0 -1.283041 7.385932 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828158 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660601 4.226024 4.800402 0.000000 5 N 5.455274 3.838109 5.507735 2.827812 0.000000 6 N 5.987417 5.141099 6.077849 3.061663 1.348118 7 N 7.641802 5.254447 5.409436 4.440972 2.188837 8 N 2.555512 5.213984 7.458668 2.799587 4.384103 9 N 9.343841 12.639397 13.279077 9.057039 10.180072 10 C 7.260245 5.787311 5.977406 4.017296 2.082093 11 C 6.584137 3.950442 5.078057 3.766730 1.345158 12 C 4.072523 2.987898 5.803114 2.416296 1.449815 13 C 4.022197 2.863041 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882771 2.440606 3.840129 15 C 3.723251 3.831238 5.624573 2.928053 5.027438 16 C 1.734138 4.173684 7.184937 2.957890 4.272067 17 C 1.716966 6.252762 9.556597 5.014984 5.939356 18 C 2.539539 6.282220 8.832144 4.118085 5.355388 19 C 8.188734 11.525856 12.375368 8.027992 9.185174 20 C 3.984525 7.575251 9.555712 4.800779 6.068209 21 C 4.696682 8.645362 10.901417 6.118891 7.058547 22 C 6.071701 9.877388 11.715793 7.007538 7.969306 23 C 6.755381 10.156763 11.317774 6.807941 8.010984 24 C 6.293532 9.271139 10.030417 5.656837 7.155588 25 C 4.977564 7.949346 9.076238 4.519334 6.131938 26 C 5.240797 2.369273 3.620454 2.355725 2.961839 27 C 6.417438 3.621024 2.346354 2.650531 3.586599 28 C 7.575736 4.072242 1.343883 4.036205 4.584339 29 C 7.801795 3.615427 2.349590 4.946933 5.053985 30 C 6.868859 2.344345 3.607688 4.795048 4.629464 31 C 5.549003 1.353487 4.062822 3.679077 3.618720 32 H 8.065527 6.861426 6.600043 4.739161 3.123391 33 H 6.732160 3.330848 4.886838 4.254890 2.134255 34 H 4.165834 4.768315 5.749159 0.974487 3.208519 35 H 2.834385 2.249315 6.202163 3.358433 4.122747 36 H 2.452842 7.155898 10.634505 6.078700 6.864735 37 H 4.417749 8.636832 11.407294 6.614386 7.304913 38 H 6.771130 10.732006 12.757825 8.028021 8.818070 39 H 7.120633 9.729167 9.894349 5.846661 7.485707 40 H 4.918511 7.346178 8.078811 3.670833 5.633243 41 H 6.582535 4.511701 2.585917 2.263210 3.717502 42 H 8.834253 4.505995 2.589134 5.989905 6.016343 43 H 7.291722 2.556625 4.508636 5.761144 5.359452 44 H 4.094891 2.295664 6.138468 3.359540 2.079135 45 H 3.531286 3.836596 6.740429 2.705963 2.048109 46 H 4.207390 4.672500 5.544721 2.582346 5.136044 47 H 3.481053 4.401241 6.593749 3.918549 5.940806 48 H 4.619212 3.528297 4.881608 3.307197 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480050 6.441602 0.000000 9 N 9.224011 11.339139 7.628601 0.000000 10 C 1.319563 1.359513 5.767889 10.032333 0.000000 11 C 2.201658 1.320655 5.660872 11.374585 2.088853 12 C 2.435475 3.602589 3.348141 10.005437 3.474940 13 C 3.281374 4.363519 2.969817 10.016485 4.256132 14 C 4.615289 5.856742 2.477467 10.048949 5.712047 15 C 5.708671 6.852991 3.164511 10.350901 6.722457 16 C 4.747663 6.427109 1.301697 8.885678 6.006795 17 C 6.097392 8.073804 2.308074 7.753217 7.414497 18 C 5.302296 7.401663 1.381215 6.860055 6.610113 19 C 8.297615 10.464266 6.488058 1.157923 9.187769 20 C 5.691040 7.916397 2.466482 5.385898 6.925253 21 C 6.608397 8.852996 3.731768 4.830890 7.807054 22 C 7.329960 9.584203 4.877059 3.508247 8.427483 23 C 7.240720 9.463017 5.082480 2.596094 8.245792 24 C 6.413307 8.591810 4.250746 3.508571 7.413424 25 C 5.582548 7.775980 2.869329 4.832122 6.708514 26 C 3.968305 4.256371 4.434245 11.372213 4.565966 27 C 4.311121 4.309573 5.216737 11.585272 4.639788 28 C 5.375111 4.839161 6.565204 12.913999 5.453552 29 C 6.067553 5.298170 7.223701 13.977679 6.132607 30 C 5.829433 5.251069 6.683907 13.809465 6.076236 31 C 4.847102 4.747987 5.348179 12.569036 5.340837 32 H 2.099620 2.152030 6.400564 9.769135 1.080735 33 H 3.229964 2.150778 6.133728 12.302804 3.150000 34 H 3.214237 4.975292 1.978813 8.181436 4.336958 35 H 5.108548 6.101514 3.321217 10.943658 6.142899 36 H 6.973733 8.972742 3.350893 7.706276 8.279860 37 H 6.978665 9.172666 4.068938 5.637101 8.201986 38 H 8.164143 10.401681 5.836389 3.487564 9.233960 39 H 6.664963 8.738167 4.893310 3.488212 7.544244 40 H 5.159543 7.245825 2.520739 5.647925 6.255974 41 H 4.110608 4.391355 4.985264 10.809144 4.449006 42 H 7.004073 6.004896 8.298799 14.987983 6.940470 43 H 6.626210 5.929043 7.431467 14.701847 6.849610 44 H 3.264196 3.971168 4.035049 10.905883 4.128817 45 H 2.521364 4.196575 2.733526 9.136764 3.756064 46 H 5.583212 6.871287 2.968473 9.613187 6.584478 47 H 6.623727 7.853550 3.464631 10.531492 7.699705 48 H 6.029650 6.830779 4.169502 11.308954 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956852 2.518805 1.506662 2.483360 17 C 7.216262 4.762567 4.810661 3.914175 4.677928 18 C 6.680770 4.355656 4.268650 3.669757 4.344339 19 C 10.414380 8.933218 8.936982 8.922581 9.254997 20 C 7.407978 5.334032 5.287199 4.936577 5.475534 21 C 8.397048 6.366917 6.524198 6.143355 6.765317 22 C 9.283917 7.446803 7.594073 7.342835 7.879665 23 C 9.285077 7.636623 7.628448 7.536992 7.918478 24 C 8.402442 6.804457 6.607905 6.600026 6.859520 25 C 7.418034 5.607331 5.350919 5.237114 5.548865 26 C 3.205112 2.506557 1.523982 2.531170 3.006519 27 C 3.592666 3.568735 2.536958 3.623769 3.675463 28 C 4.221047 4.698752 3.806972 4.768907 4.683883 29 C 4.521342 5.054381 4.348103 5.121335 5.137511 30 C 4.214363 4.367898 3.843128 4.414494 4.679956 31 C 3.558720 3.090518 2.553832 3.112251 3.643576 32 H 3.132447 4.460836 5.181552 6.618661 7.568242 33 H 1.081515 2.856902 3.537618 4.810539 5.839982 34 H 4.348338 2.645104 1.931030 2.509856 3.072163 35 H 4.877059 2.762448 2.165316 1.092984 2.159909 36 H 8.138791 5.719146 5.868621 4.950110 5.679097 37 H 8.632407 6.514086 6.807152 6.304157 7.042587 38 H 10.122791 8.306473 8.554156 8.274270 8.860755 39 H 8.657393 7.268996 6.957117 7.080303 7.202207 40 H 6.864741 5.126924 4.639038 4.612801 4.771699 41 H 3.905901 3.820642 2.739645 3.875091 3.819101 42 H 5.344982 6.099397 5.431038 6.173129 6.106604 43 H 4.867580 5.044415 4.688193 5.085132 5.397150 44 H 2.736167 1.091211 2.188949 2.810631 4.234437 45 H 3.312050 1.091443 2.178594 2.765429 4.188949 46 H 6.001221 4.198180 2.769848 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092018 48 H 5.788070 4.239794 2.812082 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939345 3.765103 2.455015 2.421146 25 C 4.155703 3.758860 2.487233 3.722156 1.400441 26 C 3.861023 6.236337 5.758851 10.319750 6.777578 27 C 4.886777 7.252654 6.585551 10.596702 7.417954 28 C 6.136827 8.537853 7.935595 11.944011 8.799314 29 C 6.574815 8.974326 8.560677 12.968175 9.573898 30 C 5.854473 8.179288 7.946961 12.750438 9.092523 31 C 4.506561 6.813920 6.585650 11.490633 7.752121 32 H 6.802509 8.040145 7.144452 9.017862 7.252908 33 H 5.688170 7.593796 7.199243 11.311176 8.077971 34 H 2.489651 4.245332 3.229474 7.127375 3.830099 35 H 2.120816 4.259073 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734930 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673530 3.405619 39 H 6.185300 5.879596 4.636445 2.673579 3.405806 40 H 3.776265 4.027363 2.685752 4.597609 2.150682 41 H 4.924992 7.180648 6.337448 9.864261 6.984478 42 H 7.639958 10.041071 9.638793 13.993276 10.647320 43 H 6.488254 8.719923 8.630991 13.624762 9.850622 44 H 3.343057 5.069802 4.941489 9.816836 6.063082 45 H 2.571584 3.923287 3.505726 8.053015 4.429401 46 H 2.756874 4.791218 4.174164 8.554005 5.068690 47 H 2.695101 4.494748 4.395891 9.426997 5.581284 48 H 3.437675 5.711752 5.399206 10.229401 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038284 9.086706 9.048655 7.955559 6.740585 27 C 8.739240 9.657338 9.422904 8.216283 7.123880 28 C 10.121147 11.043232 10.791149 9.566192 8.494254 29 C 10.854858 11.876016 11.752674 10.586028 9.433959 30 C 10.305426 11.423963 11.461911 10.391415 9.153717 31 C 8.942451 10.082131 10.175732 9.154184 7.887196 32 H 8.052797 8.508234 8.217753 7.430260 6.913439 33 H 9.089772 10.064333 10.129061 9.234526 8.167982 34 H 5.155275 6.041790 5.873077 4.756906 3.574060 35 H 6.798171 8.069723 8.394616 7.545776 6.169708 36 H 2.924868 4.245395 5.261166 5.279939 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762341 7.500642 6.509490 42 H 11.934163 12.945726 12.796271 11.610256 10.478409 43 H 11.013343 12.183933 12.307591 11.286232 10.016518 44 H 7.009617 8.170386 8.489814 7.732962 6.498123 45 H 5.364669 6.456021 6.741601 6.029178 4.846682 46 H 6.425491 7.411165 7.280466 6.125377 4.893973 47 H 6.780660 7.934317 8.076001 7.110801 5.798541 48 H 7.825735 8.926587 8.916015 7.805439 6.523602 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463806 6.245557 7.015982 7.070926 33 H 3.044616 3.538546 3.906574 3.883834 3.429594 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287388 8.326640 9.605392 10.008481 9.166966 37 H 8.326559 9.166303 10.530258 11.147872 10.474724 38 H 10.060617 10.676259 12.062381 12.863766 12.365100 39 H 8.192223 8.270728 9.572521 10.686789 10.632454 40 H 5.931143 6.198634 7.549483 8.541135 8.353974 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969034 4.034866 45 H 3.457243 4.471193 5.688338 6.113746 5.417498 46 H 3.347509 3.694318 4.800468 5.516771 5.290120 47 H 4.007646 4.731059 5.656813 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281184 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965699 4.924725 0.000000 35 H 2.796606 7.125242 4.720580 3.515377 0.000000 36 H 7.805697 8.861290 8.518289 5.286006 5.201888 37 H 9.093194 8.517742 9.254865 5.684283 6.805396 38 H 11.009666 9.276709 10.904624 7.065815 8.938820 39 H 9.467873 7.465694 9.520413 5.037459 8.088558 40 H 7.143734 6.519471 7.581066 2.783341 5.628347 41 H 3.371838 5.125045 4.127373 3.185704 4.516307 42 H 3.388287 7.774439 4.645846 6.937067 6.028438 43 H 2.134543 7.864230 3.942675 6.556791 4.534057 44 H 2.799573 5.165051 2.694554 3.631026 2.580167 45 H 4.099089 4.604306 3.798730 2.525947 3.094546 46 H 4.288571 7.319562 6.176978 2.624371 3.062927 47 H 4.442127 8.545728 6.759406 3.894347 2.514833 48 H 3.111810 7.776610 5.647064 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304762 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479221 0.000000 41 H 8.257421 8.866760 10.172354 7.450361 5.536719 42 H 11.070691 12.230957 13.937815 11.672018 9.566261 43 H 9.655707 11.096929 13.091848 11.581531 9.261087 44 H 5.955854 7.009041 8.972971 8.261396 6.070456 45 H 4.829040 5.474431 7.277454 6.600974 4.538262 46 H 5.804404 6.861113 8.438388 6.353517 4.009333 47 H 5.388505 6.968962 8.867624 7.527568 5.133052 48 H 6.710700 8.105502 9.918300 8.070966 5.680767 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552397 7.169163 6.066640 1.778082 0.000000 46 H 3.522805 6.479796 6.126914 4.755449 4.377549 47 H 4.896045 6.910789 6.020250 4.915510 4.848515 48 H 3.518271 5.183750 4.622196 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936746484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000035 -0.000014 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2272 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000068 -0.000002930 -0.000001188 2 9 -0.000001053 -0.000001288 -0.000000292 3 9 0.000000970 0.000002923 0.000000959 4 8 0.000000446 0.000000963 0.000000277 5 7 -0.000002275 0.000000700 0.000000960 6 7 -0.000002056 0.000001600 0.000001324 7 7 -0.000003036 0.000002269 0.000001855 8 7 0.000000708 -0.000000942 -0.000000632 9 7 0.000001285 0.000001228 0.000000137 10 6 -0.000002478 0.000002071 0.000001489 11 6 -0.000002471 0.000001076 0.000001068 12 6 -0.000001169 -0.000000156 0.000000208 13 6 -0.000000134 -0.000000182 0.000000156 14 6 0.000000637 -0.000001016 -0.000000598 15 6 0.000001744 -0.000000933 -0.000000923 16 6 0.000000299 -0.000001523 -0.000000689 17 6 0.000000147 -0.000002631 -0.000001107 18 6 0.000000415 -0.000001475 -0.000000802 19 6 0.000001071 0.000000815 -0.000000051 20 6 0.000000560 -0.000000917 -0.000000541 21 6 0.000000197 -0.000001436 -0.000000584 22 6 0.000000291 -0.000000891 -0.000000499 23 6 0.000001056 0.000000139 -0.000000101 24 6 0.000001315 0.000000797 -0.000000186 25 6 0.000001357 0.000000081 -0.000000303 26 6 0.000000071 0.000000381 0.000000066 27 6 0.000000466 0.000001451 0.000000565 28 6 0.000000610 0.000001880 0.000000458 29 6 0.000000075 0.000001190 0.000000500 30 6 -0.000000451 0.000000091 0.000000224 31 6 -0.000000462 -0.000000216 -0.000000123 32 1 -0.000002806 0.000002939 0.000002045 33 1 -0.000002577 0.000000880 0.000001084 34 1 0.000000492 0.000000534 0.000000062 35 1 0.000000130 -0.000001779 -0.000000743 36 1 0.000000026 -0.000003334 -0.000001384 37 1 -0.000000292 -0.000002289 -0.000000855 38 1 0.000000017 -0.000001307 -0.000000537 39 1 0.000001866 0.000001571 0.000000121 40 1 0.000001551 0.000000583 -0.000000201 41 1 0.000000861 0.000002040 0.000000626 42 1 0.000000143 0.000001511 0.000000593 43 1 -0.000000827 -0.000000457 0.000000054 44 1 -0.000001878 -0.000000943 0.000000205 45 1 -0.000001520 -0.000000617 0.000000176 46 1 0.000002305 -0.000000189 -0.000000715 47 1 0.000002336 -0.000001624 -0.000001325 48 1 0.000001970 -0.000000639 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000041 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 78 DE= -4.41D-11 DEPred=-2.38D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00261 0.00294 0.00402 0.00600 Eigenvalues --- 0.00736 0.00954 0.01029 0.01503 0.01652 Eigenvalues --- 0.01757 0.01799 0.01911 0.02016 0.02103 Eigenvalues --- 0.02148 0.02155 0.02175 0.02193 0.02199 Eigenvalues --- 0.02208 0.02210 0.02226 0.02234 0.02247 Eigenvalues --- 0.02263 0.02269 0.02288 0.02382 0.02487 Eigenvalues --- 0.02525 0.02871 0.02960 0.03659 0.04551 Eigenvalues --- 0.04909 0.05097 0.05168 0.05487 0.05573 Eigenvalues --- 0.05665 0.06004 0.06734 0.06926 0.07877 Eigenvalues --- 0.08518 0.08589 0.08949 0.09491 0.12789 Eigenvalues --- 0.14330 0.15598 0.15823 0.15945 0.15972 Eigenvalues --- 0.15989 0.15994 0.16000 0.16005 0.16012 Eigenvalues --- 0.16034 0.16051 0.16385 0.17744 0.18028 Eigenvalues --- 0.19153 0.20044 0.21959 0.22026 0.22119 Eigenvalues --- 0.22761 0.22994 0.23194 0.23638 0.23862 Eigenvalues --- 0.24485 0.24620 0.24844 0.24972 0.25097 Eigenvalues --- 0.25225 0.25502 0.25928 0.26464 0.27816 Eigenvalues --- 0.29307 0.30249 0.30360 0.31103 0.32673 Eigenvalues --- 0.33354 0.34018 0.34519 0.34566 0.34620 Eigenvalues --- 0.34697 0.34929 0.35085 0.35439 0.35482 Eigenvalues --- 0.35504 0.35546 0.35557 0.35616 0.35665 Eigenvalues --- 0.35883 0.36016 0.36209 0.37157 0.38636 Eigenvalues --- 0.39180 0.39484 0.40927 0.42483 0.42609 Eigenvalues --- 0.43803 0.44394 0.45687 0.45829 0.46686 Eigenvalues --- 0.46850 0.47030 0.47262 0.47681 0.48050 Eigenvalues --- 0.48879 0.49536 0.50237 0.52329 0.52756 Eigenvalues --- 0.53482 0.54264 0.55711 0.57084 0.60747 Eigenvalues --- 0.64943 0.68509 1.30254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.96807511D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80034 0.19966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 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2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 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 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.196963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947349 6.664802 2 9 0 -2.011674 10.803069 2.889776 3 9 0 2.350249 9.529782 -0.057539 4 8 0 1.107033 8.410676 4.442002 5 7 0 1.134229 11.170541 5.057573 6 7 0 2.182606 10.901225 5.861189 7 7 0 2.702055 12.555222 4.412912 8 7 0 -0.483033 7.355942 6.490640 9 7 0 3.712652 4.225163 12.039514 10 6 0 3.095531 11.755702 5.439664 11 6 0 1.462542 12.152712 4.199085 12 6 0 -0.086742 10.392887 5.137869 13 6 0 -0.045007 9.172784 4.182602 14 6 0 -1.330225 8.307878 4.366040 15 6 0 -1.303501 7.079294 3.446891 16 6 0 -1.463211 7.860764 5.798672 17 6 0 -2.194712 7.255880 8.035744 18 6 0 -0.875991 7.013146 7.769636 19 6 0 2.938074 4.698441 11.320610 20 6 0 0.107487 6.424505 8.696824 21 6 0 -0.142971 6.372165 10.074304 22 6 0 0.779619 5.804007 10.938440 23 6 0 1.975774 5.285895 10.427743 24 6 0 2.242401 5.340297 9.055404 25 6 0 1.310180 5.907543 8.199315 26 6 0 0.060979 9.664508 2.744027 27 6 0 1.175190 9.353315 1.965694 28 6 0 1.265681 9.842707 0.671714 29 6 0 0.286419 10.641211 0.103402 30 6 0 -0.830067 10.957714 0.870905 31 6 0 -0.920387 10.467523 2.162844 32 1 0 4.075881 11.808416 5.891464 33 1 0 0.775073 12.536837 3.457796 34 1 0 0.974044 7.975488 5.303715 35 1 0 -2.195509 8.928134 4.118695 36 1 0 -2.751232 7.051343 8.938287 37 1 0 -1.057054 6.792775 10.479326 38 1 0 0.584432 5.766619 12.004080 39 1 0 3.171394 4.937511 8.667984 40 1 0 1.505817 5.947179 7.134049 41 1 0 1.965560 8.736557 2.373464 42 1 0 0.399754 11.002899 -0.911418 43 1 0 -1.629388 11.578506 0.483765 44 1 0 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6.252763 9.556597 5.014983 5.939354 18 C 2.539539 6.282222 8.832143 4.118084 5.355390 19 C 8.188734 11.525860 12.375366 8.027992 9.185181 20 C 3.984525 7.575254 9.555710 4.800779 6.068212 21 C 4.696682 8.645369 10.901419 6.118894 7.058558 22 C 6.071701 9.877394 11.715794 7.007540 7.969317 23 C 6.755381 10.156766 11.317771 6.807941 8.010991 24 C 6.293533 9.271139 10.030411 5.656834 7.155588 25 C 4.977564 7.949346 9.076233 4.519330 6.131936 26 C 5.240796 2.369273 3.620454 2.355725 2.961840 27 C 6.417437 3.621024 2.346354 2.650531 3.586601 28 C 7.575735 4.072242 1.343883 4.036205 4.584341 29 C 7.801795 3.615427 2.349590 4.946933 5.053987 30 C 6.868859 2.344345 3.607688 4.795049 4.629465 31 C 5.549002 1.353487 4.062822 3.679077 3.618721 32 H 8.065521 6.861427 6.600046 4.739160 3.123391 33 H 6.732158 3.330849 4.886833 4.254886 2.134255 34 H 4.165832 4.768315 5.749158 0.974487 3.208521 35 H 2.834385 2.249315 6.202163 3.358433 4.122747 36 H 2.452842 7.155898 10.634504 6.078699 6.864732 37 H 4.417749 8.636841 11.407298 6.614390 7.304927 38 H 6.771129 10.732015 12.757828 8.028025 8.818084 39 H 7.120634 9.729165 9.894340 5.846656 7.485704 40 H 4.918512 7.346173 8.078802 3.670826 5.633235 41 H 6.582535 4.511701 2.585917 2.263210 3.717504 42 H 8.834253 4.505995 2.589134 5.989905 6.016345 43 H 7.291722 2.556625 4.508636 5.761144 5.359453 44 H 4.094887 2.295665 6.138469 3.359540 2.079135 45 H 3.531280 3.836596 6.740429 2.705963 2.048109 46 H 4.207393 4.672500 5.544719 2.582346 5.136043 47 H 3.481057 4.401242 6.593749 3.918550 5.940806 48 H 4.619214 3.528297 4.881608 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480053 6.441603 0.000000 9 N 9.224020 11.339146 7.628601 0.000000 10 C 1.319563 1.359513 5.767891 10.032341 0.000000 11 C 2.201658 1.320655 5.660873 11.374592 2.088853 12 C 2.435475 3.602588 3.348145 10.005444 3.474940 13 C 3.281375 4.363517 2.969818 10.016487 4.256131 14 C 4.615289 5.856740 2.477466 10.048948 5.712046 15 C 5.708672 6.852990 3.164508 10.350895 6.722457 16 C 4.747662 6.427107 1.301697 8.885677 6.006793 17 C 6.097388 8.073801 2.308074 7.753217 7.414493 18 C 5.302296 7.401663 1.381215 6.860055 6.610113 19 C 8.297623 10.464273 6.488058 1.157923 9.187777 20 C 5.691043 7.916399 2.466482 5.385898 6.925255 21 C 6.608406 8.853007 3.731769 4.830890 7.807064 22 C 7.329971 9.584215 4.877060 3.508247 8.427494 23 C 7.240727 9.463022 5.082480 2.596094 8.245798 24 C 6.413308 8.591808 4.250745 3.508571 7.413422 25 C 5.582546 7.775975 2.869328 4.832122 6.708510 26 C 3.968308 4.256370 4.434245 11.372214 4.565967 27 C 4.311125 4.309571 5.216736 11.585271 4.639789 28 C 5.375115 4.839160 6.565204 12.913998 5.453554 29 C 6.067557 5.298171 7.223702 13.977679 6.132609 30 C 5.829436 5.251070 6.683907 13.809466 6.076238 31 C 4.847104 4.747987 5.348180 12.569038 5.340839 32 H 2.099620 2.152030 6.400565 9.769144 1.080735 33 H 3.229964 2.150778 6.133730 12.302811 3.150000 34 H 3.214240 4.975290 1.978813 8.181436 4.336958 35 H 5.108548 6.101513 3.321217 10.943659 6.142899 36 H 6.973728 8.972739 3.350893 7.706277 8.279855 37 H 6.978678 9.172681 4.068940 5.637101 8.202000 38 H 8.164157 10.401697 5.836390 3.487564 9.233975 39 H 6.664960 8.738159 4.893309 3.488211 7.544238 40 H 5.159534 7.245812 2.520736 5.647925 6.255962 41 H 4.110611 4.391352 4.985263 10.809141 4.449006 42 H 7.004077 6.004897 8.298799 14.987983 6.940473 43 H 6.626212 5.929045 7.431468 14.701849 6.849613 44 H 3.264195 3.971169 4.035052 10.905891 4.128818 45 H 2.521363 4.196575 2.733529 9.136772 3.756064 46 H 5.583212 6.871283 2.968470 9.613180 6.584476 47 H 6.623727 7.853548 3.464627 10.531483 7.699704 48 H 6.029652 6.830779 4.169500 11.308949 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339603 1.550137 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956852 2.518805 1.506662 2.483360 17 C 7.216261 4.762566 4.810661 3.914175 4.677928 18 C 6.680771 4.355658 4.268651 3.669757 4.344337 19 C 10.414387 8.933225 8.936984 8.922581 9.254992 20 C 7.407981 5.334036 5.287200 4.936577 5.475530 21 C 8.397058 6.366927 6.524202 6.143356 6.765313 22 C 9.283929 7.446813 7.594077 7.342836 7.879660 23 C 9.285083 7.636629 7.628450 7.536992 7.918474 24 C 8.402441 6.804459 6.607904 6.600025 6.859516 25 C 7.418031 5.607330 5.350917 5.237112 5.548862 26 C 3.205110 2.506558 1.523983 2.531169 3.006519 27 C 3.592664 3.568735 2.536958 3.623769 3.675462 28 C 4.221046 4.698753 3.806972 4.768907 4.683882 29 C 4.521341 5.054381 4.348103 5.121335 5.137511 30 C 4.214364 4.367899 3.843128 4.414494 4.679956 31 C 3.558720 3.090519 2.553833 3.112251 3.643576 32 H 3.132447 4.460836 5.181552 6.618660 7.568242 33 H 1.081515 2.856902 3.537616 4.810538 5.839980 34 H 4.348337 2.645106 1.931030 2.509854 3.072161 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138789 5.719144 5.868621 4.950110 5.679097 37 H 8.632422 6.514099 6.807159 6.304159 7.042583 38 H 10.122806 8.306485 8.554161 8.274271 8.860751 39 H 8.657387 7.268995 6.957113 7.080301 7.202203 40 H 6.864730 5.126918 4.639032 4.612797 4.771696 41 H 3.905898 3.820642 2.739645 3.875090 3.819100 42 H 5.344982 6.099398 5.431038 6.173129 6.106603 43 H 4.867581 5.044415 4.688193 5.085132 5.397149 44 H 2.736169 1.091211 2.188949 2.810630 4.234437 45 H 3.312051 1.091443 2.178594 2.765428 4.188949 46 H 6.001218 4.198179 2.769848 2.164863 1.091992 47 H 6.785714 4.710426 3.502155 2.169655 1.092018 48 H 5.788070 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236337 5.758851 10.319751 6.777578 27 C 4.886777 7.252653 6.585550 10.596701 7.417953 28 C 6.136827 8.537853 7.935595 11.944009 8.799313 29 C 6.574815 8.974326 8.560677 12.968175 9.573898 30 C 5.854473 8.179288 7.946962 12.750440 9.092524 31 C 4.506561 6.813920 6.585651 11.490635 7.752123 32 H 6.802508 8.040141 7.144451 9.017870 7.252910 33 H 5.688169 7.593796 7.199245 11.311183 8.077975 34 H 2.489650 4.245330 3.229473 7.127375 3.830099 35 H 2.120816 4.259073 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818100 2.734927 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673530 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776263 4.027365 2.685753 4.597609 2.150682 41 H 4.924991 7.180647 6.337447 9.864259 6.984476 42 H 7.639958 10.041071 9.638793 13.993275 10.647319 43 H 6.488255 8.719923 8.630992 13.624764 9.850624 44 H 3.343057 5.069802 4.941491 9.816843 6.063087 45 H 2.571583 3.923286 3.505729 8.053023 4.429406 46 H 2.756875 4.791219 4.174162 8.553999 5.068686 47 H 2.695100 4.494748 4.395888 9.426989 5.581278 48 H 3.437675 5.711752 5.399204 10.229397 6.521045 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038288 9.086710 9.048656 7.955557 6.740582 27 C 8.739242 9.657341 9.422904 8.216279 7.123875 28 C 10.121149 11.043234 10.791148 9.566187 8.494249 29 C 10.854861 11.876019 11.752674 10.586024 9.433955 30 C 10.305431 11.423968 11.461912 10.391413 9.153714 31 C 8.942456 10.082136 10.175734 9.154183 7.887194 32 H 8.052806 8.508245 8.217759 7.430258 6.913434 33 H 9.089783 10.064345 10.129067 9.234525 8.167979 34 H 5.155277 6.041792 5.873077 4.756904 3.574057 35 H 6.798173 8.069725 8.394617 7.545775 6.169707 36 H 2.924866 4.245393 5.261167 5.279941 4.283624 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130450 8.762339 7.500637 6.509484 42 H 11.934166 12.945729 12.796270 11.610252 10.478405 43 H 11.013348 12.183939 12.307593 11.286230 10.016516 44 H 7.009627 8.170396 8.489820 7.732964 6.498123 45 H 5.364679 6.456032 6.741608 6.029180 4.846682 46 H 6.425487 7.411159 7.280461 6.125372 4.893969 47 H 6.780652 7.934309 8.075993 7.110795 5.798537 48 H 7.825732 8.926583 8.916011 7.805435 6.523599 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533727 5.463808 6.245561 7.015985 7.070929 33 H 3.044613 3.538541 3.906569 3.883831 3.429593 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065928 36 H 7.287388 8.326639 9.605391 10.008481 9.166966 37 H 8.326566 9.166308 10.530263 11.147878 10.474731 38 H 10.060622 10.676263 12.062385 12.863771 12.365107 39 H 8.192218 8.270722 9.572514 10.686783 10.632449 40 H 5.931136 6.198626 7.549475 8.541127 8.353968 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113746 5.417498 46 H 3.347508 3.694316 4.800466 5.516769 5.290118 47 H 4.007646 4.731059 5.656813 5.990288 5.435599 48 H 2.667872 3.178209 3.938817 4.281184 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972128 4.165173 0.000000 34 H 4.434431 4.965700 4.924724 0.000000 35 H 2.796606 7.125241 4.720580 3.515376 0.000000 36 H 7.805697 8.861284 8.518289 5.286004 5.201888 37 H 9.093202 8.517755 9.254881 5.684287 6.805400 38 H 11.009673 9.276724 10.904640 7.065819 8.938823 39 H 9.467869 7.465688 9.520407 5.037455 8.088556 40 H 7.143728 6.519459 7.581056 2.783332 5.628344 41 H 3.371838 5.125046 4.127367 3.185703 4.516307 42 H 3.388287 7.774443 4.645843 6.937067 6.028439 43 H 2.134542 7.864233 3.942675 6.556791 4.534058 44 H 2.799574 5.165051 2.694556 3.631028 2.580167 45 H 4.099089 4.604306 3.798732 2.525949 3.094545 46 H 4.288570 7.319561 6.176974 2.624368 3.062927 47 H 4.442128 8.545727 6.759405 3.894344 2.514833 48 H 3.111811 7.776612 5.647062 3.725723 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304756 0.000000 38 H 4.709167 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753622 4.298165 4.959714 2.479221 0.000000 41 H 8.257420 8.866763 10.172356 7.450354 5.536710 42 H 11.070691 12.230964 13.937820 11.672011 9.566253 43 H 9.655707 11.096937 13.091856 11.581526 9.261081 44 H 5.955853 7.009055 8.972985 8.261395 6.070451 45 H 4.829037 5.474445 7.277468 6.600974 4.538257 46 H 5.804405 6.861109 8.438382 6.353512 4.009330 47 H 5.388505 6.968955 8.867615 7.527563 5.133050 48 H 6.710700 8.105499 9.918296 8.070962 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552397 7.169163 6.066641 1.778082 0.000000 46 H 3.522803 6.479794 6.126913 4.755448 4.377548 47 H 4.896045 6.910790 6.020251 4.915510 4.848514 48 H 3.518272 5.183750 4.622196 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936485353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000014 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000087 -0.000002995 -0.000001227 2 9 -0.000001052 -0.000001298 -0.000000270 3 9 0.000000995 0.000002916 0.000000937 4 8 0.000000383 0.000000898 0.000000257 5 7 -0.000002173 0.000000696 0.000000906 6 7 -0.000002027 0.000001465 0.000001223 7 7 -0.000003046 0.000002297 0.000001855 8 7 0.000000712 -0.000000816 -0.000000656 9 7 0.000001306 0.000001252 0.000000184 10 6 -0.000002514 0.000002113 0.000001537 11 6 -0.000002451 0.000001196 0.000001115 12 6 -0.000001329 -0.000000190 0.000000272 13 6 -0.000000058 -0.000000122 0.000000086 14 6 0.000000558 -0.000001051 -0.000000578 15 6 0.000001812 -0.000000910 -0.000000911 16 6 0.000000339 -0.000001545 -0.000000741 17 6 0.000000097 -0.000002651 -0.000001124 18 6 0.000000382 -0.000001497 -0.000000767 19 6 0.000001010 0.000000826 -0.000000144 20 6 0.000000591 -0.000000934 -0.000000532 21 6 0.000000192 -0.000001428 -0.000000531 22 6 0.000000407 -0.000000891 -0.000000489 23 6 0.000001034 0.000000156 -0.000000098 24 6 0.000001347 0.000000725 -0.000000088 25 6 0.000001329 0.000000068 -0.000000325 26 6 0.000000024 0.000000401 0.000000145 27 6 0.000000440 0.000001471 0.000000530 28 6 0.000000613 0.000001857 0.000000513 29 6 0.000000042 0.000001205 0.000000520 30 6 -0.000000441 0.000000114 0.000000181 31 6 -0.000000391 -0.000000273 -0.000000076 32 1 -0.000002814 0.000002931 0.000002024 33 1 -0.000002602 0.000000846 0.000001105 34 1 0.000000518 0.000000562 0.000000051 35 1 0.000000132 -0.000001788 -0.000000750 36 1 0.000000034 -0.000003336 -0.000001376 37 1 -0.000000285 -0.000002265 -0.000000869 38 1 0.000000029 -0.000001273 -0.000000557 39 1 0.000001836 0.000001562 0.000000113 40 1 0.000001520 0.000000558 -0.000000211 41 1 0.000000864 0.000002022 0.000000611 42 1 0.000000143 0.000001519 0.000000591 43 1 -0.000000808 -0.000000446 0.000000049 44 1 -0.000001843 -0.000000928 0.000000200 45 1 -0.000001507 -0.000000590 0.000000171 46 1 0.000002279 -0.000000192 -0.000000719 47 1 0.000002323 -0.000001619 -0.000001326 48 1 0.000001962 -0.000000618 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000047 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 79 DE= 2.55D-11 DEPred=-3.20D-12 R=-7.97D+00 Trust test=-7.97D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00242 0.00264 0.00379 0.00474 Eigenvalues --- 0.00727 0.00956 0.01002 0.01469 0.01651 Eigenvalues --- 0.01731 0.01794 0.01905 0.02015 0.02103 Eigenvalues --- 0.02147 0.02155 0.02174 0.02192 0.02199 Eigenvalues --- 0.02208 0.02210 0.02228 0.02234 0.02246 Eigenvalues --- 0.02261 0.02269 0.02287 0.02374 0.02487 Eigenvalues --- 0.02514 0.02762 0.02942 0.03644 0.04542 Eigenvalues --- 0.04876 0.05053 0.05155 0.05446 0.05566 Eigenvalues --- 0.05663 0.05998 0.06737 0.06909 0.07859 Eigenvalues --- 0.08483 0.08629 0.08931 0.09463 0.12751 Eigenvalues --- 0.14195 0.15549 0.15821 0.15944 0.15973 Eigenvalues --- 0.15988 0.15997 0.16000 0.16005 0.16012 Eigenvalues --- 0.16032 0.16050 0.16368 0.17762 0.18009 Eigenvalues --- 0.19111 0.20046 0.21915 0.22000 0.22078 Eigenvalues --- 0.22799 0.22980 0.23168 0.23636 0.23828 Eigenvalues --- 0.24486 0.24613 0.24834 0.24962 0.25100 Eigenvalues --- 0.25207 0.25473 0.25928 0.26463 0.27868 Eigenvalues --- 0.29316 0.30292 0.30319 0.31088 0.32716 Eigenvalues --- 0.33328 0.33999 0.34516 0.34561 0.34624 Eigenvalues --- 0.34699 0.34959 0.35082 0.35434 0.35481 Eigenvalues --- 0.35505 0.35546 0.35558 0.35623 0.35661 Eigenvalues --- 0.35885 0.36006 0.36196 0.37170 0.38893 Eigenvalues --- 0.39193 0.39351 0.40947 0.42476 0.42605 Eigenvalues --- 0.43739 0.44417 0.45640 0.45824 0.46639 Eigenvalues --- 0.46834 0.47063 0.47285 0.47671 0.48046 Eigenvalues --- 0.48924 0.49442 0.50269 0.52203 0.53069 Eigenvalues --- 0.53600 0.54263 0.55820 0.57009 0.60863 Eigenvalues --- 0.64934 0.68369 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.08937742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31861 0.68139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.564427D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947348 6.664801 2 9 0 -2.011674 10.803069 2.889777 3 9 0 2.350252 9.529786 -0.057537 4 8 0 1.107034 8.410675 4.442002 5 7 0 1.134227 11.170540 5.057575 6 7 0 2.182607 10.901223 5.861185 7 7 0 2.702048 12.555227 4.412914 8 7 0 -0.483033 7.355939 6.490638 9 7 0 3.712652 4.225167 12.039515 10 6 0 3.095530 11.755703 5.439660 11 6 0 1.462534 12.152716 4.199090 12 6 0 -0.086742 10.392884 5.137871 13 6 0 -0.045007 9.172782 4.182602 14 6 0 -1.330224 8.307875 4.366039 15 6 0 -1.303498 7.079292 3.446889 16 6 0 -1.463211 7.860761 5.798670 17 6 0 -2.194712 7.255879 8.035743 18 6 0 -0.875992 7.013145 7.769634 19 6 0 2.938073 4.698443 11.320611 20 6 0 0.107486 6.424504 8.696823 21 6 0 -0.142966 6.372177 10.074304 22 6 0 0.779624 5.804020 10.938441 23 6 0 1.975774 5.285896 10.427743 24 6 0 2.242395 5.340285 9.055402 25 6 0 1.310174 5.907530 8.199313 26 6 0 0.060980 9.664508 2.744028 27 6 0 1.175191 9.353316 1.965695 28 6 0 1.265683 9.842710 0.671716 29 6 0 0.286422 10.641214 0.103404 30 6 0 -0.830065 10.957716 0.870907 31 6 0 -0.920386 10.467523 2.162845 32 1 0 4.075881 11.808416 5.891456 33 1 0 0.775061 12.536844 3.457806 34 1 0 0.974044 7.975485 5.303714 35 1 0 -2.195508 8.928130 4.118692 36 1 0 -2.751232 7.051343 8.938286 37 1 0 -1.057044 6.792797 10.479327 38 1 0 0.584441 5.766642 12.004083 39 1 0 3.171384 4.937490 8.667981 40 1 0 1.505806 5.947157 7.134045 41 1 0 1.965561 8.736558 2.373464 42 1 0 0.399757 11.002903 -0.911415 43 1 0 -1.629386 11.578508 0.483768 44 1 0 -0.934969 11.038155 4.903611 45 1 0 -0.171366 10.052826 6.171528 46 1 0 -0.415533 6.478916 3.655487 47 1 0 -2.191332 6.465057 3.611111 48 1 0 -1.283037 7.385928 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828156 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455267 3.838108 5.507737 2.827813 0.000000 6 N 5.987412 5.141098 6.077847 3.061661 1.348118 7 N 7.641795 5.254443 5.409436 4.440972 2.188837 8 N 2.555513 5.213986 7.458667 2.799588 4.384106 9 N 9.343840 12.639399 13.279073 9.057038 10.180078 10 C 7.260240 5.787309 5.977401 4.017294 2.082093 11 C 6.584130 3.950439 5.078059 3.766731 1.345158 12 C 4.072516 2.987899 5.803115 2.416296 1.449815 13 C 4.022195 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882771 2.440607 3.840129 15 C 3.723256 3.831240 5.624572 2.928053 5.027438 16 C 1.734138 4.173685 7.184936 2.957890 4.272066 17 C 1.716966 6.252761 9.556596 5.014983 5.939351 18 C 2.539539 6.282221 8.832142 4.118084 5.355388 19 C 8.188733 11.525858 12.375365 8.027990 9.185179 20 C 3.984525 7.575252 9.555710 4.800778 6.068211 21 C 4.696682 8.645363 10.901415 6.118889 7.058547 22 C 6.071701 9.877389 11.715790 7.007536 7.969308 23 C 6.755381 10.156765 11.317771 6.807940 8.010989 24 C 6.293532 9.271141 10.030415 5.656837 7.155595 25 C 4.977564 7.949349 9.076236 4.519335 6.131945 26 C 5.240795 2.369273 3.620454 2.355725 2.961839 27 C 6.417436 3.621024 2.346354 2.650531 3.586601 28 C 7.575735 4.072242 1.343883 4.036205 4.584341 29 C 7.801795 3.615427 2.349590 4.946933 5.053986 30 C 6.868858 2.344345 3.607688 4.795048 4.629463 31 C 5.549001 1.353488 4.062822 3.679077 3.618719 32 H 8.065522 6.861423 6.600036 4.739158 3.123391 33 H 6.732152 3.330845 4.886846 4.254893 2.134255 34 H 4.165833 4.768315 5.749158 0.974487 3.208523 35 H 2.834386 2.249316 6.202162 3.358433 4.122747 36 H 2.452842 7.155897 10.634503 6.078698 6.864729 37 H 4.417749 8.636832 11.407291 6.614383 7.304910 38 H 6.771130 10.732007 12.757822 8.028018 8.818070 39 H 7.120633 9.729170 9.894347 5.846662 7.485717 40 H 4.918511 7.346180 8.078810 3.670836 5.633253 41 H 6.582534 4.511701 2.585917 2.263209 3.717504 42 H 8.834253 4.505995 2.589134 5.989905 6.016344 43 H 7.291721 2.556625 4.508636 5.761144 5.359451 44 H 4.094881 2.295667 6.138472 3.359540 2.079135 45 H 3.531279 3.836598 6.740429 2.705961 2.048109 46 H 4.207395 4.672502 5.544720 2.582345 5.136044 47 H 3.481060 4.401244 6.593749 3.918549 5.940806 48 H 4.619216 3.528300 4.881608 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480055 6.441606 0.000000 9 N 9.224019 11.339148 7.628600 0.000000 10 C 1.319563 1.359513 5.767893 10.032343 0.000000 11 C 2.201658 1.320655 5.660874 11.374592 2.088853 12 C 2.435475 3.602588 3.348143 10.005440 3.474940 13 C 3.281373 4.363518 2.969818 10.016485 4.256130 14 C 4.615289 5.856741 2.477466 10.048947 5.712046 15 C 5.708671 6.852991 3.164507 10.350895 6.722455 16 C 4.747664 6.427108 1.301697 8.885677 6.006794 17 C 6.097389 8.073800 2.308074 7.753216 7.414494 18 C 5.302297 7.401663 1.381215 6.860055 6.610115 19 C 8.297622 10.464274 6.488057 1.157923 9.187779 20 C 5.691044 7.916401 2.466482 5.385898 6.925258 21 C 6.608398 8.852997 3.731768 4.830890 7.807057 22 C 7.329964 9.584207 4.877059 3.508247 8.427487 23 C 7.240727 9.463024 5.082480 2.596094 8.245800 24 C 6.413317 8.591821 4.250746 3.508571 7.413435 25 C 5.582558 7.775989 2.869329 4.832121 6.708524 26 C 3.968303 4.256369 4.434245 11.372213 4.565963 27 C 4.311119 4.309572 5.216736 11.585270 4.639784 28 C 5.375109 4.839159 6.565204 12.913997 5.453547 29 C 6.067551 5.298167 7.223701 13.977678 6.132602 30 C 5.829431 5.251065 6.683907 13.809465 6.076231 31 C 4.847100 4.747983 5.348180 12.569036 5.340833 32 H 2.099620 2.152030 6.400568 9.769147 1.080735 33 H 3.229964 2.150778 6.133731 12.302810 3.150000 34 H 3.214240 4.975295 1.978813 8.181435 4.336960 35 H 5.108548 6.101512 3.321217 10.943658 6.142899 36 H 6.973729 8.972737 3.350894 7.706276 8.279856 37 H 6.978663 9.172663 4.068938 5.637101 8.201984 38 H 8.164144 10.401682 5.836389 3.487564 9.233962 39 H 6.664976 8.738181 4.893310 3.488211 7.544259 40 H 5.159555 7.245837 2.520739 5.647925 6.255987 41 H 4.110606 4.391356 4.985263 10.809140 4.449002 42 H 7.004071 6.004892 8.298799 14.987981 6.940465 43 H 6.626208 5.929038 7.431468 14.701847 6.849606 44 H 3.264196 3.971169 4.035049 10.905885 4.128818 45 H 2.521365 4.196575 2.733527 9.136766 3.756065 46 H 5.583210 6.871285 2.968469 9.613180 6.584475 47 H 6.623726 7.853549 3.464626 10.531483 7.699704 48 H 6.029650 6.830779 4.169499 11.308948 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956851 2.518805 1.506662 2.483360 17 C 7.216257 4.762562 4.810659 3.914175 4.677930 18 C 6.680770 4.355655 4.268649 3.669757 4.344337 19 C 10.414387 8.933220 8.936981 8.922580 9.254991 20 C 7.407980 5.334032 5.287199 4.936576 5.475530 21 C 8.397047 6.366916 6.524196 6.143354 6.765315 22 C 9.283919 7.446803 7.594072 7.342834 7.879662 23 C 9.285082 7.636625 7.628448 7.536991 7.918473 24 C 8.402451 6.804461 6.607906 6.600025 6.859514 25 C 7.418042 5.607334 5.350920 5.237113 5.548860 26 C 3.205112 2.506558 1.523983 2.531170 3.006519 27 C 3.592668 3.568736 2.536958 3.623769 3.675462 28 C 4.221049 4.698754 3.806972 4.768907 4.683883 29 C 4.521341 5.054382 4.348103 5.121335 5.137512 30 C 4.214362 4.367900 3.843128 4.414495 4.679957 31 C 3.558719 3.090519 2.553833 3.112251 3.643578 32 H 3.132447 4.460836 5.181550 6.618660 7.568240 33 H 1.081515 2.856902 3.537620 4.810539 5.839984 34 H 4.348342 2.645106 1.931030 2.509854 3.072160 35 H 4.877058 2.762448 2.165316 1.092984 2.159909 36 H 8.138785 5.719140 5.868619 4.950110 5.679099 37 H 8.632403 6.514082 6.807150 6.304156 7.042586 38 H 10.122791 8.306471 8.554154 8.274269 8.860753 39 H 8.657404 7.269002 6.957118 7.080302 7.202200 40 H 6.864751 5.126930 4.639040 4.612799 4.771692 41 H 3.905904 3.820642 2.739645 3.875090 3.819099 42 H 5.344982 6.099399 5.431038 6.173130 6.106605 43 H 4.867578 5.044416 4.688193 5.085132 5.397151 44 H 2.736168 1.091211 2.188950 2.810629 4.234436 45 H 3.312051 1.091443 2.178593 2.765429 4.188949 46 H 6.001221 4.198179 2.769847 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092017 48 H 5.788072 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973084 4.402298 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939345 3.765103 2.455015 2.421146 25 C 4.155703 3.758860 2.487233 3.722156 1.400442 26 C 3.861023 6.236336 5.758850 10.319750 6.777577 27 C 4.886777 7.252653 6.585549 10.596700 7.417952 28 C 6.136827 8.537852 7.935594 11.944008 8.799312 29 C 6.574815 8.974326 8.560676 12.968173 9.573898 30 C 5.854473 8.179287 7.946961 12.750438 9.092523 31 C 4.506561 6.813919 6.585650 11.490634 7.752122 32 H 6.802510 8.040143 7.144454 9.017873 7.252914 33 H 5.688168 7.593790 7.199242 11.311182 8.077973 34 H 2.489650 4.245331 3.229473 7.127374 3.830098 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818098 2.734930 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673530 3.405619 39 H 6.185300 5.879596 4.636445 2.673578 3.405806 40 H 3.776265 4.027363 2.685752 4.597609 2.150682 41 H 4.924991 7.180646 6.337446 9.864257 6.984475 42 H 7.639957 10.041070 9.638793 13.993274 10.647319 43 H 6.488254 8.719922 8.630991 13.624762 9.850622 44 H 3.343053 5.069794 4.941485 9.816837 6.063081 45 H 2.571583 3.923282 3.505724 8.053017 4.429401 46 H 2.756875 4.791220 4.174162 8.553998 5.068686 47 H 2.695100 4.494750 4.395889 9.426988 5.581279 48 H 3.437675 5.711753 5.399204 10.229396 6.521045 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038282 9.086705 9.048655 7.955559 6.740586 27 C 8.739238 9.657336 9.422903 8.216282 7.123879 28 C 10.121144 11.043229 10.791147 9.566191 8.494253 29 C 10.854856 11.876015 11.752673 10.586027 9.433959 30 C 10.305426 11.423963 11.461911 10.391416 9.153717 31 C 8.942451 10.082131 10.175733 9.154185 7.887197 32 H 8.052800 8.508239 8.217763 7.430273 6.913450 33 H 9.089771 10.064335 10.129066 9.234534 8.167988 34 H 5.155273 6.041788 5.873076 4.756907 3.574061 35 H 6.798172 8.069724 8.394616 7.545776 6.169708 36 H 2.924868 4.245395 5.261166 5.279939 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130446 8.762339 7.500640 6.509488 42 H 11.934161 12.945724 12.796269 11.610255 10.478409 43 H 11.013343 12.183934 12.307591 11.286233 10.016519 44 H 7.009614 8.170384 8.489814 7.732965 6.498125 45 H 5.364667 6.456020 6.741602 6.029181 4.846685 46 H 6.425488 7.411161 7.280460 6.125369 4.893966 47 H 6.780656 7.934312 8.075993 7.110792 5.798533 48 H 7.825733 8.926583 8.916011 7.805434 6.523597 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533722 5.463801 6.245551 7.015976 7.070921 33 H 3.044619 3.538552 3.906580 3.883838 3.429596 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021671 4.065927 36 H 7.287387 8.326639 9.605391 10.008480 9.166965 37 H 8.326557 9.166301 10.530255 11.147870 10.474723 38 H 10.060615 10.676256 12.062378 12.863764 12.365100 39 H 8.192224 8.270728 9.572520 10.686789 10.632454 40 H 5.931144 6.198635 7.549483 8.541135 8.353975 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034870 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347509 3.694316 4.800467 5.516771 5.290120 47 H 4.007647 4.731058 5.656813 5.990289 5.435600 48 H 2.667873 3.178208 3.938817 4.281185 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965702 4.924730 0.000000 35 H 2.796606 7.125241 4.720579 3.515376 0.000000 36 H 7.805696 8.861287 8.518282 5.286004 5.201889 37 H 9.093193 8.517741 9.254861 5.684280 6.805397 38 H 11.009666 9.276712 10.904623 7.065813 8.938820 39 H 9.467874 7.465711 9.520424 5.037461 8.088558 40 H 7.143735 6.519484 7.581075 2.783343 5.628347 41 H 3.371838 5.125039 4.127379 3.185702 4.516306 42 H 3.388287 7.774432 4.645850 6.937067 6.028438 43 H 2.134542 7.864225 3.942674 6.556791 4.534057 44 H 2.799576 5.165052 2.694554 3.631027 2.580167 45 H 4.099090 4.604307 3.798731 2.525947 3.094548 46 H 4.288571 7.319558 6.176980 2.624366 3.062927 47 H 4.442130 8.545726 6.759408 3.894343 2.514834 48 H 3.111813 7.776608 5.647068 3.725722 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304762 0.000000 38 H 4.709170 2.464213 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257420 8.866756 10.172350 7.450360 5.536719 42 H 11.070690 12.230956 13.937813 11.672017 9.566261 43 H 9.655706 11.096929 13.091848 11.581532 9.261088 44 H 5.955845 7.009036 8.972968 8.261400 6.070460 45 H 4.829034 5.474427 7.277453 6.600979 4.538267 46 H 5.804406 6.861112 8.438385 6.353508 4.009324 47 H 5.388508 6.968961 8.867620 7.527557 5.133042 48 H 6.710702 8.105501 9.918297 8.070960 5.680761 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966344 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522802 6.479796 6.126915 4.755448 4.377546 47 H 4.896044 6.910791 6.020253 4.915509 4.848514 48 H 3.518271 5.183751 4.622198 4.442342 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937385619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000009 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 624. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000036 -0.000002959 -0.000001251 2 9 -0.000000983 -0.000001321 -0.000000264 3 9 0.000001039 0.000002906 0.000000910 4 8 0.000000442 0.000000859 0.000000249 5 7 -0.000002016 0.000000757 0.000000897 6 7 -0.000002101 0.000001458 0.000001160 7 7 -0.000002881 0.000002152 0.000001671 8 7 0.000000627 -0.000000905 -0.000000478 9 7 0.000001261 0.000001244 0.000000128 10 6 -0.000002645 0.000002250 0.000001731 11 6 -0.000002555 0.000001134 0.000001215 12 6 -0.000001362 -0.000000264 0.000000285 13 6 -0.000000111 0.000000014 0.000000009 14 6 0.000000552 -0.000001097 -0.000000626 15 6 0.000001853 -0.000000859 -0.000000869 16 6 0.000000401 -0.000001564 -0.000000740 17 6 0.000000192 -0.000002658 -0.000001151 18 6 0.000000470 -0.000001524 -0.000000793 19 6 0.000001260 0.000000704 0.000000110 20 6 0.000000619 -0.000000927 -0.000000550 21 6 0.000000177 -0.000001467 -0.000000706 22 6 0.000000276 -0.000000903 -0.000000466 23 6 0.000000925 0.000000212 -0.000000237 24 6 0.000001402 0.000000775 -0.000000163 25 6 0.000001179 0.000000211 -0.000000265 26 6 -0.000000012 0.000000403 0.000000176 27 6 0.000000523 0.000001484 0.000000464 28 6 0.000000531 0.000001859 0.000000627 29 6 0.000000090 0.000001190 0.000000458 30 6 -0.000000435 0.000000103 0.000000168 31 6 -0.000000496 -0.000000250 0.000000035 32 1 -0.000002812 0.000002958 0.000002018 33 1 -0.000002587 0.000000818 0.000001048 34 1 0.000000503 0.000000551 0.000000095 35 1 0.000000114 -0.000001748 -0.000000766 36 1 0.000000033 -0.000003315 -0.000001378 37 1 -0.000000296 -0.000002322 -0.000000873 38 1 0.000000026 -0.000001349 -0.000000535 39 1 0.000001868 0.000001603 0.000000143 40 1 0.000001548 0.000000606 -0.000000183 41 1 0.000000865 0.000002039 0.000000597 42 1 0.000000125 0.000001514 0.000000592 43 1 -0.000000811 -0.000000457 0.000000041 44 1 -0.000001876 -0.000000895 0.000000132 45 1 -0.000001489 -0.000000582 0.000000185 46 1 0.000002275 -0.000000198 -0.000000722 47 1 0.000002295 -0.000001631 -0.000001321 48 1 0.000001960 -0.000000610 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000064 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 80 DE= 8.19D-12 DEPred=-8.56D-12 R=-9.56D-01 Trust test=-9.56D-01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00099 0.00209 0.00265 0.00408 0.00722 Eigenvalues --- 0.00864 0.00944 0.01118 0.01568 0.01661 Eigenvalues --- 0.01751 0.01784 0.01901 0.02017 0.02103 Eigenvalues --- 0.02147 0.02155 0.02175 0.02192 0.02198 Eigenvalues --- 0.02207 0.02210 0.02227 0.02234 0.02249 Eigenvalues --- 0.02260 0.02270 0.02286 0.02382 0.02487 Eigenvalues --- 0.02507 0.02915 0.02947 0.03652 0.04553 Eigenvalues --- 0.04903 0.05095 0.05339 0.05495 0.05572 Eigenvalues --- 0.05669 0.06055 0.06711 0.06895 0.07946 Eigenvalues --- 0.08472 0.08716 0.09029 0.09550 0.12777 Eigenvalues --- 0.14489 0.15555 0.15813 0.15949 0.15973 Eigenvalues --- 0.15990 0.15995 0.16000 0.16005 0.16013 Eigenvalues --- 0.16037 0.16049 0.16409 0.17798 0.18002 Eigenvalues --- 0.19152 0.20107 0.21945 0.22014 0.22086 Eigenvalues --- 0.22858 0.23013 0.23245 0.23662 0.23817 Eigenvalues --- 0.24508 0.24619 0.24830 0.24975 0.25087 Eigenvalues --- 0.25227 0.25549 0.25925 0.26193 0.27888 Eigenvalues --- 0.29310 0.30306 0.30438 0.30996 0.32754 Eigenvalues --- 0.33358 0.34062 0.34518 0.34564 0.34630 Eigenvalues --- 0.34698 0.34951 0.35118 0.35428 0.35481 Eigenvalues --- 0.35506 0.35547 0.35557 0.35623 0.35678 Eigenvalues --- 0.35889 0.36008 0.36211 0.37362 0.38833 Eigenvalues --- 0.39201 0.39539 0.41125 0.42487 0.42643 Eigenvalues --- 0.43703 0.44607 0.45722 0.45828 0.46718 Eigenvalues --- 0.46793 0.46974 0.47286 0.47678 0.48067 Eigenvalues --- 0.49132 0.49503 0.50262 0.52353 0.53180 Eigenvalues --- 0.53547 0.54290 0.55827 0.57115 0.61081 Eigenvalues --- 0.64960 0.68225 1.30336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.61888867D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.87428417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 -0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 0.00000 0.00000 0.00001 0.00001 1.23657 D6 -0.88328 -0.00000 0.00000 0.00001 0.00001 -0.88327 D7 -2.98145 0.00000 0.00000 0.00001 0.00001 -2.98144 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08470 -0.00000 0.00000 0.00000 0.00000 3.08470 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 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-0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.754567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947361 6.664810 2 9 0 -2.011679 10.803065 2.889769 3 9 0 2.350250 9.529774 -0.057538 4 8 0 1.107033 8.410688 4.442008 5 7 0 1.134227 11.170549 5.057571 6 7 0 2.182593 10.901245 5.861204 7 7 0 2.702064 12.555216 4.412906 8 7 0 -0.483031 7.355949 6.490644 9 7 0 3.712649 4.225138 12.039504 10 6 0 3.095526 11.755712 5.439677 11 6 0 1.462553 12.152705 4.199071 12 6 0 -0.086746 10.392898 5.137864 13 6 0 -0.045009 9.172791 4.182604 14 6 0 -1.330225 8.307883 4.366045 15 6 0 -1.303498 7.079296 3.446899 16 6 0 -1.463210 7.860773 5.798677 17 6 0 -2.194709 7.255890 8.035750 18 6 0 -0.875989 7.013153 7.769640 19 6 0 2.938072 4.698423 11.320603 20 6 0 0.107489 6.424507 8.696825 21 6 0 -0.142974 6.372151 10.074304 22 6 0 0.779615 5.803987 10.938437 23 6 0 1.975774 5.285884 10.427739 24 6 0 2.242406 5.340302 9.055401 25 6 0 1.310186 5.907555 8.199315 26 6 0 0.060977 9.664508 2.744027 27 6 0 1.175189 9.353314 1.965695 28 6 0 1.265680 9.842700 0.671713 29 6 0 0.286417 10.641199 0.103396 30 6 0 -0.830071 10.957703 0.870897 31 6 0 -0.920391 10.467518 2.162839 32 1 0 4.075870 11.808432 5.891489 33 1 0 0.775094 12.536818 3.457766 34 1 0 0.974042 7.975498 5.303721 35 1 0 -2.195510 8.928136 4.118697 36 1 0 -2.751228 7.051355 8.938295 37 1 0 -1.057059 6.792753 10.479328 38 1 0 0.584424 5.766585 12.004076 39 1 0 3.171402 4.937524 8.667980 40 1 0 1.505826 5.947203 7.134050 41 1 0 1.965561 8.736560 2.373468 42 1 0 0.399751 11.002882 -0.911425 43 1 0 -1.629393 11.578491 0.483754 44 1 0 -0.934969 11.038171 4.903595 45 1 0 -0.171377 10.052848 6.171523 46 1 0 -0.415532 6.478923 3.655498 47 1 0 -2.191331 6.465061 3.611124 48 1 0 -1.283039 7.385930 2.398726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828158 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226024 4.800402 0.000000 5 N 5.455266 3.838116 5.507739 2.827807 0.000000 6 N 5.987400 5.141107 6.077874 3.061670 1.348118 7 N 7.641795 5.254461 5.409431 4.440956 2.188837 8 N 2.555512 5.213989 7.458665 2.799587 4.384108 9 N 9.343841 12.639411 13.279070 9.057041 10.180097 10 C 7.260231 5.787323 5.977425 4.017292 2.082093 11 C 6.584135 3.950454 5.078040 3.766711 1.345158 12 C 4.072518 2.987898 5.803114 2.416295 1.449815 13 C 4.022195 2.863041 4.882981 1.405451 2.479355 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723256 3.831236 5.624570 2.928055 5.027436 16 C 1.734138 4.173686 7.184935 2.957888 4.272065 17 C 1.716966 6.252766 9.556595 5.014981 5.939354 18 C 2.539539 6.282226 8.832141 4.118083 5.355392 19 C 8.188734 11.525869 12.375362 8.027993 9.185197 20 C 3.984525 7.575259 9.555707 4.800778 6.068219 21 C 4.696682 8.645380 10.901420 6.118897 7.058574 22 C 6.071701 9.877407 11.715795 7.007544 7.969337 23 C 6.755381 10.156774 11.317767 6.807942 8.011004 24 C 6.293533 9.271140 10.030402 5.656831 7.155591 25 C 4.977564 7.949346 9.076223 4.519325 6.131935 26 C 5.240796 2.369273 3.620454 2.355725 2.961843 27 C 6.417436 3.621024 2.346354 2.650531 3.586602 28 C 7.575735 4.072242 1.343883 4.036206 4.584344 29 C 7.801796 3.615427 2.349590 4.946933 5.053993 30 C 6.868859 2.344345 3.607688 4.795049 4.629472 31 C 5.549003 1.353487 4.062822 3.679077 3.618726 32 H 8.065508 6.861438 6.600072 4.739162 3.123391 33 H 6.732165 3.330859 4.886797 4.254864 2.134255 34 H 4.165828 4.768315 5.749158 0.974487 3.208519 35 H 2.834386 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155902 10.634502 6.078697 6.864732 37 H 4.417749 8.636858 11.407304 6.614396 7.304949 38 H 6.771129 10.732031 12.757832 8.028030 8.818109 39 H 7.120634 9.729163 9.894327 5.846650 7.485702 40 H 4.918512 7.346166 8.078787 3.670815 5.633222 41 H 6.582534 4.511701 2.585917 2.263210 3.717502 42 H 8.834254 4.505995 2.589134 5.989905 6.016351 43 H 7.291723 2.556625 4.508636 5.761144 5.359461 44 H 4.094892 2.295665 6.138466 3.359539 2.079136 45 H 3.531275 3.836594 6.740431 2.705964 2.048108 46 H 4.207395 4.672497 5.544716 2.582346 5.136041 47 H 3.481059 4.401240 6.593748 3.918550 5.940805 48 H 4.619215 3.528293 4.881607 3.307200 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480052 6.441600 0.000000 9 N 9.224037 11.339156 7.628601 0.000000 10 C 1.319563 1.359513 5.767887 10.032352 0.000000 11 C 2.201658 1.320655 5.660872 11.374605 2.088853 12 C 2.435474 3.602589 3.348151 10.005463 3.474940 13 C 3.281381 4.363513 2.969820 10.016494 4.256133 14 C 4.615291 5.856739 2.477466 10.048948 5.712047 15 C 5.708677 6.852984 3.164504 10.350885 6.722458 16 C 4.747658 6.427104 1.301697 8.885678 6.006788 17 C 6.097379 8.073800 2.308074 7.753217 7.414484 18 C 5.302292 7.401661 1.381215 6.860055 6.610107 19 C 8.297637 10.464280 6.488058 1.157923 9.187786 20 C 5.691044 7.916399 2.466482 5.385898 6.925253 21 C 6.608415 8.853019 3.731771 4.830890 7.807072 22 C 7.329985 9.584229 4.877061 3.508247 8.427505 23 C 7.240738 9.463027 5.082480 2.596094 8.245804 24 C 6.413311 8.591800 4.250744 3.508571 7.413418 25 C 5.582544 7.775964 2.869326 4.832122 6.708501 26 C 3.968320 4.256371 4.434246 11.372218 4.565977 27 C 4.311142 4.309567 5.216735 11.585271 4.639801 28 C 5.375134 4.839160 6.565203 12.913997 5.453571 29 C 6.067575 5.298178 7.223701 13.977681 6.132628 30 C 5.829451 5.251082 6.683908 13.809471 6.076255 31 C 4.847116 4.747996 5.348181 12.569044 5.340852 32 H 2.099620 2.152030 6.400560 9.769154 1.080735 33 H 3.229964 2.150778 6.133730 12.302824 3.150000 34 H 3.214246 4.975281 1.978811 8.181439 4.336957 35 H 5.108549 6.101516 3.321218 10.943661 6.142901 36 H 6.973717 8.972738 3.350893 7.706277 8.279845 37 H 6.978690 9.172702 4.068943 5.637101 8.202012 38 H 8.164175 10.401720 5.836392 3.487564 9.233992 39 H 6.664960 8.738143 4.893307 3.488211 7.544228 40 H 5.159523 7.245788 2.520732 5.647925 6.255943 41 H 4.110628 4.391341 4.985261 10.809139 4.449015 42 H 7.004096 6.004906 8.298798 14.987984 6.940494 43 H 6.626226 5.929061 7.431469 14.701856 6.849631 44 H 3.264193 3.971173 4.035063 10.905914 4.128818 45 H 2.521358 4.196575 2.733538 9.136796 3.756061 46 H 5.583217 6.871274 2.968465 9.613167 6.584476 47 H 6.623730 7.853544 3.464621 10.531468 7.699704 48 H 6.029660 6.830775 4.169497 11.308939 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339596 1.550138 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827201 3.914052 2.551034 1.534591 0.000000 16 C 5.435026 2.956854 2.518805 1.506661 2.483360 17 C 7.216264 4.762570 4.810661 3.914174 4.677927 18 C 6.680773 4.355666 4.268652 3.669757 4.344333 19 C 10.414399 8.933243 8.936989 8.922580 9.254982 20 C 7.407986 5.334048 5.287204 4.936576 5.475524 21 C 8.397076 6.366946 6.524210 6.143358 6.765306 22 C 9.283948 7.446834 7.594085 7.342837 7.879652 23 C 9.285092 7.636646 7.628455 7.536991 7.918465 24 C 8.402437 6.804467 6.607904 6.600022 6.859507 25 C 7.418024 5.607335 5.350915 5.237109 5.548854 26 C 3.205104 2.506558 1.523982 2.531169 3.006517 27 C 3.592650 3.568735 2.536958 3.623769 3.675461 28 C 4.221035 4.698753 3.806972 4.768907 4.683880 29 C 4.521338 5.054381 4.348103 5.121334 5.137508 30 C 4.214367 4.367899 3.843128 4.414494 4.679952 31 C 3.558724 3.090519 2.553832 3.112251 3.643573 32 H 3.132448 4.460836 5.181557 6.618661 7.568245 33 H 1.081515 2.856903 3.537603 4.810533 5.839966 34 H 4.348327 2.645109 1.931030 2.509852 3.072158 35 H 4.877061 2.762447 2.165316 1.092984 2.159909 36 H 8.138794 5.719148 5.868621 4.950109 5.679096 37 H 8.632448 6.514122 6.807170 6.304163 7.042577 38 H 10.122833 8.306510 8.554172 8.274274 8.860742 39 H 8.657375 7.268999 6.957110 7.080297 7.202194 40 H 6.864709 5.126914 4.639024 4.612791 4.771689 41 H 3.905878 3.820642 2.739645 3.875090 3.819100 42 H 5.344980 6.099398 5.431038 6.173129 6.106600 43 H 4.867590 5.044416 4.688193 5.085131 5.397146 44 H 2.736174 1.091211 2.188950 2.810634 4.234438 45 H 3.312053 1.091443 2.178594 2.765427 4.188948 46 H 6.001206 4.198179 2.769847 2.164863 1.091992 47 H 6.785709 4.710427 3.502155 2.169655 1.092018 48 H 5.788062 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400441 26 C 3.861023 6.236337 5.758852 10.319755 6.777580 27 C 4.886776 7.252653 6.585549 10.596701 7.417952 28 C 6.136827 8.537852 7.935594 11.944009 8.799312 29 C 6.574815 8.974327 8.560677 12.968176 9.573899 30 C 5.854473 8.179289 7.946964 12.750444 9.092526 31 C 4.506561 6.813922 6.585653 11.490641 7.752126 32 H 6.802502 8.040127 7.144442 9.017876 7.252904 33 H 5.688170 7.593805 7.199251 11.311195 8.077982 34 H 2.489646 4.245327 3.229470 7.127377 3.830098 35 H 2.120816 4.259074 4.328704 9.803651 5.703615 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734925 2.724660 4.588577 2.160808 38 H 6.861881 5.068453 4.649429 2.673530 3.405619 39 H 6.185297 5.879598 4.636445 2.673579 3.405806 40 H 3.776260 4.027366 2.685752 4.597609 2.150682 41 H 4.924990 7.180645 6.337444 9.864256 6.984473 42 H 7.639957 10.041071 9.638793 13.993276 10.647319 43 H 6.488255 8.719926 8.630994 13.624770 9.850627 44 H 3.343063 5.069812 4.941504 9.816865 6.063103 45 H 2.571583 3.923288 3.505738 8.053047 4.429422 46 H 2.756874 4.791217 4.174157 8.553986 5.068678 47 H 2.695099 4.494746 4.395882 9.426974 5.581269 48 H 3.437675 5.711751 5.399201 10.229387 6.521040 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086717 9.048659 7.955554 6.740579 27 C 8.739246 9.657344 9.422903 8.216273 7.123868 28 C 10.121153 11.043237 10.791147 9.566181 8.494242 29 C 10.854867 11.876025 11.752675 10.586019 9.433949 30 C 10.305439 11.423976 11.461916 10.391410 9.153710 31 C 8.942465 10.082146 10.175739 9.154182 7.887191 32 H 8.052809 8.508252 8.217761 7.430251 6.913423 33 H 9.089805 10.064367 10.129077 9.234521 8.167971 34 H 5.155280 6.041795 5.873079 4.756902 3.574053 35 H 6.798177 8.069729 8.394618 7.545773 6.169705 36 H 2.924863 4.245391 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130451 8.762337 7.500629 6.509476 42 H 11.934172 12.945734 12.796271 11.610246 10.478399 43 H 11.013358 12.183949 12.307598 11.286229 10.016513 44 H 7.009653 8.170422 8.489841 7.732976 6.498132 45 H 5.364702 6.456057 6.741630 6.029194 4.846692 46 H 6.425477 7.411148 7.280449 6.125361 4.893960 47 H 6.780641 7.934296 8.075980 7.110784 5.798528 48 H 7.825726 8.926575 8.916003 7.805427 6.523592 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533740 5.463827 6.245584 7.016010 7.070950 33 H 3.044594 3.538509 3.906537 3.883809 3.429584 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287388 8.326639 9.605391 10.008481 9.166968 37 H 8.326576 9.166316 10.530271 11.147889 10.474744 38 H 10.060633 10.676269 12.062391 12.863781 12.365119 39 H 8.192212 8.270712 9.572503 10.686774 10.632442 40 H 5.931126 6.198613 7.549461 8.541115 8.353957 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917401 4.969032 4.034865 45 H 3.457243 4.471194 5.688339 6.113747 5.417497 46 H 3.347505 3.694313 4.800462 5.516765 5.290114 47 H 4.007645 4.731057 5.656811 5.990285 5.435596 48 H 2.667871 3.178208 3.938815 4.281181 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376793 0.000000 33 H 2.972122 4.165174 0.000000 34 H 4.434431 4.965701 4.924710 0.000000 35 H 2.796607 7.125243 4.720583 3.515374 0.000000 36 H 7.805699 8.861268 8.518301 5.286001 5.201889 37 H 9.093215 8.517762 9.254913 5.684291 6.805406 38 H 11.009686 9.276736 10.904671 7.065824 8.938828 39 H 9.467864 7.465677 9.520393 5.037451 8.088553 40 H 7.143718 6.519439 7.581033 2.783322 5.628339 41 H 3.371838 5.125062 4.127332 3.185703 4.516308 42 H 3.388287 7.774470 4.645823 6.937067 6.028439 43 H 2.134543 7.864254 3.942677 6.556791 4.534058 44 H 2.799572 5.165050 2.694565 3.631031 2.580170 45 H 4.099088 4.604302 3.798736 2.525954 3.094541 46 H 4.288566 7.319563 6.176955 2.624365 3.062927 47 H 4.442126 8.545729 6.759396 3.894340 2.514834 48 H 3.111807 7.776620 5.647046 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866768 10.172360 7.450342 5.536696 42 H 11.070692 12.230974 13.937829 11.672001 9.566240 43 H 9.655710 11.096952 13.091870 11.581521 9.261071 44 H 5.955863 7.009085 8.973016 8.261402 6.070450 45 H 4.829039 5.474471 7.277497 6.600985 4.538258 46 H 5.804403 6.861101 8.438371 6.353501 4.009322 47 H 5.388503 6.968944 8.867600 7.527553 5.133045 48 H 6.710699 8.105495 9.918289 8.070952 5.680757 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484643 5.966337 4.506569 0.000000 45 H 4.552399 7.169163 6.066640 1.778083 0.000000 46 H 3.522801 6.479789 6.126909 4.755450 4.377549 47 H 4.896044 6.910787 6.020248 4.915513 4.848513 48 H 3.518272 5.183746 4.622191 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934719713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000032 0.000001 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2414 2073. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000034 -0.000002958 -0.000001196 2 9 -0.000001036 -0.000001297 -0.000000279 3 9 0.000000966 0.000002913 0.000000962 4 8 0.000000548 0.000000853 0.000000208 5 7 -0.000002121 0.000000799 0.000000965 6 7 -0.000001960 0.000001280 0.000001198 7 7 -0.000003072 0.000002306 0.000001857 8 7 0.000000672 -0.000000917 -0.000000523 9 7 0.000001353 0.000001243 0.000000227 10 6 -0.000002608 0.000002169 0.000001483 11 6 -0.000002475 0.000001219 0.000001150 12 6 -0.000001267 -0.000000241 0.000000229 13 6 -0.000000196 -0.000000156 0.000000254 14 6 0.000000668 -0.000000939 -0.000000623 15 6 0.000001734 -0.000000980 -0.000000917 16 6 0.000000326 -0.000001576 -0.000000742 17 6 0.000000165 -0.000002655 -0.000001188 18 6 0.000000384 -0.000001491 -0.000000771 19 6 0.000000806 0.000000928 -0.000000326 20 6 0.000000525 -0.000000880 -0.000000576 21 6 0.000000204 -0.000001509 -0.000000530 22 6 0.000000471 -0.000000875 -0.000000525 23 6 0.000001149 0.000000108 -0.000000067 24 6 0.000001280 0.000000714 0.000000017 25 6 0.000001442 0.000000067 -0.000000268 26 6 0.000000017 0.000000391 0.000000132 27 6 0.000000576 0.000001410 0.000000446 28 6 0.000000587 0.000001897 0.000000473 29 6 0.000000035 0.000001205 0.000000554 30 6 -0.000000365 0.000000104 0.000000141 31 6 -0.000000557 -0.000000165 -0.000000153 32 1 -0.000002802 0.000002910 0.000002023 33 1 -0.000002591 0.000000901 0.000001133 34 1 0.000000477 0.000000585 0.000000073 35 1 0.000000117 -0.000001752 -0.000000741 36 1 0.000000031 -0.000003306 -0.000001391 37 1 -0.000000264 -0.000002263 -0.000000844 38 1 0.000000025 -0.000001250 -0.000000564 39 1 0.000001816 0.000001562 0.000000112 40 1 0.000001529 0.000000529 -0.000000210 41 1 0.000000857 0.000002015 0.000000642 42 1 0.000000150 0.000001516 0.000000612 43 1 -0.000000807 -0.000000453 0.000000078 44 1 -0.000001888 -0.000000943 0.000000186 45 1 -0.000001528 -0.000000583 0.000000178 46 1 0.000002301 -0.000000189 -0.000000718 47 1 0.000002329 -0.000001620 -0.000001332 48 1 0.000001964 -0.000000625 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000092 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 81 DE= -2.46D-11 DEPred=-1.75D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00126 0.00222 0.00275 0.00371 0.00447 Eigenvalues --- 0.00733 0.00938 0.01006 0.01488 0.01652 Eigenvalues --- 0.01751 0.01798 0.01896 0.02015 0.02104 Eigenvalues --- 0.02146 0.02155 0.02175 0.02190 0.02200 Eigenvalues --- 0.02209 0.02211 0.02232 0.02235 0.02246 Eigenvalues --- 0.02259 0.02269 0.02285 0.02372 0.02486 Eigenvalues --- 0.02550 0.02726 0.02943 0.03637 0.04550 Eigenvalues --- 0.04869 0.05044 0.05203 0.05419 0.05561 Eigenvalues --- 0.05662 0.05997 0.06743 0.06914 0.07818 Eigenvalues --- 0.08493 0.08560 0.08935 0.09414 0.12696 Eigenvalues --- 0.14195 0.15539 0.15812 0.15933 0.15975 Eigenvalues --- 0.15986 0.15993 0.16000 0.16005 0.16013 Eigenvalues --- 0.16027 0.16048 0.16374 0.17822 0.17994 Eigenvalues --- 0.19029 0.19909 0.21811 0.22023 0.22075 Eigenvalues --- 0.22739 0.22986 0.23131 0.23591 0.23759 Eigenvalues --- 0.24542 0.24623 0.24819 0.24940 0.25099 Eigenvalues --- 0.25233 0.25483 0.25942 0.26155 0.27873 Eigenvalues --- 0.29299 0.30108 0.30317 0.30911 0.32809 Eigenvalues --- 0.33329 0.33948 0.34530 0.34556 0.34659 Eigenvalues --- 0.34690 0.34966 0.35173 0.35424 0.35482 Eigenvalues --- 0.35505 0.35544 0.35555 0.35624 0.35671 Eigenvalues --- 0.35893 0.36014 0.36192 0.37213 0.38942 Eigenvalues --- 0.39184 0.39342 0.41073 0.42505 0.42636 Eigenvalues --- 0.43872 0.44621 0.45657 0.45829 0.46511 Eigenvalues --- 0.46858 0.46990 0.47267 0.47660 0.48048 Eigenvalues --- 0.49107 0.49380 0.50166 0.51841 0.52454 Eigenvalues --- 0.53467 0.54287 0.55808 0.57565 0.61144 Eigenvalues --- 0.65003 0.68367 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.91471781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40226 0.59774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 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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 0.000025 0.000004 NO Predicted change in Energy=-2.830320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947324 6.664794 2 9 0 -2.011669 10.803080 2.889783 3 9 0 2.350242 9.529775 -0.057543 4 8 0 1.107028 8.410665 4.441997 5 7 0 1.134240 11.170530 5.057575 6 7 0 2.182620 10.901203 5.861182 7 7 0 2.702068 12.555208 4.412914 8 7 0 -0.483036 7.355945 6.490640 9 7 0 3.712663 4.225200 12.039524 10 6 0 3.095547 11.755679 5.439657 11 6 0 1.462551 12.152705 4.199092 12 6 0 -0.086734 10.392880 5.137871 13 6 0 -0.045008 9.172780 4.182602 14 6 0 -1.330230 8.307881 4.366041 15 6 0 -1.303519 7.079301 3.446885 16 6 0 -1.463216 7.860760 5.798670 17 6 0 -2.194721 7.255856 8.035736 18 6 0 -0.875996 7.013138 7.769632 19 6 0 2.938082 4.698470 11.320618 20 6 0 0.107485 6.424505 8.696823 21 6 0 -0.142984 6.372147 10.074300 22 6 0 0.779609 5.803999 10.938439 23 6 0 1.975779 5.285914 10.427748 24 6 0 2.242416 5.340333 9.055411 25 6 0 1.310192 5.907571 8.199320 26 6 0 0.060978 9.664507 2.744028 27 6 0 1.175185 9.353309 1.965692 28 6 0 1.265677 9.842705 0.671713 29 6 0 0.286419 10.641216 0.103405 30 6 0 -0.830064 10.957723 0.870911 31 6 0 -0.920385 10.467529 2.162849 32 1 0 4.075900 11.808385 5.891451 33 1 0 0.775080 12.536840 3.457810 34 1 0 0.974041 7.975481 5.303713 35 1 0 -2.195511 8.928144 4.118701 36 1 0 -2.751243 7.051310 8.938276 37 1 0 -1.057078 6.792736 10.479319 38 1 0 0.584414 5.766598 12.004077 39 1 0 3.171420 4.937569 8.667995 40 1 0 1.505838 5.947220 7.134055 41 1 0 1.965553 8.736546 2.373458 42 1 0 0.399754 11.002906 -0.911414 43 1 0 -1.629382 11.578521 0.483775 44 1 0 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6.252770 9.556598 5.014987 5.939368 18 C 2.539539 6.282224 8.832143 4.118085 5.355391 19 C 8.188735 11.525851 12.375363 8.027986 9.185157 20 C 3.984525 7.575251 9.555709 4.800777 6.068204 21 C 4.696681 8.645370 10.901424 6.118899 7.058562 22 C 6.071701 9.877393 11.715797 7.007543 7.969314 23 C 6.755382 10.156759 11.317769 6.807937 8.010970 24 C 6.293534 9.271128 10.030403 5.656822 7.155553 25 C 4.977566 7.949336 9.076224 4.519317 6.131905 26 C 5.240803 2.369273 3.620454 2.355725 2.961840 27 C 6.417441 3.621024 2.346354 2.650531 3.586602 28 C 7.575739 4.072241 1.343883 4.036205 4.584341 29 C 7.801801 3.615427 2.349589 4.946933 5.053986 30 C 6.868866 2.344345 3.607687 4.795049 4.629464 31 C 5.549011 1.353488 4.062822 3.679078 3.618720 32 H 8.065544 6.861424 6.600037 4.739158 3.123391 33 H 6.732175 3.330847 4.886848 4.254895 2.134255 34 H 4.165838 4.768315 5.749158 0.974487 3.208517 35 H 2.834387 2.249316 6.202165 3.358433 4.122744 36 H 2.452841 7.155907 10.634505 6.078703 6.864750 37 H 4.417748 8.636849 11.407308 6.614402 7.304947 38 H 6.771128 10.732015 12.757835 8.028031 8.818089 39 H 7.120636 9.729150 9.894327 5.846637 7.485656 40 H 4.918515 7.346160 8.078787 3.670802 5.633189 41 H 6.582537 4.511701 2.585917 2.263209 3.717505 42 H 8.834258 4.505995 2.589134 5.989905 6.016344 43 H 7.291730 2.556625 4.508636 5.761144 5.359451 44 H 4.094908 2.295664 6.138470 3.359540 2.079135 45 H 3.531303 3.836596 6.740430 2.705964 2.048109 46 H 4.207382 4.672496 5.544714 2.582348 5.136045 47 H 3.481036 4.401240 6.593749 3.918551 5.940807 48 H 4.619202 3.528293 4.881610 3.307204 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480044 6.441597 0.000000 9 N 9.223988 11.339114 7.628601 0.000000 10 C 1.319563 1.359513 5.767884 10.032307 0.000000 11 C 2.201658 1.320655 5.660867 11.374564 2.088853 12 C 2.435475 3.602588 3.348136 10.005423 3.474940 13 C 3.281372 4.363518 2.969815 10.016479 4.256130 14 C 4.615288 5.856741 2.477467 10.048950 5.712045 15 C 5.708671 6.852991 3.164517 10.350914 6.722457 16 C 4.747665 6.427111 1.301697 8.885678 6.006797 17 C 6.097406 8.073817 2.308073 7.753217 7.414510 18 C 5.302298 7.401665 1.381215 6.860056 6.610116 19 C 8.297593 10.464244 6.488058 1.157923 9.187746 20 C 5.691034 7.916392 2.466482 5.385899 6.925248 21 C 6.608415 8.853014 3.731770 4.830890 7.807074 22 C 7.329970 9.584213 4.877060 3.508247 8.427494 23 C 7.240703 9.462999 5.082481 2.596094 8.245773 24 C 6.413264 8.591768 4.250745 3.508571 7.413378 25 C 5.582507 7.775942 2.869328 4.832122 6.708472 26 C 3.968303 4.256370 4.434243 11.372207 4.565964 27 C 4.311118 4.309573 5.216735 11.585266 4.639785 28 C 5.375108 4.839161 6.565203 12.913993 5.453548 29 C 6.067550 5.298169 7.223701 13.977673 6.132603 30 C 5.829431 5.251066 6.683906 13.809459 6.076232 31 C 4.847100 4.747985 5.348178 12.569030 5.340834 32 H 2.099620 2.152030 6.400558 9.769106 1.080735 33 H 3.229965 2.150778 6.133725 12.302786 3.150000 34 H 3.214231 4.975289 1.978812 8.181431 4.336953 35 H 5.108545 6.101511 3.321216 10.943657 6.142896 36 H 6.973750 8.972759 3.350893 7.706278 8.279878 37 H 6.978706 9.172706 4.068942 5.637101 8.202029 38 H 8.164166 10.401705 5.836391 3.487564 9.233986 39 H 6.664898 8.738103 4.893308 3.488212 7.544173 40 H 5.159476 7.245763 2.520736 5.647924 6.255906 41 H 4.110605 4.391357 4.985262 10.809138 4.449003 42 H 7.004070 6.004894 8.298798 14.987977 6.940466 43 H 6.626208 5.929039 7.431467 14.701840 6.849607 44 H 3.264197 3.971168 4.035044 10.905869 4.128818 45 H 2.521366 4.196575 2.733519 9.136749 3.756066 46 H 5.583212 6.871286 2.968483 9.613205 6.584477 47 H 6.623726 7.853550 3.464636 10.531506 7.699705 48 H 6.029652 6.830781 4.169509 11.308969 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550137 0.000000 14 C 4.755015 2.547396 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956855 2.518807 1.506662 2.483360 17 C 7.216274 4.762578 4.810665 3.914175 4.677923 18 C 6.680772 4.355658 4.268651 3.669758 4.344341 19 C 10.414362 8.933206 8.936976 8.922582 9.255009 20 C 7.407973 5.334028 5.287197 4.936578 5.475540 21 C 8.397063 6.366929 6.524205 6.143358 6.765319 22 C 9.283925 7.446809 7.594077 7.342838 7.879670 23 C 9.285062 7.636613 7.628443 7.536994 7.918489 24 C 8.402407 6.804432 6.607891 6.600026 6.859536 25 C 7.418001 5.607305 5.350905 5.237113 5.548881 26 C 3.205113 2.506558 1.523983 2.531169 3.006518 27 C 3.592670 3.568735 2.536958 3.623769 3.675462 28 C 4.221050 4.698753 3.806972 4.768907 4.683881 29 C 4.521343 5.054381 4.348103 5.121335 5.137509 30 C 4.214363 4.367899 3.843128 4.414495 4.679953 31 C 3.558720 3.090519 2.553833 3.112251 3.643574 32 H 3.132447 4.460836 5.181550 6.618659 7.568242 33 H 1.081515 2.856902 3.537621 4.810541 5.839984 34 H 4.348337 2.645102 1.931029 2.509857 3.072170 35 H 4.877056 2.762445 2.165316 1.092984 2.159909 36 H 8.138806 5.719158 5.868626 4.950109 5.679090 37 H 8.632442 6.514113 6.807168 6.304162 7.042584 38 H 10.122811 8.306486 8.554164 8.274273 8.860758 39 H 8.657339 7.268959 6.957095 7.080302 7.202228 40 H 6.864687 5.126883 4.639012 4.612798 4.771721 41 H 3.905905 3.820642 2.739645 3.875090 3.819101 42 H 5.344983 6.099398 5.431038 6.173130 6.106602 43 H 4.867579 5.044415 4.688193 5.085132 5.397147 44 H 2.736167 1.091211 2.188949 2.810628 4.234434 45 H 3.312050 1.091443 2.178594 2.765427 4.188950 46 H 6.001221 4.198180 2.769847 2.164863 1.091992 47 H 6.785716 4.710426 3.502156 2.169656 1.092017 48 H 5.788073 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939348 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487234 3.722156 1.400442 26 C 3.861025 6.236341 5.758852 10.319745 6.777576 27 C 4.886777 7.252656 6.585550 10.596696 7.417951 28 C 6.136828 8.537855 7.935595 11.944005 8.799312 29 C 6.574816 8.974330 8.560678 12.968169 9.573897 30 C 5.854475 8.179293 7.946963 12.750433 9.092522 31 C 4.506563 6.813925 6.585652 11.490628 7.752121 32 H 6.802511 8.040159 7.144455 9.017836 7.252902 33 H 5.688173 7.593807 7.199246 11.311160 8.077968 34 H 2.489652 4.245334 3.229474 7.127370 3.830097 35 H 2.120816 4.259073 4.328702 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818101 2.734925 2.724660 4.588576 2.160809 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185299 5.879599 4.636445 2.673579 3.405806 40 H 3.776264 4.027368 2.685754 4.597608 2.150682 41 H 4.924991 7.180648 6.337447 9.864255 6.984475 42 H 7.639959 10.041074 9.638794 13.993270 10.647318 43 H 6.488257 8.719929 8.630993 13.624757 9.850621 44 H 3.343058 5.069813 4.941490 9.816823 6.063078 45 H 2.571586 3.923300 3.505728 8.053002 4.429397 46 H 2.756875 4.791215 4.174169 8.554022 5.068700 47 H 2.695098 4.494737 4.395891 9.427010 5.581289 48 H 3.437675 5.711747 5.399208 10.229415 6.521055 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086711 9.048651 7.955546 6.740572 27 C 8.739246 9.657343 9.422900 8.216269 7.123865 28 C 10.121153 11.043236 10.791145 9.566178 8.494241 29 C 10.854865 11.876021 11.752670 10.586015 9.433947 30 C 10.305434 11.423968 11.461907 10.391403 9.153705 31 C 8.942459 10.082136 10.175729 9.154172 7.887184 32 H 8.052819 8.508247 8.217732 7.430208 6.913393 33 H 9.089786 10.064341 10.129049 9.234496 8.167953 34 H 5.155282 6.041794 5.873073 4.756892 3.574044 35 H 6.798172 8.069724 8.394615 7.545773 6.169706 36 H 2.924864 4.245393 5.261168 5.279943 4.283627 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327021 9.130453 8.762337 7.500627 6.509475 42 H 11.934170 12.945730 12.796266 11.610243 10.478397 43 H 11.013350 12.183938 12.307587 11.286220 10.016507 44 H 7.009628 8.170390 8.489803 7.732938 6.498100 45 H 5.364681 6.456026 6.741589 6.029150 4.846653 46 H 6.425497 7.411174 7.280482 6.125399 4.893993 47 H 6.780655 7.934317 8.076012 7.110822 5.798561 48 H 7.825738 8.926593 8.916027 7.805455 6.523617 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382241 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533722 5.463802 6.245552 7.015977 7.070921 33 H 3.044621 3.538554 3.906583 3.883840 3.429598 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742936 4.022165 4.969705 5.021673 4.065929 36 H 7.287393 8.326642 9.605394 10.008485 9.166972 37 H 8.326575 9.166318 10.530273 11.147887 10.474740 38 H 10.060626 10.676268 12.062390 12.863776 12.365110 39 H 8.192202 8.270707 9.572499 10.686769 10.632434 40 H 5.931120 6.198609 7.549460 8.541114 8.353955 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347505 3.694312 4.800461 5.516764 5.290113 47 H 4.007646 4.731059 5.656813 5.990288 5.435598 48 H 2.667873 3.178211 3.938818 4.281183 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376773 0.000000 33 H 2.972132 4.165173 0.000000 34 H 4.434431 4.965694 4.924727 0.000000 35 H 2.796607 7.125238 4.720579 3.515377 0.000000 36 H 7.805703 8.861308 8.518303 5.286008 5.201888 37 H 9.093210 8.517789 9.254897 5.684297 6.805399 38 H 11.009676 9.276738 10.904642 7.065824 8.938821 39 H 9.467854 7.465614 9.520367 5.037438 8.088555 40 H 7.143714 6.519397 7.581020 2.783308 5.628344 41 H 3.371838 5.125040 4.127381 3.185703 4.516307 42 H 3.388287 7.774433 4.645852 6.937067 6.028441 43 H 2.134542 7.864225 3.942676 6.556791 4.534059 44 H 2.799573 5.165052 2.694553 3.631024 2.580162 45 H 4.099089 4.604308 3.798730 2.525945 3.094542 46 H 4.288565 7.319560 6.176980 2.624379 3.062927 47 H 4.442127 8.545727 6.759409 3.894352 2.514835 48 H 3.111808 7.776612 5.647068 3.725733 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709165 2.464212 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866773 10.172363 7.450338 5.536692 42 H 11.070695 12.230973 13.937824 11.671997 9.566241 43 H 9.655713 11.096945 13.091857 11.581512 9.261069 44 H 5.955867 7.009067 8.972984 8.261361 6.070420 45 H 4.829055 5.474461 7.277469 6.600936 4.538218 46 H 5.804399 6.861114 8.438395 6.353544 4.009361 47 H 5.388492 6.968949 8.867619 7.527597 5.133084 48 H 6.710693 8.105501 9.918304 8.070987 5.680787 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552397 7.169163 6.066641 1.778082 0.000000 46 H 3.522800 6.479789 6.126908 4.755446 4.377550 47 H 4.896046 6.910790 6.020250 4.915507 4.848514 48 H 3.518276 5.183749 4.622191 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937332889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000036 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000078 -0.000002970 -0.000001210 2 9 -0.000001031 -0.000001302 -0.000000293 3 9 0.000000997 0.000002930 0.000000947 4 8 0.000000198 0.000000987 0.000000257 5 7 -0.000001934 0.000000438 0.000000917 6 7 -0.000002319 0.000001838 0.000001199 7 7 -0.000002889 0.000002376 0.000001778 8 7 0.000000796 -0.000000961 -0.000000629 9 7 0.000001317 0.000001212 0.000000175 10 6 -0.000002488 0.000001853 0.000001633 11 6 -0.000002569 0.000001192 0.000001164 12 6 -0.000001361 -0.000000044 0.000000318 13 6 0.000000144 -0.000000086 -0.000000094 14 6 0.000000361 -0.000001311 -0.000000635 15 6 0.000001960 -0.000000833 -0.000000935 16 6 0.000000391 -0.000001351 -0.000000737 17 6 0.000000121 -0.000002634 -0.000001080 18 6 0.000000428 -0.000001436 -0.000000861 19 6 0.000001093 0.000000797 -0.000000043 20 6 0.000000615 -0.000000987 -0.000000506 21 6 0.000000192 -0.000001334 -0.000000621 22 6 0.000000396 -0.000000987 -0.000000431 23 6 0.000000916 0.000000217 -0.000000161 24 6 0.000001475 0.000000732 -0.000000122 25 6 0.000001153 0.000000097 -0.000000318 26 6 -0.000000004 0.000000399 0.000000180 27 6 0.000000329 0.000001566 0.000000562 28 6 0.000000713 0.000001786 0.000000541 29 6 0.000000013 0.000001190 0.000000528 30 6 -0.000000526 0.000000131 0.000000174 31 6 -0.000000290 -0.000000367 0.000000075 32 1 -0.000002810 0.000002970 0.000002019 33 1 -0.000002651 0.000000793 0.000001041 34 1 0.000000515 0.000000506 0.000000071 35 1 0.000000146 -0.000001817 -0.000000756 36 1 0.000000030 -0.000003349 -0.000001363 37 1 -0.000000316 -0.000002280 -0.000000888 38 1 0.000000027 -0.000001309 -0.000000563 39 1 0.000001831 0.000001583 0.000000129 40 1 0.000001520 0.000000610 -0.000000212 41 1 0.000000885 0.000002029 0.000000587 42 1 0.000000135 0.000001527 0.000000552 43 1 -0.000000802 -0.000000450 0.000000014 44 1 -0.000001806 -0.000000927 0.000000214 45 1 -0.000001486 -0.000000610 0.000000176 46 1 0.000002254 -0.000000203 -0.000000712 47 1 0.000002303 -0.000001615 -0.000001309 48 1 0.000001949 -0.000000597 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000001257 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 0.000000050 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 82 DE= -8.64D-12 DEPred=-2.83D-11 R= 3.05D-01 Trust test= 3.05D-01 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00092 0.00188 0.00267 0.00392 0.00568 Eigenvalues --- 0.00731 0.00921 0.00987 0.01450 0.01655 Eigenvalues --- 0.01746 0.01793 0.01896 0.02011 0.02103 Eigenvalues --- 0.02147 0.02155 0.02174 0.02191 0.02199 Eigenvalues --- 0.02208 0.02211 0.02228 0.02234 0.02246 Eigenvalues --- 0.02260 0.02269 0.02286 0.02372 0.02487 Eigenvalues --- 0.02514 0.02833 0.02959 0.03637 0.04540 Eigenvalues --- 0.04870 0.05053 0.05146 0.05478 0.05580 Eigenvalues --- 0.05661 0.06006 0.06724 0.06899 0.07809 Eigenvalues --- 0.08318 0.08483 0.08943 0.09423 0.12755 Eigenvalues --- 0.14474 0.15502 0.15816 0.15945 0.15973 Eigenvalues --- 0.15986 0.15995 0.15999 0.16006 0.16013 Eigenvalues --- 0.16027 0.16049 0.16373 0.17847 0.18027 Eigenvalues --- 0.19085 0.19911 0.21888 0.22000 0.22077 Eigenvalues --- 0.22834 0.22983 0.23096 0.23627 0.23835 Eigenvalues --- 0.24499 0.24607 0.24811 0.24956 0.25075 Eigenvalues --- 0.25221 0.25475 0.25919 0.26035 0.27726 Eigenvalues --- 0.29289 0.30146 0.30377 0.30906 0.33015 Eigenvalues --- 0.33351 0.33949 0.34421 0.34563 0.34593 Eigenvalues --- 0.34693 0.34909 0.35080 0.35431 0.35481 Eigenvalues --- 0.35504 0.35546 0.35558 0.35593 0.35664 Eigenvalues --- 0.35892 0.36016 0.36222 0.36854 0.38684 Eigenvalues --- 0.39172 0.39304 0.41195 0.42499 0.42675 Eigenvalues --- 0.43789 0.44460 0.45718 0.45826 0.46537 Eigenvalues --- 0.46702 0.46962 0.47301 0.47663 0.48065 Eigenvalues --- 0.49096 0.49491 0.50221 0.51604 0.52447 Eigenvalues --- 0.53455 0.54299 0.55874 0.57653 0.61470 Eigenvalues --- 0.64965 0.68119 1.30279 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.41278395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48046 0.51954 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 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0.00000 -0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.858183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947358 6.664804 2 9 0 -2.011674 10.803068 2.889776 3 9 0 2.350252 9.529784 -0.057537 4 8 0 1.107034 8.410675 4.442002 5 7 0 1.134227 11.170541 5.057575 6 7 0 2.182608 10.901222 5.861182 7 7 0 2.702045 12.555230 4.412914 8 7 0 -0.483034 7.355936 6.490637 9 7 0 3.712651 4.225164 12.039514 10 6 0 3.095530 11.755702 5.439657 11 6 0 1.462531 12.152719 4.199092 12 6 0 -0.086742 10.392883 5.137871 13 6 0 -0.045007 9.172782 4.182602 14 6 0 -1.330224 8.307874 4.366039 15 6 0 -1.303497 7.079290 3.446889 16 6 0 -1.463212 7.860762 5.798670 17 6 0 -2.194711 7.255889 8.035746 18 6 0 -0.875992 7.013147 7.769635 19 6 0 2.938073 4.698441 11.320610 20 6 0 0.107486 6.424504 8.696823 21 6 0 -0.142970 6.372170 10.074303 22 6 0 0.779621 5.804013 10.938440 23 6 0 1.975773 5.285894 10.427742 24 6 0 2.242397 5.340289 9.055402 25 6 0 1.310177 5.907536 8.199313 26 6 0 0.060980 9.664507 2.744028 27 6 0 1.175191 9.353315 1.965695 28 6 0 1.265684 9.842708 0.671715 29 6 0 0.286422 10.641213 0.103403 30 6 0 -0.830065 10.957715 0.870906 31 6 0 -0.920386 10.467522 2.162845 32 1 0 4.075882 11.808415 5.891450 33 1 0 0.775056 12.536849 3.457811 34 1 0 0.974044 7.975484 5.303714 35 1 0 -2.195508 8.928129 4.118691 36 1 0 -2.751230 7.051358 8.938291 37 1 0 -1.057049 6.792785 10.479327 38 1 0 0.584436 5.766629 12.004081 39 1 0 3.171388 4.937499 8.667981 40 1 0 1.505811 5.947167 7.134046 41 1 0 1.965561 8.736557 2.373465 42 1 0 0.399758 11.002901 -0.911415 43 1 0 -1.629386 11.578507 0.483767 44 1 0 -0.934969 11.038154 4.903612 45 1 0 -0.171365 10.052825 6.171528 46 1 0 -0.415532 6.478915 3.655489 47 1 0 -2.191331 6.465056 3.611112 48 1 0 -1.283036 7.385926 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828152 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660599 4.226025 4.800401 0.000000 5 N 5.455260 3.838108 5.507737 2.827814 0.000000 6 N 5.987406 5.141098 6.077844 3.061660 1.348118 7 N 7.641788 5.254442 5.409438 4.440974 2.188837 8 N 2.555513 5.213987 7.458667 2.799588 4.384109 9 N 9.343841 12.639399 13.279072 9.057037 10.180079 10 C 7.260234 5.787308 5.977398 4.017293 2.082093 11 C 6.584122 3.950439 5.078064 3.766734 1.345158 12 C 4.072509 2.987900 5.803115 2.416295 1.449815 13 C 4.022192 2.863042 4.882980 1.405451 2.479356 14 C 2.842614 2.978207 5.882770 2.440607 3.840130 15 C 3.723260 3.831241 5.624572 2.928053 5.027438 16 C 1.734138 4.173684 7.184936 2.957890 4.272065 17 C 1.716966 6.252758 9.556595 5.014982 5.939346 18 C 2.539539 6.282221 8.832142 4.118084 5.355387 19 C 8.188734 11.525858 12.375363 8.027990 9.185180 20 C 3.984525 7.575252 9.555709 4.800778 6.068211 21 C 4.696682 8.645366 10.901416 6.118891 7.058552 22 C 6.071701 9.877392 11.715791 7.007538 7.969313 23 C 6.755381 10.156765 11.317770 6.807940 8.010990 24 C 6.293533 9.271139 10.030412 5.656835 7.155592 25 C 4.977565 7.949346 9.076233 4.519332 6.131941 26 C 5.240793 2.369274 3.620454 2.355725 2.961839 27 C 6.417435 3.621024 2.346354 2.650530 3.586601 28 C 7.575734 4.072242 1.343883 4.036205 4.584341 29 C 7.801793 3.615427 2.349590 4.946932 5.053986 30 C 6.868855 2.344345 3.607688 4.795048 4.629463 31 C 5.548999 1.353488 4.062822 3.679077 3.618719 32 H 8.065517 6.861422 6.600031 4.739157 3.123391 33 H 6.732143 3.330844 4.886855 4.254898 2.134255 34 H 4.165831 4.768316 5.749157 0.974487 3.208524 35 H 2.834385 2.249316 6.202162 3.358433 4.122747 36 H 2.452842 7.155893 10.634502 6.078697 6.864721 37 H 4.417748 8.636837 11.407294 6.614387 7.304918 38 H 6.771129 10.732011 12.757824 8.028021 8.818077 39 H 7.120634 9.729167 9.894342 5.846658 7.485711 40 H 4.918513 7.346176 8.078805 3.670830 5.633244 41 H 6.582533 4.511701 2.585917 2.263209 3.717504 42 H 8.834251 4.505995 2.589134 5.989905 6.016344 43 H 7.291718 2.556625 4.508636 5.761144 5.359450 44 H 4.094871 2.295668 6.138474 3.359540 2.079135 45 H 3.531271 3.836600 6.740429 2.705960 2.048109 46 H 4.207399 4.672502 5.544720 2.582345 5.136044 47 H 3.481067 4.401245 6.593749 3.918549 5.940807 48 H 4.619219 3.528301 4.881608 3.307197 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480058 6.441609 0.000000 9 N 9.224021 11.339151 7.628600 0.000000 10 C 1.319563 1.359513 5.767896 10.032346 0.000000 11 C 2.201658 1.320655 5.660877 11.374594 2.088853 12 C 2.435475 3.602588 3.348144 10.005439 3.474939 13 C 3.281372 4.363519 2.969818 10.016485 4.256129 14 C 4.615289 5.856741 2.477466 10.048947 5.712046 15 C 5.708669 6.852992 3.164505 10.350893 6.722455 16 C 4.747663 6.427108 1.301697 8.885677 6.006794 17 C 6.097385 8.073794 2.308074 7.753217 7.414489 18 C 5.302297 7.401663 1.381215 6.860055 6.610115 19 C 8.297624 10.464278 6.488057 1.157923 9.187782 20 C 5.691046 7.916402 2.466482 5.385898 6.925260 21 C 6.608405 8.853004 3.731770 4.830890 7.807064 22 C 7.329970 9.584213 4.877060 3.508247 8.427495 23 C 7.240729 9.463027 5.082480 2.596093 8.245803 24 C 6.413314 8.591819 4.250745 3.508571 7.413432 25 C 5.582553 7.775986 2.869328 4.832121 6.708520 26 C 3.968301 4.256369 4.434245 11.372212 4.565961 27 C 4.311116 4.309573 5.216736 11.585269 4.639782 28 C 5.375106 4.839161 6.565204 12.913996 5.453544 29 C 6.067548 5.298167 7.223701 13.977677 6.132599 30 C 5.829429 5.251064 6.683907 13.809464 6.076229 31 C 4.847099 4.747983 5.348180 12.569036 5.340832 32 H 2.099620 2.152030 6.400571 9.769151 1.080735 33 H 3.229964 2.150778 6.133733 12.302812 3.150000 34 H 3.214240 4.975298 1.978814 8.181435 4.336961 35 H 5.108549 6.101513 3.321217 10.943658 6.142898 36 H 6.973723 8.972729 3.350894 7.706277 8.279849 37 H 6.978675 9.172673 4.068941 5.637101 8.201996 38 H 8.164154 10.401692 5.836390 3.487564 9.233973 39 H 6.664968 8.738176 4.893309 3.488211 7.544252 40 H 5.159544 7.245829 2.520736 5.647924 6.255977 41 H 4.110603 4.391358 4.985262 10.809139 4.449000 42 H 7.004068 6.004892 8.298799 14.987980 6.940462 43 H 6.626206 5.929037 7.431468 14.701847 6.849604 44 H 3.264197 3.971169 4.035049 10.905883 4.128819 45 H 2.521365 4.196575 2.733528 9.136765 3.756066 46 H 5.583208 6.871287 2.968466 9.613177 6.584474 47 H 6.623725 7.853550 3.464623 10.531481 7.699703 48 H 6.029648 6.830780 4.169498 11.308946 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827213 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956850 2.518804 1.506662 2.483361 17 C 7.216251 4.762556 4.810657 3.914175 4.677932 18 C 6.680769 4.355653 4.268648 3.669757 4.344337 19 C 10.414389 8.933220 8.936981 8.922579 9.254989 20 C 7.407981 5.334032 5.287199 4.936576 5.475529 21 C 8.397053 6.366919 6.524198 6.143355 6.765313 22 C 9.283924 7.446805 7.594074 7.342835 7.879660 23 C 9.285084 7.636625 7.628448 7.536991 7.918472 24 C 8.402449 6.804458 6.607904 6.600024 6.859513 25 C 7.418039 5.607330 5.350918 5.237111 5.548859 26 C 3.205114 2.506559 1.523983 2.531170 3.006520 27 C 3.592672 3.568736 2.536957 3.623769 3.675462 28 C 4.221053 4.698754 3.806972 4.768907 4.683883 29 C 4.521344 5.054383 4.348103 5.121335 5.137512 30 C 4.214363 4.367900 3.843128 4.414495 4.679958 31 C 3.558720 3.090520 2.553833 3.112251 3.643578 32 H 3.132447 4.460835 5.181549 6.618659 7.568238 33 H 1.081515 2.856902 3.537622 4.810541 5.839987 34 H 4.348345 2.645106 1.931030 2.509854 3.072158 35 H 4.877058 2.762449 2.165317 1.092984 2.159909 36 H 8.138776 5.719133 5.868616 4.950110 5.679102 37 H 8.632412 6.514089 6.807155 6.304158 7.042585 38 H 10.122799 8.306476 8.554157 8.274270 8.860751 39 H 8.657400 7.268996 6.957114 7.080300 7.202199 40 H 6.864744 5.126922 4.639035 4.612797 4.771692 41 H 3.905908 3.820642 2.739645 3.875089 3.819099 42 H 5.344984 6.099399 5.431038 6.173129 6.106605 43 H 4.867578 5.044417 4.688193 5.085132 5.397152 44 H 2.736168 1.091211 2.188950 2.810629 4.234437 45 H 3.312050 1.091443 2.178593 2.765429 4.188949 46 H 6.001223 4.198179 2.769847 2.164863 1.091992 47 H 6.785717 4.710427 3.502155 2.169655 1.092017 48 H 5.788074 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721218 1.401043 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455014 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400442 26 C 3.861023 6.236334 5.758850 10.319749 6.777577 27 C 4.886776 7.252651 6.585549 10.596699 7.417952 28 C 6.136827 8.537851 7.935594 11.944007 8.799312 29 C 6.574815 8.974324 8.560676 12.968172 9.573897 30 C 5.854473 8.179285 7.946961 12.750438 9.092523 31 C 4.506560 6.813917 6.585649 11.490633 7.752121 32 H 6.802509 8.040139 7.144455 9.017877 7.252916 33 H 5.688168 7.593783 7.199241 11.311184 8.077974 34 H 2.489650 4.245329 3.229472 7.127374 3.830098 35 H 2.120816 4.259073 4.328703 9.803649 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818100 2.734927 2.724660 4.588576 2.160809 38 H 6.861878 5.068455 4.649429 2.673530 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776264 4.027366 2.685753 4.597608 2.150682 41 H 4.924990 7.180645 6.337445 9.864256 6.984475 42 H 7.639957 10.041069 9.638792 13.993273 10.647318 43 H 6.488254 8.719920 8.630990 13.624762 9.850622 44 H 3.343050 5.069787 4.941482 9.816836 6.063079 45 H 2.571581 3.923275 3.505722 8.053016 4.429400 46 H 2.756875 4.791223 4.174162 8.553995 5.068684 47 H 2.695101 4.494754 4.395889 9.426986 5.581278 48 H 3.437676 5.711756 5.399204 10.229394 6.521044 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038285 9.086707 9.048654 7.955557 6.740583 27 C 8.739239 9.657338 9.422902 8.216280 7.123876 28 C 10.121146 11.043231 10.791146 9.566188 8.494250 29 C 10.854858 11.876016 11.752673 10.586024 9.433956 30 C 10.305428 11.423965 11.461910 10.391413 9.153715 31 C 8.942453 10.082133 10.175733 9.154183 7.887195 32 H 8.052809 8.508249 8.217766 7.430270 6.913446 33 H 9.089775 10.064339 10.129067 9.234532 8.167986 34 H 5.155275 6.041790 5.873076 4.756905 3.574058 35 H 6.798173 8.069725 8.394617 7.545775 6.169707 36 H 2.924866 4.245394 5.261167 5.279941 4.283624 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130447 8.762338 7.500637 6.509485 42 H 11.934163 12.945725 12.796269 11.610252 10.478406 43 H 11.013345 12.183936 12.307591 11.286231 10.016516 44 H 7.009616 8.170385 8.489813 7.732961 6.498120 45 H 5.364670 6.456022 6.741601 6.029177 4.846679 46 H 6.425486 7.411158 7.280458 6.125368 4.893965 47 H 6.780654 7.934310 8.075991 7.110791 5.798533 48 H 7.825732 8.926582 8.916009 7.805432 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533719 5.463797 6.245547 7.015971 7.070917 33 H 3.044624 3.538559 3.906588 3.883844 3.429600 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022162 4.969703 5.021670 4.065927 36 H 7.287384 8.326637 9.605389 10.008478 9.166963 37 H 8.326561 9.166304 10.530259 11.147874 10.474727 38 H 10.060618 10.676259 12.062381 12.863767 12.365103 39 H 8.192220 8.270724 9.572516 10.686785 10.632450 40 H 5.931139 6.198629 7.549478 8.541130 8.353971 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746384 3.990340 4.917409 4.969041 4.034872 45 H 3.457243 4.471192 5.688339 6.113747 5.417500 46 H 3.347510 3.694317 4.800468 5.516771 5.290121 47 H 4.007647 4.731058 5.656813 5.990289 5.435601 48 H 2.667874 3.178208 3.938817 4.281186 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376770 0.000000 33 H 2.972132 4.165174 0.000000 34 H 4.434431 4.965702 4.924733 0.000000 35 H 2.796606 7.125241 4.720579 3.515376 0.000000 36 H 7.805693 8.861281 8.518273 5.286003 5.201888 37 H 9.093198 8.517755 9.254867 5.684284 6.805400 38 H 11.009669 9.276725 10.904630 7.065816 8.938822 39 H 9.467871 7.465703 9.520420 5.037457 8.088556 40 H 7.143731 6.519474 7.581069 2.783337 5.628345 41 H 3.371838 5.125035 4.127387 3.185702 4.516305 42 H 3.388287 7.774428 4.645856 6.937066 6.028437 43 H 2.134542 7.864222 3.942676 6.556791 4.534057 44 H 2.799578 5.165052 2.694553 3.631027 2.580167 45 H 4.099091 4.604308 3.798730 2.525947 3.094549 46 H 4.288572 7.319556 6.176984 2.624364 3.062927 47 H 4.442130 8.545724 6.759410 3.894342 2.514833 48 H 3.111814 7.776606 5.647072 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304755 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753623 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866759 10.172352 7.450355 5.536714 42 H 11.070688 12.230960 13.937816 11.672013 9.566256 43 H 9.655703 11.096933 13.091851 11.581528 9.261083 44 H 5.955836 7.009041 8.972972 8.261394 6.070452 45 H 4.829025 5.474434 7.277457 6.600972 4.538258 46 H 5.804410 6.861110 8.438382 6.353507 4.009324 47 H 5.388514 6.968958 8.867616 7.527557 5.133044 48 H 6.710705 8.105500 9.918296 8.070958 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966346 4.506576 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522802 6.479796 6.126916 4.755448 4.377545 47 H 4.896044 6.910791 6.020254 4.915509 4.848514 48 H 3.518270 5.183752 4.622199 4.442343 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722502 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938471738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000013 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2199. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3147 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3005 2979. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000013 -0.000003019 -0.000001275 2 9 -0.000000904 -0.000001336 -0.000000244 3 9 0.000001056 0.000002890 0.000000900 4 8 0.000000508 0.000000817 0.000000216 5 7 -0.000002095 0.000000900 0.000000902 6 7 -0.000001974 0.000001255 0.000001046 7 7 -0.000002875 0.000001999 0.000001693 8 7 0.000000688 -0.000000838 -0.000000272 9 7 0.000001207 0.000001295 0.000000080 10 6 -0.000002675 0.000002461 0.000001779 11 6 -0.000002548 0.000001115 0.000001226 12 6 -0.000001371 -0.000000337 0.000000280 13 6 -0.000000181 0.000000066 0.000000056 14 6 0.000000607 -0.000001079 -0.000000649 15 6 0.000001858 -0.000000809 -0.000000805 16 6 0.000000404 -0.000001606 -0.000000734 17 6 0.000000217 -0.000002722 -0.000001167 18 6 0.000000488 -0.000001514 -0.000000861 19 6 0.000001485 0.000000563 0.000000316 20 6 0.000000617 -0.000000947 -0.000000508 21 6 0.000000143 -0.000001413 -0.000000858 22 6 0.000000216 -0.000000893 -0.000000443 23 6 0.000000848 0.000000260 -0.000000308 24 6 0.000001427 0.000000803 -0.000000258 25 6 0.000001056 0.000000235 -0.000000252 26 6 -0.000000054 0.000000402 0.000000253 27 6 0.000000733 0.000001424 0.000000317 28 6 0.000000373 0.000001935 0.000000647 29 6 0.000000159 0.000001160 0.000000458 30 6 -0.000000332 0.000000072 0.000000143 31 6 -0.000000744 -0.000000080 -0.000000000 32 1 -0.000002818 0.000002948 0.000002005 33 1 -0.000002597 0.000000825 0.000001039 34 1 0.000000484 0.000000515 0.000000142 35 1 0.000000087 -0.000001699 -0.000000784 36 1 0.000000048 -0.000003334 -0.000001398 37 1 -0.000000292 -0.000002339 -0.000000880 38 1 0.000000038 -0.000001370 -0.000000499 39 1 0.000001886 0.000001612 0.000000161 40 1 0.000001550 0.000000620 -0.000000183 41 1 0.000000857 0.000002026 0.000000603 42 1 0.000000110 0.000001506 0.000000632 43 1 -0.000000798 -0.000000461 0.000000059 44 1 -0.000001920 -0.000000861 0.000000052 45 1 -0.000001493 -0.000000603 0.000000235 46 1 0.000002300 -0.000000208 -0.000000715 47 1 0.000002269 -0.000001639 -0.000001314 48 1 0.000001963 -0.000000596 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001260 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 0.000000110 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 83 DE= -3.64D-12 DEPred=-3.86D-12 R= 9.43D-01 Trust test= 9.43D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00068 0.00199 0.00262 0.00406 0.00712 Eigenvalues --- 0.00887 0.00947 0.01224 0.01650 0.01709 Eigenvalues --- 0.01758 0.01813 0.01922 0.02031 0.02103 Eigenvalues --- 0.02145 0.02154 0.02174 0.02191 0.02197 Eigenvalues --- 0.02206 0.02211 0.02228 0.02234 0.02255 Eigenvalues --- 0.02258 0.02271 0.02286 0.02374 0.02488 Eigenvalues --- 0.02495 0.02908 0.03039 0.03638 0.04550 Eigenvalues --- 0.04905 0.05045 0.05493 0.05555 0.05570 Eigenvalues --- 0.05685 0.06149 0.06707 0.06923 0.07985 Eigenvalues --- 0.08390 0.08795 0.09156 0.09706 0.12677 Eigenvalues --- 0.14332 0.15519 0.15849 0.15936 0.15973 Eigenvalues --- 0.15988 0.15994 0.15999 0.16007 0.16013 Eigenvalues --- 0.16037 0.16053 0.16421 0.17548 0.18054 Eigenvalues --- 0.19152 0.20284 0.21797 0.22042 0.22051 Eigenvalues --- 0.22880 0.23073 0.23403 0.23657 0.23825 Eigenvalues --- 0.24504 0.24646 0.24840 0.24979 0.25077 Eigenvalues --- 0.25242 0.25655 0.25900 0.26304 0.27985 Eigenvalues --- 0.29303 0.30363 0.30449 0.31053 0.32828 Eigenvalues --- 0.33329 0.34096 0.34534 0.34569 0.34687 Eigenvalues --- 0.34703 0.34990 0.35059 0.35437 0.35480 Eigenvalues --- 0.35507 0.35548 0.35557 0.35624 0.35664 Eigenvalues --- 0.35883 0.36008 0.36199 0.37475 0.38905 Eigenvalues --- 0.39242 0.39517 0.41163 0.42514 0.42680 Eigenvalues --- 0.43709 0.45062 0.45694 0.45831 0.46592 Eigenvalues --- 0.46834 0.47106 0.47335 0.47663 0.48073 Eigenvalues --- 0.49530 0.49745 0.50340 0.51986 0.53272 Eigenvalues --- 0.53552 0.54305 0.55919 0.57296 0.61757 Eigenvalues --- 0.64879 0.68600 1.30293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.63945454D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79907 0.20093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 -0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89908 0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 -0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.100566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947331 6.664797 2 9 0 -2.011673 10.803075 2.889780 3 9 0 2.350243 9.529780 -0.057542 4 8 0 1.107029 8.410671 4.441999 5 7 0 1.134237 11.170533 5.057575 6 7 0 2.182610 10.901214 5.861193 7 7 0 2.702071 12.555205 4.412914 8 7 0 -0.483034 7.355946 6.490641 9 7 0 3.712659 4.225186 12.039520 10 6 0 3.095541 11.755685 5.439669 11 6 0 1.462556 12.152701 4.199086 12 6 0 -0.086738 10.392885 5.137869 13 6 0 -0.045009 9.172783 4.182601 14 6 0 -1.330229 8.307880 4.366040 15 6 0 -1.303511 7.079299 3.446887 16 6 0 -1.463214 7.860763 5.798671 17 6 0 -2.194718 7.255864 8.035738 18 6 0 -0.875994 7.013143 7.769634 19 6 0 2.938079 4.698459 11.320614 20 6 0 0.107486 6.424506 8.696823 21 6 0 -0.142979 6.372154 10.074301 22 6 0 0.779613 5.804002 10.938439 23 6 0 1.975778 5.285908 10.427745 24 6 0 2.242412 5.340322 9.055408 25 6 0 1.310189 5.907563 8.199318 26 6 0 0.060977 9.664508 2.744027 27 6 0 1.175185 9.353313 1.965692 28 6 0 1.265676 9.842707 0.671712 29 6 0 0.286416 10.641214 0.103403 30 6 0 -0.830068 10.957719 0.870907 31 6 0 -0.920388 10.467527 2.162846 32 1 0 4.075889 11.808396 5.891471 33 1 0 0.775090 12.536827 3.457794 34 1 0 0.974041 7.975486 5.303713 35 1 0 -2.195512 8.928139 4.118698 36 1 0 -2.751239 7.051320 8.938279 37 1 0 -1.057069 6.792750 10.479322 38 1 0 0.584421 5.766604 12.004078 39 1 0 3.171412 4.937550 8.667990 40 1 0 1.505831 5.947208 7.134053 41 1 0 1.965554 8.736552 2.373459 42 1 0 0.399750 11.002903 -0.911416 43 1 0 -1.629388 11.578514 0.483770 44 1 0 -0.934960 11.038162 4.903607 45 1 0 -0.171365 10.052829 6.171527 46 1 0 -0.415548 6.478919 3.655481 47 1 0 -2.191347 6.465067 3.611111 48 1 0 -1.283053 7.385938 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828165 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660603 4.226024 4.800401 0.000000 5 N 5.455283 3.838113 5.507737 2.827810 0.000000 6 N 5.987422 5.141103 6.077858 3.061665 1.348118 7 N 7.641812 5.254453 5.409433 4.440965 2.188837 8 N 2.555512 5.213984 7.458667 2.799585 4.384098 9 N 9.343841 12.639396 13.279074 9.057037 10.180062 10 C 7.260252 5.787316 5.977412 4.017293 2.082093 11 C 6.584149 3.950448 5.078050 3.766722 1.345158 12 C 4.072533 2.987898 5.803114 2.416296 1.449815 13 C 4.022201 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978205 5.882771 2.440607 3.840129 15 C 3.723245 3.831236 5.624572 2.928055 5.027437 16 C 1.734138 4.173686 7.184936 2.957889 4.272067 17 C 1.716966 6.252767 9.556597 5.014985 5.939363 18 C 2.539539 6.282223 8.832143 4.118084 5.355388 19 C 8.188734 11.525855 12.375365 8.027989 9.185164 20 C 3.984525 7.575252 9.555710 4.800778 6.068205 21 C 4.696682 8.645370 10.901422 6.118897 7.058560 22 C 6.071701 9.877394 11.715797 7.007543 7.969315 23 C 6.755381 10.156762 11.317771 6.807939 8.010976 24 C 6.293534 9.271132 10.030407 5.656827 7.155564 25 C 4.977565 7.949340 9.076228 4.519322 6.131914 26 C 5.240800 2.369273 3.620454 2.355725 2.961840 27 C 6.417439 3.621024 2.346354 2.650531 3.586600 28 C 7.575737 4.072242 1.343883 4.036205 4.584341 29 C 7.801798 3.615427 2.349590 4.946933 5.053988 30 C 6.868863 2.344345 3.607688 4.795048 4.629467 31 C 5.549008 1.353487 4.062822 3.679077 3.618723 32 H 8.065531 6.861431 6.600053 4.739159 3.123391 33 H 6.732175 3.330854 4.886822 4.254880 2.134255 34 H 4.165835 4.768314 5.749159 0.974487 3.208516 35 H 2.834386 2.249315 6.202164 3.358433 4.122747 36 H 2.452841 7.155904 10.634505 6.078701 6.864744 37 H 4.417748 8.636846 11.407305 6.614398 7.304940 38 H 6.771129 10.732016 12.757833 8.028030 8.818087 39 H 7.120634 9.729155 9.894332 5.846645 7.485670 40 H 4.918513 7.346164 8.078793 3.670810 5.633202 41 H 6.582536 4.511701 2.585917 2.263210 3.717502 42 H 8.834256 4.505995 2.589134 5.989905 6.016346 43 H 7.291727 2.556626 4.508636 5.761144 5.359455 44 H 4.094906 2.295665 6.138467 3.359540 2.079135 45 H 3.531296 3.836595 6.740429 2.705964 2.048109 46 H 4.207384 4.672498 5.544718 2.582347 5.136043 47 H 3.481043 4.401240 6.593749 3.918550 5.940806 48 H 4.619206 3.528294 4.881608 3.307200 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480043 6.441594 0.000000 9 N 9.223997 11.339119 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032312 0.000000 11 C 2.201658 1.320655 5.660865 11.374571 2.088853 12 C 2.435474 3.602589 3.348139 10.005434 3.474940 13 C 3.281376 4.363516 2.969816 10.016484 4.256132 14 C 4.615289 5.856740 2.477467 10.048950 5.712046 15 C 5.708673 6.852988 3.164514 10.350906 6.722457 16 C 4.747661 6.427107 1.301697 8.885678 6.006792 17 C 6.097394 8.073810 2.308074 7.753217 7.414499 18 C 5.302292 7.401660 1.381215 6.860056 6.610108 19 C 8.297601 10.464247 6.488058 1.157923 9.187750 20 C 5.691032 7.916389 2.466482 5.385899 6.925243 21 C 6.608406 8.853007 3.731770 4.830890 7.807063 22 C 7.329965 9.584209 4.877060 3.508247 8.427486 23 C 7.240708 9.463001 5.082481 2.596094 8.245775 24 C 6.413276 8.591774 4.250745 3.508572 7.413386 25 C 5.582517 7.775946 2.869328 4.832122 6.708478 26 C 3.968311 4.256371 4.434244 11.372211 4.565970 27 C 4.311129 4.309570 5.216735 11.585269 4.639792 28 C 5.375120 4.839160 6.565203 12.913996 5.453558 29 C 6.067562 5.298173 7.223700 13.977677 6.132615 30 C 5.829440 5.251074 6.683906 13.809463 6.076243 31 C 4.847107 4.747991 5.348179 12.569034 5.340843 32 H 2.099620 2.152030 6.400554 9.769110 1.080735 33 H 3.229964 2.150778 6.133723 12.302792 3.150000 34 H 3.214235 4.975283 1.978811 8.181434 4.336952 35 H 5.108547 6.101515 3.321217 10.943658 6.142899 36 H 6.973737 8.972752 3.350893 7.706277 8.279865 37 H 6.978689 9.172694 4.068941 5.637101 8.202011 38 H 8.164157 10.401698 5.836391 3.487564 9.233975 39 H 6.664918 8.738113 4.893308 3.488212 7.544189 40 H 5.159494 7.245772 2.520735 5.647925 6.255919 41 H 4.110615 4.391349 4.985262 10.809141 4.449008 42 H 7.004082 6.004900 8.298798 14.987980 6.940479 43 H 6.626217 5.929051 7.431467 14.701845 6.849619 44 H 3.264195 3.971170 4.035049 10.905881 4.128818 45 H 2.521361 4.196575 2.733523 9.136761 3.756063 46 H 5.583214 6.871281 2.968478 9.613194 6.584476 47 H 6.623728 7.853548 3.464634 10.531497 7.699704 48 H 6.029654 6.830778 4.169505 11.308960 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956854 2.518806 1.506662 2.483360 17 C 7.216271 4.762575 4.810664 3.914174 4.677924 18 C 6.680770 4.355659 4.268651 3.669758 4.344339 19 C 10.414368 8.933215 8.936980 8.922582 9.255002 20 C 7.407973 5.334033 5.287199 4.936578 5.475536 21 C 8.397060 6.366930 6.524205 6.143357 6.765316 22 C 9.283925 7.446813 7.594078 7.342837 7.879666 23 C 9.285066 7.636621 7.628447 7.536993 7.918483 24 C 8.402414 6.804443 6.607897 6.600026 6.859528 25 C 7.418007 5.607316 5.350910 5.237112 5.548873 26 C 3.205109 2.506558 1.523982 2.531169 3.006518 27 C 3.592659 3.568735 2.536958 3.623769 3.675462 28 C 4.221042 4.698753 3.806972 4.768907 4.683881 29 C 4.521340 5.054381 4.348103 5.121335 5.137509 30 C 4.214365 4.367899 3.843128 4.414494 4.679953 31 C 3.558722 3.090518 2.553832 3.112251 3.643574 32 H 3.132447 4.460836 5.181553 6.618660 7.568243 33 H 1.081515 2.856902 3.537612 4.810537 5.839976 34 H 4.348330 2.645104 1.931030 2.509856 3.072165 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138803 5.719155 5.868625 4.950109 5.679092 37 H 8.632436 6.514110 6.807166 6.304161 7.042583 38 H 10.122809 8.306489 8.554165 8.274273 8.860754 39 H 8.657350 7.268973 6.957102 7.080301 7.202218 40 H 6.864696 5.126896 4.639020 4.612797 4.771711 41 H 3.905892 3.820642 2.739645 3.875090 3.819100 42 H 5.344981 6.099397 5.431037 6.173129 6.106602 43 H 4.867585 5.044415 4.688193 5.085132 5.397147 44 H 2.736170 1.091211 2.188950 2.810632 4.234437 45 H 3.312051 1.091443 2.178594 2.765428 4.188949 46 H 6.001215 4.198180 2.769848 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092018 48 H 5.788067 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715929 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861024 6.236339 5.758852 10.319748 6.777577 27 C 4.886777 7.252655 6.585550 10.596699 7.417952 28 C 6.136827 8.537854 7.935595 11.944008 8.799312 29 C 6.574815 8.974328 8.560677 12.968172 9.573898 30 C 5.854474 8.179291 7.946963 12.750437 9.092523 31 C 4.506562 6.813923 6.585651 11.490632 7.752122 32 H 6.802506 8.040146 7.144445 9.017838 7.252895 33 H 5.688171 7.593807 7.199245 11.311166 8.077969 34 H 2.489650 4.245332 3.229473 7.127373 3.830098 35 H 2.120816 4.259073 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734926 2.724660 4.588577 2.160808 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185299 5.879598 4.636445 2.673579 3.405806 40 H 3.776263 4.027366 2.685753 4.597609 2.150682 41 H 4.924991 7.180648 6.337447 9.864258 6.984476 42 H 7.639958 10.041073 9.638794 13.993273 10.647319 43 H 6.488256 8.719927 8.630992 13.624761 9.850623 44 H 3.343061 5.069814 4.941494 9.816834 6.063085 45 H 2.571585 3.923296 3.505730 8.053013 4.429402 46 H 2.756875 4.791215 4.174165 8.554012 5.068693 47 H 2.695100 4.494741 4.395890 9.427002 5.581285 48 H 3.437675 5.711748 5.399206 10.229407 6.521050 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038290 9.086712 9.048654 7.955550 6.740576 27 C 8.739246 9.657343 9.422902 8.216274 7.123869 28 C 10.121152 11.043236 10.791147 9.566182 8.494244 29 C 10.854864 11.876021 11.752672 10.586019 9.433950 30 C 10.305433 11.423969 11.461909 10.391407 9.153708 31 C 8.942458 10.082137 10.175731 9.154176 7.887188 32 H 8.052803 8.508235 8.217731 7.430217 6.913399 33 H 9.089786 10.064343 10.129053 9.234501 8.167957 34 H 5.155280 6.041794 5.873075 4.756897 3.574049 35 H 6.798173 8.069725 8.394616 7.545774 6.169706 36 H 2.924865 4.245393 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130453 8.762339 7.500632 6.509479 42 H 11.934169 12.945730 12.796269 11.610247 10.478400 43 H 11.013351 12.183939 12.307590 11.286225 10.016511 44 H 7.009632 8.170397 8.489813 7.732951 6.498111 45 H 5.364683 6.456032 6.741599 6.029164 4.846666 46 H 6.425492 7.411167 7.280472 6.125387 4.893983 47 H 6.780654 7.934314 8.076005 7.110812 5.798552 48 H 7.825735 8.926588 8.916020 7.805447 6.523609 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533731 5.463813 6.245567 7.015993 7.070935 33 H 3.044608 3.538532 3.906560 3.883824 3.429591 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065929 36 H 7.287391 8.326641 9.605393 10.008483 9.166970 37 H 8.326572 9.166315 10.530270 11.147884 10.474737 38 H 10.060626 10.676267 12.062389 12.863775 12.365110 39 H 8.192208 8.270713 9.572505 10.686774 10.632440 40 H 5.931125 6.198615 7.549465 8.541119 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969033 4.034866 45 H 3.457243 4.471193 5.688338 6.113746 5.417497 46 H 3.347507 3.694315 4.800464 5.516767 5.290116 47 H 4.007645 4.731058 5.656812 5.990286 5.435597 48 H 2.667871 3.178208 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376783 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434431 4.965694 4.924717 0.000000 35 H 2.796607 7.125241 4.720582 3.515376 0.000000 36 H 7.805701 8.861292 8.518304 5.286006 5.201888 37 H 9.093208 8.517766 9.254895 5.684293 6.805400 38 H 11.009676 9.276722 10.904644 7.065823 8.938822 39 H 9.467860 7.465632 9.520374 5.037445 8.088555 40 H 7.143718 6.519412 7.581025 2.783317 5.628343 41 H 3.371839 5.125050 4.127357 3.185704 4.516308 42 H 3.388287 7.774451 4.645837 6.937067 6.028440 43 H 2.134543 7.864240 3.942677 6.556791 4.534059 44 H 2.799572 5.165050 2.694558 3.631027 2.580168 45 H 4.099088 4.604304 3.798733 2.525947 3.094543 46 H 4.288568 7.319561 6.176969 2.624374 3.062927 47 H 4.442126 8.545727 6.759402 3.894348 2.514833 48 H 3.111808 7.776614 5.647057 3.725727 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866771 10.172362 7.450344 5.536699 42 H 11.070693 12.230970 13.937824 11.672003 9.566245 43 H 9.655711 11.096943 13.091858 11.581518 9.261073 44 H 5.955867 7.009067 8.972989 8.261376 6.070433 45 H 4.829050 5.474457 7.277472 6.600952 4.538234 46 H 5.804399 6.861111 8.438388 6.353530 4.009348 47 H 5.388496 6.968951 8.867617 7.527584 5.133072 48 H 6.710695 8.105500 9.918300 8.070976 5.680777 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484644 5.966338 4.506570 0.000000 45 H 4.552398 7.169163 6.066640 1.778082 0.000000 46 H 3.522802 6.479791 6.126910 4.755450 4.377550 47 H 4.896045 6.910788 6.020249 4.915511 4.848514 48 H 3.518273 5.183748 4.622192 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937916832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1218 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2582 483. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 -0.000002928 -0.000001224 2 9 -0.000001093 -0.000001273 -0.000000272 3 9 0.000000972 0.000002929 0.000000941 4 8 0.000000433 0.000000891 0.000000313 5 7 -0.000002213 0.000000731 0.000000965 6 7 -0.000002023 0.000001506 0.000001218 7 7 -0.000003067 0.000002283 0.000001819 8 7 0.000000622 -0.000000915 -0.000000649 9 7 0.000001266 0.000001239 0.000000120 10 6 -0.000002479 0.000002099 0.000001593 11 6 -0.000002555 0.000001108 0.000001090 12 6 -0.000001202 -0.000000207 0.000000232 13 6 -0.000000139 -0.000000117 0.000000156 14 6 0.000000682 -0.000000965 -0.000000573 15 6 0.000001728 -0.000000941 -0.000000909 16 6 0.000000287 -0.000001582 -0.000000713 17 6 0.000000112 -0.000002638 -0.000001070 18 6 0.000000425 -0.000001485 -0.000000818 19 6 0.000001154 0.000000777 0.000000029 20 6 0.000000562 -0.000000913 -0.000000520 21 6 0.000000206 -0.000001461 -0.000000551 22 6 0.000000240 -0.000000838 -0.000000488 23 6 0.000001004 0.000000159 -0.000000134 24 6 0.000001280 0.000000796 -0.000000268 25 6 0.000001403 0.000000064 -0.000000312 26 6 0.000000085 0.000000406 0.000000022 27 6 0.000000398 0.000001456 0.000000617 28 6 0.000000650 0.000001834 0.000000497 29 6 0.000000057 0.000001234 0.000000455 30 6 -0.000000474 0.000000107 0.000000242 31 6 -0.000000327 -0.000000322 -0.000000109 32 1 -0.000002786 0.000002943 0.000002044 33 1 -0.000002547 0.000000881 0.000001099 34 1 0.000000513 0.000000588 -0.000000005 35 1 0.000000127 -0.000001800 -0.000000745 36 1 0.000000042 -0.000003338 -0.000001360 37 1 -0.000000282 -0.000002270 -0.000000852 38 1 0.000000031 -0.000001303 -0.000000532 39 1 0.000001883 0.000001554 0.000000125 40 1 0.000001543 0.000000569 -0.000000191 41 1 0.000000845 0.000002052 0.000000619 42 1 0.000000150 0.000001513 0.000000584 43 1 -0.000000839 -0.000000449 0.000000053 44 1 -0.000001868 -0.000000953 0.000000197 45 1 -0.000001532 -0.000000569 0.000000157 46 1 0.000002294 -0.000000176 -0.000000725 47 1 0.000002344 -0.000001626 -0.000001335 48 1 0.000001976 -0.000000652 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000045 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 84 DE= 8.64D-12 DEPred=-2.10D-11 R=-4.11D-01 Trust test=-4.11D-01 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00087 0.00119 0.00264 0.00391 0.00525 Eigenvalues --- 0.00738 0.00923 0.00995 0.01438 0.01645 Eigenvalues --- 0.01747 0.01768 0.01885 0.02009 0.02103 Eigenvalues --- 0.02146 0.02155 0.02175 0.02186 0.02198 Eigenvalues --- 0.02208 0.02210 0.02226 0.02234 0.02246 Eigenvalues --- 0.02259 0.02269 0.02283 0.02376 0.02487 Eigenvalues --- 0.02492 0.02763 0.02870 0.03651 0.04550 Eigenvalues --- 0.04895 0.05062 0.05148 0.05455 0.05559 Eigenvalues --- 0.05661 0.06007 0.06735 0.06872 0.07801 Eigenvalues --- 0.08355 0.08537 0.08961 0.09441 0.12717 Eigenvalues --- 0.14342 0.15563 0.15798 0.15929 0.15972 Eigenvalues --- 0.15986 0.15989 0.16000 0.16004 0.16012 Eigenvalues --- 0.16031 0.16046 0.16363 0.17801 0.18017 Eigenvalues --- 0.19085 0.19899 0.21675 0.22021 0.22057 Eigenvalues --- 0.22643 0.23002 0.23057 0.23557 0.23729 Eigenvalues --- 0.24483 0.24581 0.24820 0.24949 0.25074 Eigenvalues --- 0.25223 0.25466 0.25933 0.26036 0.27768 Eigenvalues --- 0.29267 0.30147 0.30329 0.30894 0.32553 Eigenvalues --- 0.33347 0.33951 0.34504 0.34562 0.34671 Eigenvalues --- 0.34716 0.34902 0.35111 0.35421 0.35480 Eigenvalues --- 0.35504 0.35543 0.35555 0.35590 0.35654 Eigenvalues --- 0.35883 0.36016 0.36195 0.37010 0.38693 Eigenvalues --- 0.39104 0.39481 0.41162 0.42478 0.42689 Eigenvalues --- 0.44000 0.44548 0.45705 0.45826 0.46012 Eigenvalues --- 0.46720 0.46997 0.47273 0.47623 0.48055 Eigenvalues --- 0.49222 0.49292 0.50163 0.51543 0.52268 Eigenvalues --- 0.53463 0.54246 0.55869 0.58036 0.61784 Eigenvalues --- 0.64986 0.68422 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.15853672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79960 0.20040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.765610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947329 6.664793 2 9 0 -2.011665 10.803082 2.889789 3 9 0 2.350240 9.529777 -0.057545 4 8 0 1.107029 8.410657 4.441993 5 7 0 1.134241 11.170525 5.057575 6 7 0 2.182630 10.901190 5.861168 7 7 0 2.702060 12.555215 4.412915 8 7 0 -0.483038 7.355938 6.490637 9 7 0 3.712663 4.225213 12.039530 10 6 0 3.095551 11.755674 5.439645 11 6 0 1.462542 12.152712 4.199101 12 6 0 -0.086730 10.392873 5.137874 13 6 0 -0.045007 9.172775 4.182601 14 6 0 -1.330230 8.307877 4.366038 15 6 0 -1.303519 7.079298 3.446881 16 6 0 -1.463217 7.860756 5.798667 17 6 0 -2.194722 7.255860 8.035735 18 6 0 -0.875998 7.013136 7.769631 19 6 0 2.938082 4.698479 11.320622 20 6 0 0.107483 6.424503 8.696822 21 6 0 -0.142988 6.372145 10.074299 22 6 0 0.779606 5.804001 10.938439 23 6 0 1.975778 5.285918 10.427750 24 6 0 2.242417 5.340337 9.055414 25 6 0 1.310192 5.907572 8.199321 26 6 0 0.060979 9.664506 2.744028 27 6 0 1.175185 9.353308 1.965690 28 6 0 1.265676 9.842707 0.671713 29 6 0 0.286420 10.641222 0.103408 30 6 0 -0.830062 10.957729 0.870916 31 6 0 -0.920383 10.467532 2.162852 32 1 0 4.075908 11.808376 5.891429 33 1 0 0.775062 12.536855 3.457831 34 1 0 0.974042 7.975474 5.303709 35 1 0 -2.195510 8.928141 4.118698 36 1 0 -2.751244 7.051320 8.938276 37 1 0 -1.057083 6.792732 10.479317 38 1 0 0.584410 5.766600 12.004078 39 1 0 3.171422 4.937574 8.667999 40 1 0 1.505839 5.947220 7.134057 41 1 0 1.965552 8.736542 2.373455 42 1 0 0.399755 11.002915 -0.911410 43 1 0 -1.629379 11.578530 0.483782 44 1 0 -0.934955 11.038149 4.903619 45 1 0 -0.171352 10.052812 6.171530 46 1 0 -0.415558 6.478914 3.655473 47 1 0 -2.191358 6.465070 3.611104 48 1 0 -1.283059 7.385939 2.398711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828163 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660605 4.226025 4.800401 0.000000 5 N 5.455284 3.838103 5.507736 2.827817 0.000000 6 N 5.987434 5.141092 6.077831 3.061655 1.348118 7 N 7.641812 5.254435 5.409442 4.440983 2.188837 8 N 2.555512 5.213983 7.458669 2.799587 4.384101 9 N 9.343843 12.639386 13.279075 9.057033 10.180045 10 C 7.260261 5.787301 5.977391 4.017296 2.082093 11 C 6.584144 3.950432 5.078074 3.766744 1.345158 12 C 4.072531 2.987897 5.803115 2.416296 1.449815 13 C 4.022201 2.863042 4.882980 1.405451 2.479357 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723245 3.831239 5.624572 2.928055 5.027440 16 C 1.734138 4.173686 7.184937 2.957891 4.272070 17 C 1.716966 6.252764 9.556598 5.014987 5.939363 18 C 2.539540 6.282220 8.832145 4.118086 5.355389 19 C 8.188735 11.525846 12.375366 8.027986 9.185150 20 C 3.984526 7.575247 9.555712 4.800778 6.068202 21 C 4.696681 8.645365 10.901426 6.118901 7.058561 22 C 6.071701 9.877388 11.715800 7.007544 7.969311 23 C 6.755383 10.156754 11.317773 6.807937 8.010965 24 C 6.293535 9.271124 10.030407 5.656821 7.155548 25 C 4.977567 7.949333 9.076228 4.519317 6.131901 26 C 5.240800 2.369273 3.620454 2.355725 2.961838 27 C 6.417439 3.621024 2.346354 2.650530 3.586601 28 C 7.575737 4.072241 1.343883 4.036205 4.584339 29 C 7.801798 3.615427 2.349589 4.946932 5.053982 30 C 6.868862 2.344345 3.607687 4.795048 4.629458 31 C 5.549007 1.353488 4.062822 3.679077 3.618715 32 H 8.065546 6.861414 6.600018 4.739156 3.123391 33 H 6.732162 3.330839 4.886878 4.254913 2.134255 34 H 4.165839 4.768315 5.749159 0.974487 3.208519 35 H 2.834386 2.249316 6.202163 3.358433 4.122744 36 H 2.452841 7.155900 10.634505 6.078703 6.864743 37 H 4.417746 8.636844 11.407311 6.614404 7.304948 38 H 6.771128 10.732009 12.757837 8.028032 8.818085 39 H 7.120637 9.729146 9.894331 5.846636 7.485649 40 H 4.918517 7.346158 8.078791 3.670801 5.633185 41 H 6.582536 4.511701 2.585917 2.263209 3.717506 42 H 8.834255 4.505995 2.589134 5.989905 6.016339 43 H 7.291725 2.556625 4.508636 5.761144 5.359445 44 H 4.094895 2.295664 6.138473 3.359540 2.079134 45 H 3.531299 3.836598 6.740428 2.705962 2.048109 46 H 4.207384 4.672501 5.544719 2.582347 5.136047 47 H 3.481042 4.401243 6.593749 3.918551 5.940807 48 H 4.619206 3.528298 4.881608 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480049 6.441604 0.000000 9 N 9.223982 11.339114 7.628602 0.000000 10 C 1.319563 1.359513 5.767891 10.032306 0.000000 11 C 2.201658 1.320655 5.660872 11.374561 2.088853 12 C 2.435475 3.602588 3.348134 10.005413 3.474940 13 C 3.281368 4.363522 2.969815 10.016476 4.256128 14 C 4.615287 5.856743 2.477467 10.048950 5.712046 15 C 5.708667 6.852996 3.164517 10.350918 6.722456 16 C 4.747668 6.427113 1.301697 8.885678 6.006800 17 C 6.097408 8.073813 2.308073 7.753219 7.414512 18 C 5.302302 7.401667 1.381215 6.860056 6.610121 19 C 8.297589 10.464245 6.488059 1.157923 9.187747 20 C 5.691037 7.916395 2.466482 5.385899 6.925253 21 C 6.608421 8.853017 3.731771 4.830890 7.807082 22 C 7.329973 9.584215 4.877061 3.508247 8.427499 23 C 7.240701 9.463002 5.082481 2.596094 8.245776 24 C 6.413258 8.591771 4.250745 3.508572 7.413378 25 C 5.582503 7.775945 2.869327 4.832122 6.708473 26 C 3.968293 4.256371 4.434244 11.372206 4.565956 27 C 4.311105 4.309578 5.216736 11.585267 4.639776 28 C 5.375094 4.839162 6.565204 12.913995 5.453536 29 C 6.067536 5.298164 7.223701 13.977673 6.132589 30 C 5.829419 5.251057 6.683906 13.809456 6.076219 31 C 4.847090 4.747978 5.348178 12.569027 5.340824 32 H 2.099620 2.152029 6.400566 9.769107 1.080735 33 H 3.229965 2.150778 6.133729 12.302782 3.150000 34 H 3.214228 4.975297 1.978815 8.181430 4.336956 35 H 5.108545 6.101510 3.321216 10.943657 6.142895 36 H 6.973752 8.972752 3.350893 7.706280 8.279878 37 H 6.978716 9.172710 4.068943 5.637100 8.202040 38 H 8.164170 10.401706 5.836392 3.487564 9.233992 39 H 6.664888 8.738106 4.893308 3.488212 7.544170 40 H 5.159468 7.245768 2.520735 5.647925 6.255905 41 H 4.110592 4.391367 4.985264 10.809140 4.448997 42 H 7.004056 6.004888 8.298799 14.987977 6.940451 43 H 6.626196 5.929027 7.431466 14.701837 6.849593 44 H 3.264199 3.971166 4.035038 10.905855 4.128818 45 H 2.521369 4.196575 2.733516 9.136734 3.756068 46 H 5.583207 6.871295 2.968481 9.613210 6.584478 47 H 6.623724 7.853554 3.464637 10.531514 7.699705 48 H 6.029644 6.830784 4.169508 11.308972 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339611 1.550137 0.000000 14 C 4.755018 2.547396 1.559966 0.000000 15 C 5.827218 3.914053 2.551036 1.534591 0.000000 16 C 5.435031 2.956853 2.518806 1.506662 2.483360 17 C 7.216266 4.762570 4.810663 3.914175 4.677926 18 C 6.680771 4.355652 4.268650 3.669758 4.344343 19 C 10.414359 8.933196 8.936973 8.922583 9.255013 20 C 7.407972 5.334021 5.287196 4.936578 5.475542 21 C 8.397061 6.366923 6.524204 6.143358 6.765321 22 C 9.283922 7.446801 7.594075 7.342838 7.879672 23 C 9.285060 7.636604 7.628441 7.536994 7.918493 24 C 8.402407 6.804422 6.607889 6.600026 6.859540 25 C 7.418002 5.607297 5.350903 5.237113 5.548884 26 C 3.205119 2.506558 1.523983 2.531169 3.006519 27 C 3.592682 3.568736 2.536957 3.623769 3.675463 28 C 4.221060 4.698753 3.806972 4.768907 4.683883 29 C 4.521346 5.054381 4.348103 5.121335 5.137512 30 C 4.214360 4.367898 3.843128 4.414495 4.679957 31 C 3.558718 3.090518 2.553833 3.112251 3.643577 32 H 3.132447 4.460836 5.181547 6.618658 7.568238 33 H 1.081515 2.856902 3.537632 4.810545 5.839995 34 H 4.348345 2.645100 1.931029 2.509858 3.072170 35 H 4.877055 2.762446 2.165316 1.092984 2.159909 36 H 8.138795 5.719149 5.868623 4.950109 5.679094 37 H 8.632440 6.514109 6.807168 6.304162 7.042585 38 H 10.122807 8.306479 8.554163 8.274273 8.860760 39 H 8.657340 7.268949 6.957092 7.080302 7.202232 40 H 6.864690 5.126875 4.639010 4.612799 4.771724 41 H 3.905922 3.820642 2.739645 3.875089 3.819100 42 H 5.344986 6.099398 5.431038 6.173130 6.106604 43 H 4.867572 5.044415 4.688193 5.085132 5.397151 44 H 2.736163 1.091211 2.188949 2.810626 4.234434 45 H 3.312048 1.091443 2.178593 2.765429 4.188950 46 H 6.001232 4.198180 2.769848 2.164863 1.091992 47 H 6.785720 4.710426 3.502156 2.169656 1.092018 48 H 5.788079 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608809 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539913 4.939349 3.765104 2.455015 2.421146 25 C 4.155703 3.758865 2.487234 3.722157 1.400441 26 C 3.861024 6.236339 5.758851 10.319744 6.777575 27 C 4.886777 7.252655 6.585551 10.596697 7.417952 28 C 6.136828 8.537854 7.935596 11.944007 8.799313 29 C 6.574816 8.974328 8.560678 12.968169 9.573897 30 C 5.854474 8.179289 7.946962 12.750431 9.092521 31 C 4.506562 6.813921 6.585650 11.490625 7.752118 32 H 6.802515 8.040165 7.144462 9.017839 7.252911 33 H 5.688172 7.593795 7.199242 11.311157 8.077965 34 H 2.489654 4.245336 3.229476 7.127369 3.830098 35 H 2.120816 4.259073 4.328702 9.803648 5.703612 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818102 2.734923 2.724660 4.588576 2.160809 38 H 6.861879 5.068453 4.649429 2.673530 3.405619 39 H 6.185300 5.879600 4.636446 2.673579 3.405806 40 H 3.776265 4.027370 2.685754 4.597609 2.150682 41 H 4.924991 7.180648 6.337448 9.864258 6.984477 42 H 7.639958 10.041072 9.638794 13.993271 10.647318 43 H 6.488256 8.719924 8.630990 13.624754 9.850619 44 H 3.343052 5.069800 4.941480 9.816810 6.063067 45 H 2.571586 3.923293 3.505722 8.052988 4.429387 46 H 2.756875 4.791218 4.174170 8.554026 5.068701 47 H 2.695100 4.494744 4.395895 9.427018 5.581293 48 H 3.437675 5.711750 5.399209 10.229417 6.521056 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038290 9.086710 9.048650 7.955545 6.740572 27 C 8.739248 9.657344 9.422901 8.216271 7.123867 28 C 10.121154 11.043237 10.791146 9.566180 8.494243 29 C 10.854865 11.876020 11.752670 10.586016 9.433948 30 C 10.305432 11.423965 11.461905 10.391402 9.153704 31 C 8.942456 10.082133 10.175726 9.154170 7.887183 32 H 8.052831 8.508257 8.217737 7.430210 6.913396 33 H 9.089780 10.064335 10.129046 9.234497 8.167955 34 H 5.155284 6.041795 5.873073 4.756891 3.574044 35 H 6.798172 8.069723 8.394615 7.545773 6.169706 36 H 2.924863 4.245393 5.261170 5.279946 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327023 9.130456 8.762339 7.500630 6.509477 42 H 11.934169 12.945730 12.796267 11.610244 10.478399 43 H 11.013347 12.183934 12.307584 11.286219 10.016506 44 H 7.009617 8.170378 8.489791 7.732926 6.498089 45 H 5.364673 6.456016 6.741576 6.029136 4.846641 46 H 6.425498 7.411176 7.280486 6.125402 4.893997 47 H 6.780659 7.934323 8.076019 7.110829 5.798568 48 H 7.825739 8.926594 8.916030 7.805458 6.523619 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382241 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533712 5.463788 6.245534 7.015958 7.070905 33 H 3.044637 3.538581 3.906609 3.883858 3.429605 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742935 4.022163 4.969703 5.021671 4.065928 36 H 7.287390 8.326641 9.605392 10.008482 9.166967 37 H 8.326574 9.166320 10.530274 11.147887 10.474737 38 H 10.060625 10.676269 12.062391 12.863775 12.365107 39 H 8.192202 8.270708 9.572502 10.686770 10.632434 40 H 5.931120 6.198611 7.549463 8.541116 8.353955 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034869 45 H 3.457243 4.471192 5.688338 6.113746 5.417498 46 H 3.347509 3.694316 4.800466 5.516770 5.290119 47 H 4.007647 4.731059 5.656813 5.990289 5.435600 48 H 2.667873 3.178209 3.938818 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376760 0.000000 33 H 2.972138 4.165173 0.000000 34 H 4.434431 4.965694 4.924738 0.000000 35 H 2.796606 7.125238 4.720578 3.515378 0.000000 36 H 7.805698 8.861313 8.518286 5.286010 5.201887 37 H 9.093208 8.517805 9.254889 5.684300 6.805399 38 H 11.009672 9.276750 10.904634 7.065825 8.938820 39 H 9.467852 7.465611 9.520370 5.037436 8.088555 40 H 7.143713 6.519396 7.581026 2.783306 5.628344 41 H 3.371838 5.125028 4.127410 3.185703 4.516306 42 H 3.388287 7.774412 4.645868 6.937067 6.028439 43 H 2.134542 7.864209 3.942676 6.556791 4.534058 44 H 2.799575 5.165052 2.694546 3.631022 2.580162 45 H 4.099090 4.604311 3.798727 2.525940 3.094547 46 H 4.288570 7.319558 6.176996 2.624379 3.062927 47 H 4.442129 8.545725 6.759416 3.894354 2.514834 48 H 3.111812 7.776603 5.647081 3.725731 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304746 0.000000 38 H 4.709164 2.464212 0.000000 39 H 6.294357 4.960114 4.302248 0.000000 40 H 4.753630 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866777 10.172365 7.450340 5.536694 42 H 11.070692 12.230972 13.937823 11.671999 9.566243 43 H 9.655707 11.096941 13.091853 11.581511 9.261069 44 H 5.955852 7.009058 8.972971 8.261350 6.070410 45 H 4.829046 5.474456 7.277459 6.600921 4.538206 46 H 5.804403 6.861114 8.438397 6.353548 4.009366 47 H 5.388499 6.968952 8.867624 7.527605 5.133091 48 H 6.710697 8.105502 9.918305 8.070989 5.680790 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966344 4.506573 0.000000 45 H 4.552395 7.169163 6.066641 1.778082 0.000000 46 H 3.522803 6.479794 6.126914 4.755446 4.377549 47 H 4.896045 6.910791 6.020252 4.915506 4.848515 48 H 3.518272 5.183751 4.622197 4.442339 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939490516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2258 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000025 -0.000003014 -0.000001201 2 9 -0.000001011 -0.000001324 -0.000000292 3 9 0.000000995 0.000002933 0.000000988 4 8 0.000000235 0.000001026 0.000000238 5 7 -0.000001950 0.000000404 0.000000917 6 7 -0.000002380 0.000001965 0.000001226 7 7 -0.000002841 0.000002303 0.000001721 8 7 0.000001025 -0.000000940 -0.000000458 9 7 0.000001399 0.000001129 0.000000247 10 6 -0.000002432 0.000001899 0.000001738 11 6 -0.000002580 0.000001071 0.000001054 12 6 -0.000001305 0.000000090 0.000000373 13 6 0.000000177 -0.000000237 -0.000000000 14 6 0.000000321 -0.000001271 -0.000000670 15 6 0.000001908 -0.000000809 -0.000000936 16 6 0.000000308 -0.000001343 -0.000000736 17 6 0.000000167 -0.000002658 -0.000001075 18 6 0.000000357 -0.000001384 -0.000000953 19 6 0.000000816 0.000000996 -0.000000307 20 6 0.000000547 -0.000000968 -0.000000498 21 6 0.000000150 -0.000001225 -0.000000560 22 6 0.000000517 -0.000001074 -0.000000407 23 6 0.000001006 0.000000148 -0.000000093 24 6 0.000001505 0.000000711 -0.000000053 25 6 0.000001228 -0.000000008 -0.000000337 26 6 -0.000000010 0.000000438 0.000000257 27 6 0.000000470 0.000001546 0.000000484 28 6 0.000000690 0.000001837 0.000000421 29 6 0.000000004 0.000001169 0.000000586 30 6 -0.000000494 0.000000102 0.000000154 31 6 -0.000000449 -0.000000238 -0.000000054 32 1 -0.000002813 0.000002987 0.000002045 33 1 -0.000002663 0.000000766 0.000000996 34 1 0.000000474 0.000000456 0.000000076 35 1 0.000000153 -0.000001817 -0.000000765 36 1 0.000000036 -0.000003372 -0.000001350 37 1 -0.000000323 -0.000002261 -0.000000896 38 1 -0.000000007 -0.000001298 -0.000000568 39 1 0.000001801 0.000001591 0.000000104 40 1 0.000001519 0.000000618 -0.000000235 41 1 0.000000894 0.000002016 0.000000603 42 1 0.000000123 0.000001514 0.000000567 43 1 -0.000000790 -0.000000475 0.000000025 44 1 -0.000001838 -0.000000937 0.000000207 45 1 -0.000001545 -0.000000655 0.000000189 46 1 0.000002311 -0.000000225 -0.000000683 47 1 0.000002329 -0.000001588 -0.000001299 48 1 0.000001944 -0.000000588 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000101 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 85 DE= 5.00D-12 DEPred=-2.77D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00086 0.00215 0.00272 0.00399 0.00589 Eigenvalues --- 0.00777 0.00943 0.01020 0.01455 0.01653 Eigenvalues --- 0.01752 0.01816 0.01922 0.02013 0.02103 Eigenvalues --- 0.02144 0.02152 0.02173 0.02190 0.02198 Eigenvalues --- 0.02207 0.02210 0.02225 0.02234 0.02247 Eigenvalues --- 0.02261 0.02269 0.02290 0.02374 0.02483 Eigenvalues --- 0.02532 0.02895 0.02975 0.03623 0.04548 Eigenvalues --- 0.04895 0.05012 0.05226 0.05529 0.05557 Eigenvalues --- 0.05662 0.06005 0.06700 0.06925 0.07564 Eigenvalues --- 0.08158 0.08479 0.08973 0.09429 0.12709 Eigenvalues --- 0.13921 0.15491 0.15795 0.15916 0.15971 Eigenvalues --- 0.15984 0.15990 0.15999 0.16004 0.16012 Eigenvalues --- 0.16030 0.16052 0.16372 0.17697 0.17988 Eigenvalues --- 0.19095 0.19900 0.21347 0.21989 0.22040 Eigenvalues --- 0.22604 0.22953 0.23065 0.23565 0.23733 Eigenvalues --- 0.24522 0.24583 0.24804 0.24948 0.25070 Eigenvalues --- 0.25240 0.25437 0.25912 0.26100 0.27847 Eigenvalues --- 0.29294 0.30196 0.30403 0.30967 0.32456 Eigenvalues --- 0.33337 0.33951 0.34518 0.34561 0.34662 Eigenvalues --- 0.34691 0.34943 0.35062 0.35430 0.35481 Eigenvalues --- 0.35502 0.35534 0.35558 0.35588 0.35654 Eigenvalues --- 0.35886 0.36011 0.36168 0.36728 0.38241 Eigenvalues --- 0.39215 0.39473 0.41225 0.42497 0.42648 Eigenvalues --- 0.43795 0.44696 0.45600 0.45820 0.46164 Eigenvalues --- 0.46616 0.47013 0.47285 0.47646 0.48030 Eigenvalues --- 0.49313 0.49456 0.50099 0.51219 0.52161 Eigenvalues --- 0.53470 0.54277 0.55917 0.57755 0.62127 Eigenvalues --- 0.64913 0.68333 1.29895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.98157676D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.56667659D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00012229 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 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65591 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00001 0.00001 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00626 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00001 0.00001 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00001 -0.00001 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00001 0.00001 2.13702 A41 2.15807 -0.00000 0.00000 -0.00001 -0.00001 2.15806 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24747 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08793 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00001 0.00001 -3.11257 D5 1.23655 0.00000 0.00000 0.00006 0.00006 1.23661 D6 -0.88329 0.00000 0.00000 0.00006 0.00006 -0.88323 D7 -2.98146 0.00000 0.00000 0.00006 0.00006 -2.98140 D8 0.00623 -0.00000 0.00000 -0.00001 -0.00001 0.00622 D9 3.08470 -0.00000 0.00000 -0.00002 -0.00002 3.08468 D10 -0.00747 0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14037 D12 -3.07918 0.00000 0.00000 0.00001 0.00001 -3.07917 D13 0.07110 -0.00000 0.00000 0.00002 0.00002 0.07112 D14 -1.57215 -0.00000 0.00000 -0.00004 -0.00004 -1.57219 D15 2.57285 -0.00000 0.00000 -0.00004 -0.00004 2.57281 D16 0.52020 -0.00000 0.00000 -0.00004 -0.00004 0.52016 D17 1.49268 -0.00000 0.00000 -0.00005 -0.00005 1.49263 D18 -0.64551 -0.00000 0.00000 -0.00006 -0.00006 -0.64557 D19 -2.69816 -0.00000 0.00000 -0.00006 -0.00006 -2.69822 D20 -0.00319 0.00000 0.00000 0.00001 0.00001 -0.00317 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00109 -0.00000 0.00000 -0.00001 -0.00001 -0.00110 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00001 0.00001 0.00508 D25 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12766 0.00000 0.00000 -0.00001 -0.00001 -3.12767 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00002 -0.00002 3.14119 D30 0.94786 -0.00000 0.00000 -0.00001 -0.00001 0.94784 D31 3.07489 -0.00000 0.00000 -0.00001 -0.00001 3.07488 D32 -1.09268 -0.00000 0.00000 -0.00001 -0.00001 -1.09269 D33 3.06851 -0.00000 0.00000 -0.00000 -0.00000 3.06851 D34 -1.08764 -0.00000 0.00000 -0.00000 -0.00000 -1.08764 D35 1.02797 -0.00000 0.00000 -0.00000 -0.00000 1.02797 D36 -1.10952 -0.00000 0.00000 -0.00001 -0.00001 -1.10953 D37 1.01751 -0.00000 0.00000 -0.00000 -0.00000 1.01750 D38 3.13312 -0.00000 0.00000 -0.00001 -0.00001 3.13312 D39 -1.00977 -0.00000 0.00000 0.00001 0.00001 -1.00976 D40 1.11330 -0.00000 0.00000 0.00000 0.00000 1.11330 D41 -3.10512 -0.00000 0.00000 0.00000 0.00000 -3.10512 D42 -3.12546 -0.00000 0.00000 0.00001 0.00001 -3.12545 D43 -1.00239 -0.00000 0.00000 0.00000 0.00000 -1.00238 D44 1.06238 -0.00000 0.00000 0.00001 0.00001 1.06238 D45 1.05334 -0.00000 0.00000 0.00001 0.00001 1.05334 D46 -3.10678 -0.00000 0.00000 0.00000 0.00000 -3.10678 D47 -1.04202 -0.00000 0.00000 0.00000 0.00000 -1.04201 D48 -0.02092 -0.00000 0.00000 0.00001 0.00001 -0.02091 D49 -3.13086 -0.00000 0.00000 0.00000 0.00000 -3.13086 D50 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04807 D51 -1.06188 -0.00000 0.00000 -0.00000 -0.00000 -1.06189 D52 -2.12303 -0.00000 0.00000 0.00000 0.00000 -2.12303 D53 1.05021 -0.00000 0.00000 -0.00000 -0.00000 1.05020 D54 1.01284 -0.00000 0.00000 -0.00001 -0.00001 1.01284 D55 3.10673 -0.00000 0.00000 -0.00001 -0.00001 3.10672 D56 -1.08296 -0.00000 0.00000 -0.00001 -0.00001 -1.08297 D57 -1.11989 0.00000 0.00000 0.00000 0.00000 -1.11989 D58 0.97399 0.00000 0.00000 -0.00000 -0.00000 0.97399 D59 3.06749 0.00000 0.00000 0.00000 0.00000 3.06749 D60 3.09460 -0.00000 0.00000 -0.00001 -0.00001 3.09459 D61 -1.09471 -0.00000 0.00000 -0.00001 -0.00001 -1.09471 D62 0.99879 -0.00000 0.00000 -0.00001 -0.00001 0.99878 D63 2.35112 0.00000 0.00000 -0.00011 -0.00011 2.35101 D64 -0.81283 -0.00000 0.00000 -0.00010 -0.00010 -0.81293 D65 -1.79293 -0.00000 0.00000 -0.00012 -0.00012 -1.79304 D66 1.32631 -0.00000 0.00000 -0.00010 -0.00010 1.32621 D67 0.28811 -0.00000 0.00000 -0.00011 -0.00011 0.28800 D68 -2.87584 -0.00000 0.00000 -0.00010 -0.00010 -2.87594 D69 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.14015 0.00000 0.00000 0.00002 0.00002 -3.14014 D71 3.10499 -0.00000 0.00000 -0.00001 -0.00001 3.10498 D72 -0.02260 0.00000 0.00000 0.00000 0.00000 -0.02260 D73 2.86148 0.00000 0.00000 -0.00006 -0.00006 2.86142 D74 -0.28128 -0.00000 0.00000 -0.00007 -0.00007 -0.28135 D75 -0.29478 -0.00000 0.00000 -0.00008 -0.00008 -0.29486 D76 2.84565 -0.00000 0.00000 -0.00008 -0.00008 2.84557 D77 3.12908 -0.00000 0.00000 -0.00001 -0.00001 3.12907 D78 -0.03085 -0.00000 0.00000 -0.00001 -0.00001 -0.03086 D79 -0.01135 -0.00000 0.00000 -0.00001 -0.00001 -0.01136 D80 3.11190 0.00000 0.00000 -0.00000 -0.00000 3.11190 D81 -3.13251 0.00000 0.00000 0.00001 0.00001 -3.13250 D82 0.00124 0.00000 0.00000 0.00001 0.00001 0.00125 D83 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D84 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D85 0.00694 0.00000 0.00000 0.00001 0.00001 0.00695 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01586 -0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 0.00000 0.00000 0.00000 0.00000 0.00631 D92 -3.13146 -0.00000 0.00000 0.00000 0.00000 -3.13146 D93 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14110 D94 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D95 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D96 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000676 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-9.657740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947470 6.664851 2 9 0 -2.011700 10.803019 2.889722 3 9 0 2.350302 9.529785 -0.057500 4 8 0 1.107054 8.410749 4.442048 5 7 0 1.134164 11.170616 5.057573 6 7 0 2.182526 10.901355 5.861226 7 7 0 2.701980 12.555301 4.412894 8 7 0 -0.483023 7.355932 6.490641 9 7 0 3.712606 4.224965 12.039445 10 6 0 3.095449 11.755825 5.439684 11 6 0 1.462480 12.152758 4.199052 12 6 0 -0.086787 10.392933 5.137862 13 6 0 -0.045004 9.172815 4.182616 14 6 0 -1.330201 8.307874 4.366048 15 6 0 -1.303419 7.079271 3.446925 16 6 0 -1.463194 7.860789 5.798687 17 6 0 -2.194671 7.255990 8.035789 18 6 0 -0.875969 7.013183 7.769652 19 6 0 2.938039 4.698288 11.320558 20 6 0 0.107496 6.424498 8.696826 21 6 0 -0.142903 6.372250 10.074320 22 6 0 0.779672 5.804044 10.938439 23 6 0 1.975755 5.285794 10.427710 24 6 0 2.242326 5.340107 9.055356 25 6 0 1.310119 5.907401 8.199284 26 6 0 0.060989 9.664513 2.744032 27 6 0 1.175218 9.353333 1.965721 28 6 0 1.265715 9.842697 0.671730 29 6 0 0.286439 10.641161 0.103386 30 6 0 -0.830067 10.957650 0.870866 31 6 0 -0.920392 10.467487 2.162815 32 1 0 4.075786 11.808576 5.891507 33 1 0 0.775021 12.536841 3.457731 34 1 0 0.974050 7.975534 5.303745 35 1 0 -2.195499 8.928097 4.118673 36 1 0 -2.751179 7.051491 8.938349 37 1 0 -1.056927 6.792969 10.479363 38 1 0 0.584531 5.766723 12.004091 39 1 0 3.171263 4.937216 8.667912 40 1 0 1.505708 5.946970 7.134006 41 1 0 1.965599 8.736606 2.373517 42 1 0 0.399779 11.002829 -0.911440 43 1 0 -1.629401 11.578411 0.483701 44 1 0 -0.935028 11.038178 4.903580 45 1 0 -0.171420 10.052889 6.171523 46 1 0 -0.415435 6.478933 3.655549 47 1 0 -2.191233 6.465008 3.611150 48 1 0 -1.282954 7.385885 2.398746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828122 0.000000 3 F 8.713501 5.416115 0.000000 4 O 4.660577 4.226026 4.800400 0.000000 5 N 5.455174 3.838121 5.507748 2.827803 0.000000 6 N 5.987310 5.141113 6.077884 3.061670 1.348118 7 N 7.641703 5.254458 5.409422 4.440940 2.188837 8 N 2.555514 5.214008 7.458654 2.799592 4.384152 9 N 9.343836 12.639458 13.279046 9.057048 10.180224 10 C 7.260140 5.787324 5.977419 4.017279 2.082094 11 C 6.584045 3.950452 5.078035 3.766696 1.345159 12 C 4.072431 2.987907 5.803121 2.416292 1.449813 13 C 4.022160 2.863046 4.882981 1.405449 2.479355 14 C 2.842619 2.978209 5.882767 2.440608 3.840130 15 C 3.723317 3.831245 5.624562 2.928052 5.027435 16 C 1.734137 4.173685 7.184930 2.957887 4.272057 17 C 1.716967 6.252751 9.556582 5.014961 5.939294 18 C 2.539538 6.282233 8.832125 4.118072 5.355395 19 C 8.188729 11.525912 12.375339 8.027999 9.185313 20 C 3.984524 7.575281 9.555689 4.800775 6.068264 21 C 4.696685 8.645377 10.901370 6.118852 7.058538 22 C 6.071702 9.877416 11.715746 7.007509 7.969338 23 C 6.755377 10.156812 11.317746 6.807946 8.011103 24 C 6.293526 9.271201 10.030414 5.656880 7.155775 25 C 4.977557 7.949403 9.076240 4.519381 6.132107 26 C 5.240772 2.369275 3.620453 2.355724 2.961845 27 C 6.417421 3.621025 2.346354 2.650530 3.586608 28 C 7.575724 4.072243 1.343882 4.036205 4.584354 29 C 7.801780 3.615427 2.349589 4.946932 5.054001 30 C 6.868838 2.344344 3.607688 4.795048 4.629479 31 C 5.548977 1.353488 4.062822 3.679078 3.618732 32 H 8.065419 6.861439 6.600066 4.739149 3.123392 33 H 6.732079 3.330855 4.886793 4.254851 2.134256 34 H 4.165802 4.768321 5.749149 0.974487 3.208549 35 H 2.834385 2.249318 6.202157 3.358434 4.122752 36 H 2.452845 7.155884 10.634489 6.078673 6.864656 37 H 4.417755 8.636825 11.407228 6.614317 7.304825 38 H 6.771134 10.732027 12.757764 8.027975 8.818064 39 H 7.120625 9.729246 9.894366 5.846736 7.485960 40 H 4.918498 7.346245 8.078840 3.670936 5.633479 41 H 6.582519 4.511701 2.585918 2.263207 3.717506 42 H 8.834241 4.505995 2.589133 5.989904 6.016360 43 H 7.291700 2.556623 4.508636 5.761144 5.359468 44 H 4.094789 2.295679 6.138481 3.359537 2.079137 45 H 3.531173 3.836605 6.740433 2.705956 2.048108 46 H 4.207456 4.672502 5.544704 2.582338 5.136032 47 H 3.481155 4.401253 6.593738 3.918545 5.940804 48 H 4.619269 3.528305 4.881598 3.307200 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480105 6.441639 0.000000 9 N 9.224192 11.339318 7.628596 0.000000 10 C 1.319563 1.359513 5.767931 10.032526 0.000000 11 C 2.201658 1.320655 5.660910 11.374741 2.088854 12 C 2.435474 3.602587 3.348193 10.005552 3.474939 13 C 3.281383 4.363504 2.969832 10.016517 4.256127 14 C 4.615295 5.856732 2.477459 10.048934 5.712044 15 C 5.708677 6.852972 3.164459 10.350796 6.722447 16 C 4.747655 6.427094 1.301698 8.885673 6.006781 17 C 6.097316 8.073738 2.308075 7.753212 7.414422 18 C 5.302298 7.401663 1.381214 6.860052 6.610111 19 C 8.297780 10.464425 6.488053 1.157923 9.187943 20 C 5.691100 7.916448 2.466482 5.385895 6.925307 21 C 6.608371 8.852978 3.731764 4.830891 7.807026 22 C 7.329984 9.584231 4.877055 3.508248 8.427505 23 C 7.240860 9.463146 5.082477 2.596093 8.245934 24 C 6.413542 8.592016 4.250745 3.508569 7.413659 25 C 5.582758 7.776156 2.869331 4.832119 6.708716 26 C 3.968324 4.256358 4.434251 11.372234 4.565969 27 C 4.311149 4.309554 5.216731 11.585267 4.639793 28 C 5.375144 4.839151 6.565197 12.913990 5.453565 29 C 6.067583 5.298172 7.223699 13.977685 6.132625 30 C 5.829458 5.251077 6.683913 13.809493 6.076254 31 C 4.847122 4.747989 5.348191 12.569072 5.340849 32 H 2.099619 2.152031 6.400605 9.769350 1.080735 33 H 3.229964 2.150778 6.133762 12.302946 3.150001 34 H 3.214285 4.975302 1.978810 8.181449 4.336983 35 H 5.108556 6.101514 3.321221 10.943664 6.142903 36 H 6.973635 8.972659 3.350894 7.706268 8.279763 37 H 6.978544 9.172562 4.068931 5.637104 8.201861 38 H 8.164118 10.401665 5.836384 3.487567 9.233931 39 H 6.665286 8.738456 4.893312 3.488207 7.544577 40 H 5.159843 7.246071 2.520742 5.647923 6.256261 41 H 4.110634 4.391327 4.985250 10.809121 4.449003 42 H 7.004105 6.004900 8.298795 14.987984 6.940491 43 H 6.626233 5.929058 7.431476 14.701885 6.849631 44 H 3.264192 3.971179 4.035097 10.906005 4.128822 45 H 2.521357 4.196578 2.733589 9.136896 3.756064 46 H 5.583210 6.871251 2.968407 9.613053 6.584454 47 H 6.623729 7.853533 3.464563 10.531347 7.699694 48 H 6.029664 6.830765 4.169459 11.308851 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339587 1.550139 0.000000 14 C 4.755006 2.547400 1.559968 0.000000 15 C 5.827192 3.914054 2.551034 1.534591 0.000000 16 C 5.435016 2.956846 2.518801 1.506661 2.483361 17 C 7.216207 4.762518 4.810637 3.914176 4.677952 18 C 6.680775 4.355668 4.268646 3.669751 4.344313 19 C 10.414521 8.933325 8.937011 8.922567 9.254899 20 C 7.408030 5.334084 5.287210 4.936569 5.475479 21 C 8.397041 6.366919 6.524180 6.143345 6.765282 22 C 9.283951 7.446836 7.594067 7.342824 7.879611 23 C 9.285194 7.636717 7.628473 7.536980 7.918391 24 C 8.402622 6.804600 6.607959 6.600015 6.859409 25 C 7.418191 5.607464 5.350973 5.237104 5.548764 26 C 3.205093 2.506563 1.523984 2.531169 3.006518 27 C 3.592641 3.568740 2.536958 3.623766 3.675455 28 C 4.221030 4.698761 3.806974 4.768905 4.683875 29 C 4.521335 5.054390 4.348104 5.121332 5.137505 30 C 4.214365 4.367908 3.843130 4.414493 4.679954 31 C 3.558719 3.090527 2.553835 3.112251 3.643577 32 H 3.132448 4.460834 5.181550 6.618658 7.568234 33 H 1.081515 2.856902 3.537594 4.810526 5.839957 34 H 4.348346 2.645130 1.931032 2.509840 3.072122 35 H 4.877060 2.762455 2.165318 1.092983 2.159910 36 H 8.138721 5.719084 5.868594 4.950113 5.679130 37 H 8.632326 6.514027 6.807105 6.304145 7.042579 38 H 10.122789 8.306479 8.554136 8.274258 8.860713 39 H 8.657638 7.269182 6.957195 7.080293 7.202076 40 H 6.864956 5.127107 4.639125 4.612790 4.771569 41 H 3.905867 3.820643 2.739643 3.875085 3.819089 42 H 5.344978 6.099407 5.431039 6.173126 6.106597 43 H 4.867590 5.044425 4.688195 5.085130 5.397149 44 H 2.736183 1.091211 2.188952 2.810634 4.234442 45 H 3.312057 1.091443 2.178592 2.765427 4.188945 46 H 6.001187 4.198174 2.769841 2.164863 1.091992 47 H 6.785701 4.710429 3.502154 2.169655 1.092017 48 H 5.788055 4.239801 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224404 1.367025 0.000000 19 C 7.737140 6.608802 5.702134 0.000000 20 C 3.595721 2.535414 1.474247 4.227972 0.000000 21 C 4.715925 3.024294 2.501934 3.721218 1.401042 22 C 5.973082 4.402300 3.774173 2.455047 2.421077 23 C 6.315443 5.195711 4.263974 1.438170 2.789803 24 C 5.539910 4.939338 3.765100 2.455013 2.421145 25 C 4.155702 3.758853 2.487232 3.722154 1.400442 26 C 3.861020 6.236320 5.758846 10.319769 6.777582 27 C 4.886772 7.252636 6.585537 10.596696 7.417943 28 C 6.136823 8.537840 7.935582 11.944001 8.799302 29 C 6.574810 8.974314 8.560669 12.968179 9.573895 30 C 5.854470 8.179276 7.946960 12.750463 9.092532 31 C 4.506559 6.813907 6.585652 11.490666 7.752136 32 H 6.802495 8.040063 7.144446 9.018052 7.252960 33 H 5.688158 7.593752 7.199252 11.311304 8.078021 34 H 2.489637 4.245303 3.229456 7.127386 3.830094 35 H 2.120817 4.259078 4.328707 9.803655 5.703620 36 H 3.488746 1.079877 2.209917 6.601492 2.936576 37 H 4.818094 2.734942 2.724660 4.588578 2.160808 38 H 6.861875 5.068461 4.649430 2.673531 3.405618 39 H 6.185299 5.879587 4.636443 2.673577 3.405806 40 H 3.776262 4.027350 2.685748 4.597608 2.150682 41 H 4.924984 7.180627 6.337426 9.864238 6.984455 42 H 7.639953 10.041060 9.638784 13.993276 10.647314 43 H 6.488252 8.719913 8.630993 13.624796 9.850636 44 H 3.343049 5.069752 4.941502 9.816948 6.063135 45 H 2.571573 3.923223 3.505741 8.053140 4.429466 46 H 2.756876 4.791242 4.174130 8.553879 5.068618 47 H 2.695100 4.494786 4.395857 9.426861 5.581209 48 H 3.437676 5.711773 5.399183 10.229306 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791581 2.429114 1.399059 0.000000 25 C 2.417254 2.791958 2.407353 1.386972 0.000000 26 C 8.038264 9.086696 9.048670 7.955598 6.740623 27 C 8.739203 9.657308 9.422898 8.216302 7.123900 28 C 10.121112 11.043201 10.791139 9.566205 8.494269 29 C 10.854835 11.875999 11.752677 10.586048 9.433979 30 C 10.305418 11.423964 11.461931 10.391451 9.153749 31 C 8.942447 10.082138 10.175761 9.154230 7.887238 32 H 8.052758 8.508249 8.217905 7.430519 6.913655 33 H 9.089775 10.064371 10.129168 9.234682 8.168116 34 H 5.155238 6.041765 5.873085 4.756951 3.574110 35 H 6.798179 8.069732 8.394622 7.545780 6.169712 36 H 2.924876 4.245397 5.261159 5.279926 4.283609 37 H 1.084667 2.135842 3.386946 3.876038 3.403807 38 H 2.149381 1.084014 2.156797 3.409593 3.875929 39 H 3.875694 3.409749 2.155838 1.084140 2.150518 40 H 3.397680 3.875728 3.392136 2.145338 1.083807 41 H 8.326964 9.130402 8.762319 7.500650 6.509502 42 H 11.934139 12.945707 12.796269 11.610272 10.478425 43 H 11.013344 12.183944 12.307619 11.286273 10.016554 44 H 7.009629 8.170428 8.489911 7.733100 6.498248 45 H 5.364675 6.456064 6.741713 6.029343 4.846839 46 H 6.425439 7.411089 7.280353 6.125237 4.893844 47 H 6.780621 7.934250 8.075879 7.110641 5.798393 48 H 7.825701 8.926534 8.915931 7.805335 6.523510 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386391 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382243 1.391322 0.000000 31 C 1.394879 2.381548 2.718964 2.393293 1.384757 32 H 5.533733 5.463819 6.245579 7.016006 7.070948 33 H 3.044581 3.538500 3.906533 3.883805 3.429581 34 H 3.199760 3.616795 5.002693 5.884056 5.638996 35 H 2.742934 4.022159 4.969700 5.021666 4.065924 36 H 7.287369 8.326621 9.605377 10.008467 9.166953 37 H 8.326515 9.166245 10.530204 11.147830 10.474696 38 H 10.060595 10.676214 12.062338 12.863739 12.365092 39 H 8.192283 8.270771 9.572554 10.686828 10.632507 40 H 5.931207 6.198686 7.549523 8.541174 8.354022 41 H 2.150775 1.082290 2.146941 3.405936 3.873855 42 H 3.907472 3.405906 2.145268 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746389 3.990346 4.917418 4.969050 4.034883 45 H 3.457245 4.471195 5.688344 6.113753 5.417506 46 H 3.347502 3.694303 4.800454 5.516760 5.290113 47 H 4.007647 4.731052 5.656807 5.990285 5.435601 48 H 2.667874 3.178203 3.938811 4.281179 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376791 0.000000 33 H 2.972114 4.165175 0.000000 34 H 4.434432 4.965727 4.924724 0.000000 35 H 2.796605 7.125245 4.720579 3.515368 0.000000 36 H 7.805682 8.861183 8.518235 5.285975 5.201895 37 H 9.093168 8.517598 9.254805 5.684219 6.805402 38 H 11.009663 9.276666 10.904634 7.065777 8.938829 39 H 9.467937 7.466068 9.520622 5.037533 8.088563 40 H 7.143793 6.519780 7.581246 2.783448 5.628346 41 H 3.371838 5.125051 4.127322 3.185693 4.516301 42 H 3.388286 7.774467 4.645821 6.937062 6.028434 43 H 2.134542 7.864254 3.942676 6.556791 4.534054 44 H 2.799588 5.165053 2.694576 3.631047 2.580176 45 H 4.099096 4.604303 3.798741 2.525974 3.094551 46 H 4.288566 7.319541 6.176939 2.624315 3.062926 47 H 4.442133 8.545717 6.759390 3.894301 2.514837 48 H 3.111814 7.776611 5.647040 3.725691 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304789 0.000000 38 H 4.709179 2.464216 0.000000 39 H 6.294333 4.960118 4.302250 0.000000 40 H 4.753599 4.298165 4.959716 2.479223 0.000000 41 H 8.257398 8.866687 10.172291 7.450396 5.536770 42 H 11.070679 12.230916 13.937786 11.672051 9.566294 43 H 9.655695 11.096911 13.091852 11.581587 9.261133 44 H 5.955790 7.008996 8.972990 8.261572 6.070617 45 H 4.828962 5.474367 7.277467 6.601182 4.538469 46 H 5.804438 6.861091 8.438324 6.353352 4.009169 47 H 5.388558 6.968972 8.867577 7.527374 5.132860 48 H 6.710731 8.105493 9.918257 8.070841 5.680651 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528890 0.000000 44 H 4.484651 5.966356 4.506587 0.000000 45 H 4.552395 7.169171 6.066650 1.778081 0.000000 46 H 3.522785 6.479784 6.126909 4.755447 4.377537 47 H 4.896033 6.910787 6.020256 4.915517 4.848509 48 H 3.518264 5.183744 4.622196 4.442352 4.752080 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359061 0.0722494 0.0650734 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929699841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000073 0.000057 -0.000060 Rot= 1.000000 -0.000002 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2539. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2768 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2078 976. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 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 -0.000000034 -0.000002989 -0.000001444 2 9 -0.000000541 -0.000001452 -0.000000181 3 9 0.000001702 0.000002735 0.000000435 4 8 0.000001011 0.000000161 0.000000183 5 7 -0.000000924 0.000001845 0.000000650 6 7 -0.000001700 -0.000000084 0.000000445 7 7 -0.000001997 0.000001539 0.000000859 8 7 -0.000000343 -0.000000715 -0.000000113 9 7 0.000001110 0.000001442 0.000000081 10 6 -0.000003872 0.000003547 0.000002712 11 6 -0.000003239 0.000001238 0.000002030 12 6 -0.000002400 -0.000001535 0.000000266 13 6 -0.000000791 0.000001273 -0.000000638 14 6 0.000000636 -0.000001213 -0.000000734 15 6 0.000002130 -0.000000682 -0.000000594 16 6 0.000001257 -0.000001886 -0.000000971 17 6 0.000000326 -0.000002689 -0.000001398 18 6 0.000000711 -0.000001830 -0.000000327 19 6 0.000001702 0.000000305 0.000000424 20 6 0.000000983 -0.000000935 -0.000000863 21 6 0.000000244 -0.000001712 -0.000001174 22 6 0.000000701 -0.000000944 -0.000000543 23 6 0.000000568 0.000000463 -0.000000564 24 6 0.000001521 0.000000529 0.000000559 25 6 0.000000365 0.000000802 -0.000000066 26 6 -0.000000435 0.000000463 0.000000372 27 6 0.000000906 0.000001536 0.000000067 28 6 -0.000000538 0.000002022 0.000001831 29 6 0.000000380 0.000001161 0.000000041 30 6 -0.000000229 0.000000083 0.000000013 31 6 -0.000000750 -0.000000306 0.000000784 32 1 -0.000002818 0.000002969 0.000001869 33 1 -0.000002510 0.000000785 0.000001024 34 1 0.000000572 0.000000619 0.000000352 35 1 0.000000015 -0.000001474 -0.000000756 36 1 0.000000012 -0.000003119 -0.000001460 37 1 -0.000000258 -0.000002375 -0.000000876 38 1 0.000000135 -0.000001341 -0.000000615 39 1 0.000001759 0.000001625 0.000000205 40 1 0.000001528 0.000000540 -0.000000158 41 1 0.000000861 0.000002077 0.000000454 42 1 0.000000030 0.000001543 0.000000669 43 1 -0.000000771 -0.000000442 -0.000000001 44 1 -0.000001903 -0.000000655 -0.000000205 45 1 -0.000001224 -0.000000379 0.000000196 46 1 0.000002129 -0.000000209 -0.000000804 47 1 0.000002067 -0.000001739 -0.000001341 48 1 0.000001914 -0.000000595 -0.000000692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003872 RMS 0.000001338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001185 RMS 0.000000251 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 24 85 86 DE= 1.42D-10 DEPred=-9.66D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 3.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00254 0.00273 0.00405 0.00493 Eigenvalues --- 0.00742 0.00854 0.01025 0.01457 0.01648 Eigenvalues --- 0.01755 0.01804 0.01917 0.02007 0.02103 Eigenvalues --- 0.02147 0.02155 0.02172 0.02187 0.02198 Eigenvalues --- 0.02209 0.02211 0.02228 0.02234 0.02249 Eigenvalues --- 0.02260 0.02270 0.02288 0.02363 0.02485 Eigenvalues --- 0.02541 0.02858 0.02904 0.03599 0.04549 Eigenvalues --- 0.04866 0.05003 0.05159 0.05481 0.05564 Eigenvalues --- 0.05660 0.05985 0.06720 0.06939 0.07034 Eigenvalues --- 0.08058 0.08490 0.08959 0.09417 0.12701 Eigenvalues --- 0.14100 0.15515 0.15799 0.15925 0.15964 Eigenvalues --- 0.15975 0.15993 0.15995 0.16002 0.16010 Eigenvalues --- 0.16015 0.16056 0.16309 0.17717 0.17873 Eigenvalues --- 0.18971 0.19916 0.21886 0.21968 0.22045 Eigenvalues --- 0.22529 0.22931 0.23154 0.23625 0.23755 Eigenvalues --- 0.24504 0.24582 0.24766 0.24932 0.25064 Eigenvalues --- 0.25152 0.25444 0.25900 0.26290 0.27438 Eigenvalues --- 0.29287 0.30045 0.30382 0.30826 0.32788 Eigenvalues --- 0.33292 0.33897 0.34486 0.34550 0.34621 Eigenvalues --- 0.34695 0.34806 0.35061 0.35426 0.35480 Eigenvalues --- 0.35501 0.35536 0.35553 0.35584 0.35664 Eigenvalues --- 0.35878 0.36011 0.36193 0.36676 0.38442 Eigenvalues --- 0.39069 0.39372 0.41204 0.42397 0.42554 Eigenvalues --- 0.43710 0.44769 0.45432 0.45803 0.46134 Eigenvalues --- 0.46669 0.47033 0.47266 0.47597 0.48038 Eigenvalues --- 0.48959 0.49462 0.49844 0.50944 0.52303 Eigenvalues --- 0.53463 0.54248 0.55978 0.57629 0.61992 Eigenvalues --- 0.64922 0.68433 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.74844126D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21500 0.78500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010549 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 3.27704 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65591 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 -0.00001 0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00626 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00001 0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93272 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00001 1.92737 A29 1.88703 -0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13702 -0.00000 -0.00001 -0.00000 -0.00001 2.13701 A41 2.15806 0.00000 0.00001 0.00000 0.00001 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24747 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 0.00000 -0.00000 2.07962 A54 2.08637 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0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000627 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-1.651552D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947350 6.664809 2 9 0 -2.011681 10.803067 2.889763 3 9 0 2.350252 9.529771 -0.057534 4 8 0 1.107028 8.410691 4.442011 5 7 0 1.134227 11.170548 5.057575 6 7 0 2.182584 10.901243 5.861219 7 7 0 2.702080 12.555195 4.412907 8 7 0 -0.483033 7.355954 6.490645 9 7 0 3.712658 4.225150 12.039500 10 6 0 3.095527 11.755698 5.439688 11 6 0 1.462566 12.152692 4.199067 12 6 0 -0.086750 10.392903 5.137864 13 6 0 -0.045013 9.172794 4.182604 14 6 0 -1.330229 8.307887 4.366046 15 6 0 -1.303507 7.079302 3.446898 16 6 0 -1.463213 7.860774 5.798678 17 6 0 -2.194712 7.255880 8.035748 18 6 0 -0.875990 7.013152 7.769639 19 6 0 2.938079 4.698432 11.320600 20 6 0 0.107490 6.424508 8.696824 21 6 0 -0.142975 6.372145 10.074302 22 6 0 0.779615 5.803983 10.938434 23 6 0 1.975779 5.285891 10.427736 24 6 0 2.242414 5.340317 9.055400 25 6 0 1.310192 5.907567 8.199314 26 6 0 0.060975 9.664509 2.744027 27 6 0 1.175188 9.353313 1.965697 28 6 0 1.265681 9.842698 0.671715 29 6 0 0.286419 10.641197 0.103395 30 6 0 -0.830070 10.957702 0.870894 31 6 0 -0.920392 10.467519 2.162836 32 1 0 4.075869 11.808415 5.891506 33 1 0 0.775116 12.536805 3.457754 34 1 0 0.974038 7.975503 5.303724 35 1 0 -2.195515 8.928142 4.118702 36 1 0 -2.751231 7.051338 8.938291 37 1 0 -1.057065 6.792738 10.479326 38 1 0 0.584422 5.766575 12.004073 39 1 0 3.171413 4.937548 8.667978 40 1 0 1.505834 5.947222 7.134050 41 1 0 1.965558 8.736560 2.373473 42 1 0 0.399755 11.002878 -0.911426 43 1 0 -1.629391 11.578490 0.483749 44 1 0 -0.934970 11.038178 4.903591 45 1 0 -0.171386 10.052853 6.171522 46 1 0 -0.415539 6.478929 3.655493 47 1 0 -2.191339 6.465066 3.611127 48 1 0 -1.283053 7.385937 2.398726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828169 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660599 4.226025 4.800401 0.000000 5 N 5.455273 3.838123 5.507741 2.827804 0.000000 6 N 5.987400 5.141114 6.077885 3.061670 1.348118 7 N 7.641804 5.254471 5.409420 4.440941 2.188837 8 N 2.555513 5.213991 7.458661 2.799583 4.384101 9 N 9.343841 12.639412 13.279058 9.057036 10.180085 10 C 7.260233 5.787331 5.977427 4.017283 2.082093 11 C 6.584148 3.950463 5.078026 3.766697 1.345158 12 C 4.072527 2.987901 5.803114 2.416295 1.449815 13 C 4.022199 2.863043 4.882980 1.405451 2.479355 14 C 2.842613 2.978206 5.882772 2.440607 3.840128 15 C 3.723250 3.831232 5.624571 2.928058 5.027437 16 C 1.734138 4.173690 7.184934 2.957887 4.272064 17 C 1.716966 6.252775 9.556594 5.014980 5.939358 18 C 2.539539 6.282232 8.832137 4.118080 5.355390 19 C 8.188734 11.525871 12.375350 8.027988 9.185186 20 C 3.984525 7.575263 9.555701 4.800774 6.068213 21 C 4.696682 8.645388 10.901416 6.118896 7.058574 22 C 6.071701 9.877413 11.715789 7.007542 7.969333 23 C 6.755381 10.156777 11.317758 6.807938 8.010995 24 C 6.293533 9.271140 10.030389 5.656823 7.155576 25 C 4.977565 7.949345 9.076212 4.519318 6.131921 26 C 5.240800 2.369273 3.620454 2.355725 2.961846 27 C 6.417439 3.621024 2.346354 2.650530 3.586604 28 C 7.575739 4.072242 1.343883 4.036205 4.584348 29 C 7.801801 3.615427 2.349590 4.946932 5.053998 30 C 6.868867 2.344345 3.607688 4.795048 4.629478 31 C 5.549011 1.353487 4.062822 3.679077 3.618732 32 H 8.065507 6.861446 6.600079 4.739154 3.123391 33 H 6.732184 3.330871 4.886773 4.254849 2.134255 34 H 4.165829 4.768317 5.749156 0.974487 3.208514 35 H 2.834387 2.249317 6.202169 3.358433 4.122747 36 H 2.452841 7.155913 10.634501 6.078696 6.864738 37 H 4.417749 8.636868 11.407303 6.614397 7.304954 38 H 6.771129 10.732039 12.757827 8.028029 8.818109 39 H 7.120634 9.729160 9.894310 5.846641 7.485682 40 H 4.918512 7.346163 8.078773 3.670803 5.633203 41 H 6.582534 4.511701 2.585917 2.263209 3.717502 42 H 8.834260 4.505995 2.589134 5.989905 6.016356 43 H 7.291732 2.556625 4.508636 5.761144 5.359467 44 H 4.094908 2.295666 6.138463 3.359539 2.079136 45 H 3.531281 3.836593 6.740431 2.705966 2.048108 46 H 4.207390 4.672492 5.544709 2.582349 5.136040 47 H 3.481049 4.401238 6.593750 3.918552 5.940805 48 H 4.619209 3.528285 4.881612 3.307208 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480041 6.441587 0.000000 9 N 9.224018 11.339129 7.628601 0.000000 10 C 1.319563 1.359513 5.767872 10.032324 0.000000 11 C 2.201658 1.320655 5.660864 11.374587 2.088853 12 C 2.435473 3.602588 3.348151 10.005462 3.474939 13 C 3.281383 4.363507 2.969818 10.016491 4.256131 14 C 4.615289 5.856734 2.477466 10.048948 5.712042 15 C 5.708679 6.852978 3.164508 10.350889 6.722455 16 C 4.747652 6.427100 1.301697 8.885678 6.006781 17 C 6.097374 8.073803 2.308074 7.753217 7.414481 18 C 5.302282 7.401653 1.381215 6.860055 6.610096 19 C 8.297619 10.464255 6.488058 1.157923 9.187759 20 C 5.691031 7.916386 2.466482 5.385898 6.925236 21 C 6.608406 8.853013 3.731771 4.830890 7.807061 22 C 7.329973 9.584219 4.877061 3.508247 8.427489 23 C 7.240721 9.463005 5.082480 2.596094 8.245779 24 C 6.413289 8.591769 4.250743 3.508571 7.413386 25 C 5.582523 7.775937 2.869326 4.832122 6.708472 26 C 3.968328 4.256367 4.434244 11.372214 4.565980 27 C 4.311151 4.309557 5.216732 11.585263 4.639803 28 C 5.375145 4.839153 6.565200 12.913988 5.453575 29 C 6.067586 5.298179 7.223699 13.977674 6.132636 30 C 5.829460 5.251088 6.683908 13.809468 6.076264 31 C 4.847124 4.748001 5.348182 12.569042 5.340859 32 H 2.099620 2.152030 6.400543 9.769117 1.080735 33 H 3.229965 2.150778 6.133725 12.302810 3.150000 34 H 3.214240 4.975265 1.978807 8.181435 4.336943 35 H 5.108546 6.101516 3.321217 10.943660 6.142898 36 H 6.973714 8.972744 3.350893 7.706277 8.279844 37 H 6.978686 9.172705 4.068943 5.637101 8.202009 38 H 8.164166 10.401714 5.836392 3.487564 9.233981 39 H 6.664934 8.738104 4.893306 3.488211 7.544189 40 H 5.159497 7.245752 2.520731 5.647925 6.255908 41 H 4.110636 4.391325 4.985256 10.809129 4.449012 42 H 7.004108 6.004907 8.298797 14.987976 6.940503 43 H 6.626236 5.929071 7.431470 14.701853 6.849642 44 H 3.264192 3.971177 4.035066 10.905916 4.128819 45 H 2.521355 4.196576 2.733537 9.136798 3.756060 46 H 5.583219 6.871262 2.968471 9.613174 6.584469 47 H 6.623729 7.853539 3.464623 10.531471 7.699700 48 H 6.029667 6.830772 4.169501 11.308945 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339589 1.550138 0.000000 14 C 4.755009 2.547397 1.559967 0.000000 15 C 5.827195 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956857 2.518806 1.506662 2.483359 17 C 7.216272 4.762578 4.810663 3.914174 4.677923 18 C 6.680771 4.355669 4.268652 3.669757 4.344334 19 C 10.414382 8.933242 8.936987 8.922580 9.254986 20 C 7.407978 5.334049 5.287202 4.936577 5.475526 21 C 8.397076 6.366952 6.524211 6.143358 6.765307 22 C 9.283944 7.446838 7.594086 7.342838 7.879654 23 C 9.285078 7.636645 7.628453 7.536992 7.918469 24 C 8.402415 6.804463 6.607899 6.600022 6.859513 25 C 7.418004 5.607331 5.350911 5.237108 5.548860 26 C 3.205098 2.506558 1.523983 2.531170 3.006516 27 C 3.592637 3.568735 2.536957 3.623769 3.675461 28 C 4.221024 4.698753 3.806972 4.768908 4.683880 29 C 4.521334 5.054382 4.348103 5.121336 5.137506 30 C 4.214370 4.367900 3.843128 4.414495 4.679949 31 C 3.558726 3.090520 2.553833 3.112251 3.643570 32 H 3.132447 4.460834 5.181554 6.618656 7.568243 33 H 1.081515 2.856904 3.537596 4.810532 5.839960 34 H 4.348314 2.645109 1.931031 2.509854 3.072164 35 H 4.877062 2.762445 2.165316 1.092984 2.159909 36 H 8.138805 5.719157 5.868624 4.950109 5.679091 37 H 8.632456 6.514132 6.807174 6.304164 7.042577 38 H 10.122834 8.306517 8.554174 8.274274 8.860743 39 H 8.657346 7.268991 6.957103 7.080296 7.202201 40 H 6.864681 5.126905 4.639016 4.612791 4.771697 41 H 3.905861 3.820641 2.739645 3.875090 3.819101 42 H 5.344976 6.099398 5.431038 6.173130 6.106598 43 H 4.867596 5.044417 4.688194 5.085132 5.397142 44 H 2.736179 1.091211 2.188950 2.810635 4.234438 45 H 3.312055 1.091443 2.178593 2.765423 4.188947 46 H 6.001195 4.198180 2.769846 2.164863 1.091992 47 H 6.785705 4.710427 3.502155 2.169655 1.092017 48 H 5.788057 4.239795 2.812086 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715931 3.024287 2.501933 3.721219 1.401042 22 C 5.973087 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155700 3.758863 2.487233 3.722156 1.400441 26 C 3.861024 6.236340 5.758852 10.319751 6.777578 27 C 4.886775 7.252652 6.585547 10.596693 7.417947 28 C 6.136827 8.537853 7.935592 11.944000 8.799307 29 C 6.574816 8.974330 8.560677 12.968170 9.573896 30 C 5.854476 8.179295 7.946966 12.750441 9.092527 31 C 4.506564 6.813928 6.585656 11.490639 7.752127 32 H 6.802493 8.040120 7.144426 9.017842 7.252881 33 H 5.688173 7.593818 7.199253 11.311182 8.077979 34 H 2.489646 4.245325 3.229467 7.127373 3.830094 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734925 2.724660 4.588577 2.160808 38 H 6.861881 5.068453 4.649429 2.673531 3.405619 39 H 6.185297 5.879598 4.636445 2.673578 3.405806 40 H 3.776260 4.027367 2.685752 4.597608 2.150682 41 H 4.924988 7.180642 6.337440 9.864246 6.984467 42 H 7.639959 10.041075 9.638793 13.993269 10.647317 43 H 6.488259 8.719933 8.630997 13.624768 9.850629 44 H 3.343070 5.069826 4.941512 9.816868 6.063109 45 H 2.571583 3.923295 3.505742 8.053049 4.429425 46 H 2.756875 4.791215 4.174160 8.553993 5.068683 47 H 2.695097 4.494738 4.395880 9.426977 5.581270 48 H 3.437674 5.711747 5.399202 10.229393 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086717 9.048656 7.955548 6.740573 27 C 8.739244 9.657341 9.422897 8.216264 7.123859 28 C 10.121151 11.043234 10.791140 9.566171 8.494233 29 C 10.854868 11.876024 11.752670 10.586011 9.433942 30 C 10.305443 11.423978 11.461914 10.391405 9.153705 31 C 8.942469 10.082148 10.175738 9.154178 7.887188 32 H 8.052792 8.508230 8.217730 7.430213 6.913389 33 H 9.089809 10.064368 10.129067 9.234502 8.167955 34 H 5.155278 6.041793 5.873074 4.756895 3.574046 35 H 6.798177 8.069729 8.394617 7.545772 6.169704 36 H 2.924863 4.245392 5.261167 5.279943 4.283627 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130446 8.762328 7.500618 6.509465 42 H 11.934172 12.945733 12.796265 11.610237 10.478391 43 H 11.013363 12.183952 12.307597 11.286225 10.016509 44 H 7.009663 8.170431 8.489844 7.732975 6.498131 45 H 5.364710 6.456063 6.741632 6.029193 4.846690 46 H 6.425481 7.411153 7.280455 6.125369 4.893968 47 H 6.780638 7.934295 8.075982 7.110790 5.798533 48 H 7.825728 8.926578 8.916008 7.805433 6.523597 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533744 5.463831 6.245592 7.016021 7.070961 33 H 3.044583 3.538489 3.906517 3.883796 3.429581 34 H 3.199762 3.616800 5.002698 5.884060 5.638998 35 H 2.742939 4.022168 4.969709 5.021677 4.065933 36 H 7.287392 8.326639 9.605392 10.008485 9.166975 37 H 8.326580 9.166317 10.530273 11.147893 10.474751 38 H 10.060634 10.676267 12.062390 12.863782 12.365123 39 H 8.192203 8.270700 9.572489 10.686762 10.632434 40 H 5.931117 6.198601 7.549449 8.541105 8.353949 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990332 4.917399 4.969030 4.034863 45 H 3.457243 4.471194 5.688340 6.113747 5.417497 46 H 3.347500 3.694307 4.800456 5.516757 5.290107 47 H 4.007645 4.731058 5.656813 5.990287 5.435596 48 H 2.667871 3.178212 3.938818 4.281180 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376802 0.000000 33 H 2.972121 4.165173 0.000000 34 H 4.434431 4.965687 4.924697 0.000000 35 H 2.796610 7.125240 4.720587 3.515375 0.000000 36 H 7.805706 8.861262 8.518319 5.285999 5.201889 37 H 9.093222 8.517752 9.254926 5.684291 6.805406 38 H 11.009691 9.276718 10.904676 7.065822 8.938827 39 H 9.467857 7.465631 9.520367 5.037444 8.088552 40 H 7.143712 6.519399 7.581009 2.783312 5.628338 41 H 3.371838 5.125062 4.127309 3.185701 4.516310 42 H 3.388287 7.774483 4.645811 6.937066 6.028444 43 H 2.134542 7.864267 3.942680 6.556792 4.534062 44 H 2.799571 5.165051 2.694573 3.631032 2.580169 45 H 4.099088 4.604300 3.798740 2.525956 3.094534 46 H 4.288560 7.319557 6.176942 2.624372 3.062927 47 H 4.442126 8.545724 6.759393 3.894344 2.514835 48 H 3.111803 7.776623 5.647038 3.725730 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257416 8.866767 10.172355 7.450328 5.536682 42 H 11.070696 12.230978 13.937830 11.671988 9.566230 43 H 9.655719 11.096961 13.091875 11.581513 9.261064 44 H 5.955879 7.009100 8.973027 8.261397 6.070445 45 H 4.829048 5.474482 7.277505 6.600981 4.538252 46 H 5.804400 6.861103 8.438375 6.353511 4.009332 47 H 5.388494 6.968938 8.867597 7.527561 5.133053 48 H 6.710694 8.105495 9.918291 8.070961 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484641 5.966335 4.506568 0.000000 45 H 4.552399 7.169164 6.066639 1.778082 0.000000 46 H 3.522797 6.479782 6.126901 4.755450 4.377551 47 H 4.896046 6.910788 6.020248 4.915514 4.848510 48 H 3.518280 5.183745 4.622184 4.442339 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937294330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000041 -0.000046 0.000049 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2582 483. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000002978 -0.000001214 2 9 -0.000000963 -0.000001333 -0.000000256 3 9 0.000001019 0.000002916 0.000000905 4 8 0.000000478 0.000000836 0.000000164 5 7 -0.000001872 0.000000558 0.000000824 6 7 -0.000002087 0.000001410 0.000000971 7 7 -0.000002899 0.000001999 0.000001775 8 7 0.000000526 -0.000000979 -0.000000586 9 7 0.000001266 0.000001233 0.000000113 10 6 -0.000002519 0.000002393 0.000001762 11 6 -0.000002671 0.000001442 0.000001347 12 6 -0.000001536 -0.000000264 0.000000322 13 6 -0.000000083 -0.000000030 0.000000127 14 6 0.000000610 -0.000001101 -0.000000596 15 6 0.000001856 -0.000000861 -0.000000875 16 6 0.000000417 -0.000001491 -0.000000762 17 6 0.000000070 -0.000002639 -0.000001100 18 6 0.000000449 -0.000001479 -0.000000785 19 6 0.000001109 0.000000831 0.000000041 20 6 0.000000614 -0.000000923 -0.000000531 21 6 0.000000184 -0.000001506 -0.000000581 22 6 0.000000319 -0.000000853 -0.000000487 23 6 0.000001028 0.000000154 -0.000000245 24 6 0.000001357 0.000000727 -0.000000063 25 6 0.000001302 0.000000168 -0.000000290 26 6 -0.000000037 0.000000425 0.000000130 27 6 0.000000531 0.000001467 0.000000421 28 6 0.000000577 0.000001813 0.000000635 29 6 0.000000041 0.000001239 0.000000475 30 6 -0.000000389 0.000000117 0.000000137 31 6 -0.000000509 -0.000000307 0.000000057 32 1 -0.000002812 0.000002936 0.000002007 33 1 -0.000002592 0.000000795 0.000001047 34 1 0.000000421 0.000000597 0.000000061 35 1 0.000000131 -0.000001747 -0.000000789 36 1 0.000000035 -0.000003316 -0.000001372 37 1 -0.000000270 -0.000002279 -0.000000857 38 1 0.000000038 -0.000001291 -0.000000539 39 1 0.000001842 0.000001564 0.000000118 40 1 0.000001539 0.000000548 -0.000000201 41 1 0.000000850 0.000002043 0.000000611 42 1 0.000000140 0.000001517 0.000000591 43 1 -0.000000817 -0.000000450 0.000000049 44 1 -0.000001863 -0.000000923 0.000000154 45 1 -0.000001496 -0.000000535 0.000000186 46 1 0.000002272 -0.000000188 -0.000000726 47 1 0.000002301 -0.000001634 -0.000001333 48 1 0.000001959 -0.000000618 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000043 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 87 DE= -1.60D-10 DEPred=-1.65D-10 R= 9.66D-01 Trust test= 9.66D-01 RLast= 2.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00225 0.00265 0.00434 0.00591 Eigenvalues --- 0.00727 0.00930 0.01040 0.01504 0.01652 Eigenvalues --- 0.01761 0.01823 0.01927 0.02010 0.02103 Eigenvalues --- 0.02147 0.02155 0.02173 0.02190 0.02198 Eigenvalues --- 0.02208 0.02210 0.02227 0.02234 0.02247 Eigenvalues --- 0.02264 0.02269 0.02290 0.02373 0.02489 Eigenvalues --- 0.02567 0.02874 0.02920 0.03643 0.04540 Eigenvalues --- 0.04861 0.05057 0.05155 0.05511 0.05575 Eigenvalues --- 0.05664 0.05997 0.06740 0.06935 0.07890 Eigenvalues --- 0.08315 0.08514 0.08963 0.09427 0.12847 Eigenvalues --- 0.14363 0.15547 0.15793 0.15932 0.15969 Eigenvalues --- 0.15984 0.15990 0.15998 0.16004 0.16011 Eigenvalues --- 0.16025 0.16055 0.16324 0.17823 0.17973 Eigenvalues --- 0.19101 0.20025 0.21902 0.22006 0.22058 Eigenvalues --- 0.22811 0.22993 0.23121 0.23636 0.23819 Eigenvalues --- 0.24503 0.24582 0.24797 0.24966 0.25064 Eigenvalues --- 0.25224 0.25454 0.25933 0.26262 0.27696 Eigenvalues --- 0.29260 0.30103 0.30375 0.30904 0.32920 Eigenvalues --- 0.33308 0.33955 0.34523 0.34550 0.34666 Eigenvalues --- 0.34688 0.34965 0.35060 0.35422 0.35482 Eigenvalues --- 0.35504 0.35546 0.35555 0.35605 0.35657 Eigenvalues --- 0.35875 0.36021 0.36210 0.37246 0.38652 Eigenvalues --- 0.38872 0.39306 0.41134 0.42392 0.42564 Eigenvalues --- 0.43704 0.44589 0.45672 0.45823 0.46528 Eigenvalues --- 0.46661 0.47037 0.47243 0.47617 0.48053 Eigenvalues --- 0.49137 0.49505 0.50266 0.51517 0.52322 Eigenvalues --- 0.53492 0.54241 0.55958 0.57692 0.61779 Eigenvalues --- 0.64901 0.68466 1.30028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.67733364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84247 0.15753 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 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.081515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947350 6.664803 2 9 0 -2.011677 10.803067 2.889773 3 9 0 2.350251 9.529784 -0.057538 4 8 0 1.107032 8.410679 4.442003 5 7 0 1.134227 11.170541 5.057576 6 7 0 2.182598 10.901228 5.861199 7 7 0 2.702060 12.555215 4.412916 8 7 0 -0.483033 7.355942 6.490639 9 7 0 3.712654 4.225162 12.039510 10 6 0 3.095529 11.755699 5.439675 11 6 0 1.462547 12.152707 4.199085 12 6 0 -0.086745 10.392889 5.137867 13 6 0 -0.045009 9.172785 4.182602 14 6 0 -1.330225 8.307878 4.366040 15 6 0 -1.303499 7.079293 3.446891 16 6 0 -1.463212 7.860764 5.798672 17 6 0 -2.194711 7.255882 8.035745 18 6 0 -0.875991 7.013148 7.769635 19 6 0 2.938075 4.698441 11.320607 20 6 0 0.107487 6.424506 8.696823 21 6 0 -0.142968 6.372170 10.074303 22 6 0 0.779622 5.804011 10.938439 23 6 0 1.975775 5.285895 10.427741 24 6 0 2.242400 5.340293 9.055401 25 6 0 1.310179 5.907540 8.199313 26 6 0 0.060978 9.664509 2.744027 27 6 0 1.175189 9.353317 1.965694 28 6 0 1.265681 9.842708 0.671714 29 6 0 0.286419 10.641210 0.103401 30 6 0 -0.830069 10.957712 0.870903 31 6 0 -0.920389 10.467521 2.162842 32 1 0 4.075876 11.808414 5.891480 33 1 0 0.775083 12.536830 3.457790 34 1 0 0.974042 7.975490 5.303715 35 1 0 -2.195510 8.928132 4.118694 36 1 0 -2.751231 7.051346 8.938289 37 1 0 -1.057048 6.792783 10.479327 38 1 0 0.584437 5.766626 12.004080 39 1 0 3.171391 4.937505 8.667980 40 1 0 1.505813 5.947174 7.134046 41 1 0 1.965560 8.736560 2.373465 42 1 0 0.399753 11.002898 -0.911419 43 1 0 -1.629391 11.578503 0.483762 44 1 0 -0.934969 11.038162 4.903602 45 1 0 -0.171375 10.052834 6.171525 46 1 0 -0.415534 6.478919 3.655490 47 1 0 -2.191333 6.465058 3.611114 48 1 0 -1.283038 7.385929 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828157 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660599 4.226024 4.800402 0.000000 5 N 5.455266 3.838115 5.507739 2.827809 0.000000 6 N 5.987403 5.141105 6.077862 3.061665 1.348118 7 N 7.641795 5.254456 5.409433 4.440961 2.188837 8 N 2.555513 5.213987 7.458667 2.799587 4.384104 9 N 9.343841 12.639402 13.279071 9.057038 10.180078 10 C 7.260234 5.787319 5.977415 4.017291 2.082093 11 C 6.584133 3.950451 5.078049 3.766719 1.345158 12 C 4.072517 2.987899 5.803114 2.416296 1.449815 13 C 4.022195 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723256 3.831238 5.624573 2.928054 5.027437 16 C 1.734138 4.173685 7.184936 2.957889 4.272064 17 C 1.716966 6.252763 9.556596 5.014982 5.939350 18 C 2.539539 6.282223 8.832142 4.118083 5.355386 19 C 8.188733 11.525861 12.375363 8.027991 9.185179 20 C 3.984525 7.575255 9.555709 4.800778 6.068209 21 C 4.696682 8.645369 10.901416 6.118891 7.058552 22 C 6.071701 9.877395 11.715791 7.007538 7.969312 23 C 6.755381 10.156767 11.317769 6.807940 8.010988 24 C 6.293533 9.271140 10.030410 5.656834 7.155588 25 C 4.977564 7.949347 9.076232 4.519331 6.131937 26 C 5.240796 2.369273 3.620454 2.355725 2.961842 27 C 6.417437 3.621024 2.346354 2.650531 3.586602 28 C 7.575736 4.072242 1.343883 4.036205 4.584343 29 C 7.801796 3.615427 2.349590 4.946933 5.053991 30 C 6.868859 2.344345 3.607688 4.795049 4.629470 31 C 5.549002 1.353487 4.062822 3.679077 3.618725 32 H 8.065513 6.861434 6.600056 4.739158 3.123391 33 H 6.732161 3.330857 4.886819 4.254878 2.134255 34 H 4.165831 4.768315 5.749158 0.974487 3.208519 35 H 2.834386 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155899 10.634504 6.078698 6.864728 37 H 4.417749 8.636841 11.407295 6.614387 7.304919 38 H 6.771130 10.732015 12.757825 8.028022 8.818077 39 H 7.120633 9.729167 9.894340 5.846657 7.485706 40 H 4.918511 7.346175 8.078803 3.670828 5.633238 41 H 6.582535 4.511701 2.585917 2.263210 3.717503 42 H 8.834254 4.505995 2.589134 5.989905 6.016349 43 H 7.291722 2.556625 4.508636 5.761144 5.359458 44 H 4.094889 2.295665 6.138467 3.359539 2.079135 45 H 3.531276 3.836595 6.740431 2.705965 2.048108 46 H 4.207394 4.672500 5.544720 2.582346 5.136042 47 H 3.481059 4.401241 6.593749 3.918549 5.940806 48 H 4.619216 3.528297 4.881608 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480048 6.441598 0.000000 9 N 9.224015 11.339137 7.628600 0.000000 10 C 1.319563 1.359513 5.767885 10.032331 0.000000 11 C 2.201658 1.320655 5.660871 11.374587 2.088853 12 C 2.435474 3.602588 3.348146 10.005447 3.474940 13 C 3.281377 4.363515 2.969818 10.016487 4.256131 14 C 4.615289 5.856739 2.477466 10.048947 5.712045 15 C 5.708672 6.852987 3.164507 10.350892 6.722455 16 C 4.747658 6.427105 1.301697 8.885677 6.006789 17 C 6.097379 8.073796 2.308074 7.753217 7.414484 18 C 5.302288 7.401657 1.381215 6.860055 6.610104 19 C 8.297617 10.464263 6.488057 1.157923 9.187767 20 C 5.691036 7.916392 2.466482 5.385898 6.925246 21 C 6.608394 8.852996 3.731769 4.830890 7.807050 22 C 7.329960 9.584204 4.877059 3.508247 8.427480 23 C 7.240721 9.463013 5.082480 2.596094 8.245788 24 C 6.413306 8.591801 4.250745 3.508571 7.413416 25 C 5.582545 7.775970 2.869328 4.832121 6.708505 26 C 3.968313 4.256371 4.434245 11.372214 4.565971 27 C 4.311132 4.309569 5.216736 11.585269 4.639794 28 C 5.375124 4.839160 6.565203 12.913996 5.453561 29 C 6.067565 5.298175 7.223701 13.977678 6.132618 30 C 5.829443 5.251077 6.683907 13.809466 6.076247 31 C 4.847110 4.747993 5.348180 12.569038 5.340846 32 H 2.099620 2.152030 6.400558 9.769131 1.080735 33 H 3.229964 2.150778 6.133729 12.302808 3.150000 34 H 3.214239 4.975284 1.978812 8.181436 4.336954 35 H 5.108548 6.101516 3.321217 10.943659 6.142900 36 H 6.973718 8.972734 3.350893 7.706276 8.279845 37 H 6.978663 9.172669 4.068940 5.637101 8.201983 38 H 8.164144 10.401684 5.836390 3.487564 9.233959 39 H 6.664962 8.738155 4.893309 3.488211 7.544236 40 H 5.159537 7.245810 2.520736 5.647924 6.255962 41 H 4.110618 4.391346 4.985262 10.809139 4.449008 42 H 7.004086 6.004902 8.298799 14.987981 6.940483 43 H 6.626220 5.929054 7.431468 14.701849 6.849623 44 H 3.264195 3.971171 4.035056 10.905896 4.128818 45 H 2.521361 4.196575 2.733531 9.136777 3.756064 46 H 5.583212 6.871278 2.968468 9.613176 6.584473 47 H 6.623727 7.853546 3.464625 10.531479 7.699703 48 H 6.029654 6.830778 4.169499 11.308946 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956852 2.518805 1.506662 2.483360 17 C 7.216259 4.762565 4.810660 3.914175 4.677929 18 C 6.680768 4.355658 4.268650 3.669757 4.344336 19 C 10.414382 8.933227 8.936983 8.922580 9.254989 20 C 7.407977 5.334037 5.287200 4.936576 5.475529 21 C 8.397052 6.366926 6.524200 6.143356 6.765312 22 C 9.283922 7.446812 7.594076 7.342835 7.879659 23 C 9.285078 7.636631 7.628450 7.536991 7.918471 24 C 8.402438 6.804462 6.607905 6.600024 6.859512 25 C 7.418029 5.607334 5.350918 5.237111 5.548859 26 C 3.205109 2.506558 1.523983 2.531170 3.006519 27 C 3.592659 3.568735 2.536958 3.623769 3.675462 28 C 4.221042 4.698753 3.806972 4.768907 4.683883 29 C 4.521342 5.054381 4.348103 5.121335 5.137511 30 C 4.214368 4.367899 3.843128 4.414495 4.679956 31 C 3.558724 3.090519 2.553833 3.112251 3.643576 32 H 3.132448 4.460836 5.181553 6.618659 7.568241 33 H 1.081515 2.856903 3.537612 4.810538 5.839977 34 H 4.348331 2.645107 1.931030 2.509853 3.072159 35 H 4.877061 2.762448 2.165317 1.092984 2.159909 36 H 8.138787 5.719143 5.868620 4.950110 5.679098 37 H 8.632415 6.514095 6.807157 6.304159 7.042583 38 H 10.122799 8.306484 8.554160 8.274270 8.860750 39 H 8.657385 7.269000 6.957115 7.080300 7.202199 40 H 6.864730 5.126924 4.639035 4.612797 4.771692 41 H 3.905889 3.820642 2.739645 3.875090 3.819100 42 H 5.344983 6.099398 5.431038 6.173130 6.106604 43 H 4.867588 5.044416 4.688193 5.085132 5.397149 44 H 2.736171 1.091211 2.188949 2.810632 4.234438 45 H 3.312052 1.091443 2.178594 2.765427 4.188948 46 H 6.001213 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236337 5.758851 10.319751 6.777578 27 C 4.886777 7.252653 6.585549 10.596699 7.417952 28 C 6.136827 8.537853 7.935594 11.944008 8.799312 29 C 6.574815 8.974327 8.560677 12.968173 9.573898 30 C 5.854474 8.179288 7.946962 12.750440 9.092524 31 C 4.506561 6.813920 6.585651 11.490635 7.752123 32 H 6.802502 8.040130 7.144440 9.017856 7.252897 33 H 5.688170 7.593798 7.199244 11.311179 8.077974 34 H 2.489649 4.245329 3.229471 7.127374 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734928 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673530 3.405619 39 H 6.185299 5.879596 4.636445 2.673578 3.405806 40 H 3.776263 4.027364 2.685752 4.597609 2.150682 41 H 4.924991 7.180646 6.337446 9.864256 6.984475 42 H 7.639958 10.041071 9.638793 13.993274 10.647319 43 H 6.488255 8.719924 8.630992 13.624764 9.850624 44 H 3.343060 5.069804 4.941495 9.816848 6.063091 45 H 2.571582 3.923283 3.505729 8.053028 4.429409 46 H 2.756874 4.791219 4.174160 8.553994 5.068683 47 H 2.695100 4.494749 4.395887 9.426985 5.581277 48 H 3.437675 5.711753 5.399203 10.229393 6.521044 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038286 9.086709 9.048656 7.955557 6.740583 27 C 8.739240 9.657338 9.422902 8.216279 7.123875 28 C 10.121147 11.043232 10.791146 9.566187 8.494249 29 C 10.854860 11.876018 11.752673 10.586024 9.433955 30 C 10.305430 11.423967 11.461912 10.391413 9.153715 31 C 8.942455 10.082136 10.175735 9.154184 7.887195 32 H 8.052789 8.508227 8.217745 7.430250 6.913428 33 H 9.089780 10.064342 10.129064 9.234523 8.167977 34 H 5.155275 6.041790 5.873077 4.756905 3.574058 35 H 6.798173 8.069725 8.394617 7.545775 6.169707 36 H 2.924866 4.245394 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130447 8.762337 7.500636 6.509484 42 H 11.934165 12.945727 12.796269 11.610252 10.478405 43 H 11.013348 12.183938 12.307593 11.286231 10.016517 44 H 7.009630 8.170399 8.489825 7.732970 6.498129 45 H 5.364679 6.456033 6.741612 6.029187 4.846688 46 H 6.425485 7.411157 7.280457 6.125367 4.893964 47 H 6.780652 7.934308 8.075990 7.110791 5.798533 48 H 7.825731 8.926581 8.916008 7.805432 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533732 5.463815 6.245570 7.015997 7.070939 33 H 3.044607 3.538529 3.906558 3.883824 3.429593 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287388 8.326639 9.605391 10.008481 9.166967 37 H 8.326563 9.166306 10.530260 11.147876 10.474730 38 H 10.060621 10.676260 12.062382 12.863769 12.365106 39 H 8.192219 8.270722 9.572514 10.686784 10.632450 40 H 5.931138 6.198627 7.549476 8.541129 8.353969 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969033 4.034865 45 H 3.457243 4.471194 5.688339 6.113747 5.417498 46 H 3.347508 3.694316 4.800467 5.516770 5.290118 47 H 4.007646 4.731058 5.656813 5.990288 5.435599 48 H 2.667872 3.178208 3.938817 4.281184 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972129 4.165174 0.000000 34 H 4.434431 4.965697 4.924718 0.000000 35 H 2.796606 7.125242 4.720584 3.515376 0.000000 36 H 7.805697 8.861271 8.518292 5.286003 5.201889 37 H 9.093200 8.517735 9.254878 5.684284 6.805400 38 H 11.009672 9.276704 10.904636 7.065816 8.938823 39 H 9.467871 7.465684 9.520405 5.037457 8.088556 40 H 7.143729 6.519457 7.581055 2.783336 5.628344 41 H 3.371838 5.125051 4.127353 3.185703 4.516307 42 H 3.388287 7.774456 4.645837 6.937067 6.028439 43 H 2.134542 7.864244 3.942680 6.556791 4.534058 44 H 2.799572 5.165051 2.694560 3.631029 2.580169 45 H 4.099089 4.604305 3.798734 2.525952 3.094543 46 H 4.288570 7.319558 6.176969 2.624366 3.062927 47 H 4.442128 8.545725 6.759404 3.894342 2.514833 48 H 3.111811 7.776613 5.647059 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866760 10.172353 7.450354 5.536712 42 H 11.070691 12.230962 13.937818 11.672011 9.566254 43 H 9.655708 11.096936 13.091855 11.581527 9.261082 44 H 5.955855 7.009055 8.972986 8.261402 6.070458 45 H 4.829034 5.474441 7.277468 6.600983 4.538266 46 H 5.804405 6.861108 8.438380 6.353506 4.009324 47 H 5.388507 6.968956 8.867614 7.527557 5.133044 48 H 6.710701 8.105499 9.918295 8.070958 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966338 4.506569 0.000000 45 H 4.552398 7.169163 6.066640 1.778082 0.000000 46 H 3.522803 6.479794 6.126913 4.755449 4.377547 47 H 4.896045 6.910790 6.020251 4.915512 4.848512 48 H 3.518272 5.183750 4.622196 4.442342 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937479601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000018 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1395 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000050 -0.000002953 -0.000001246 2 9 -0.000001063 -0.000001284 -0.000000267 3 9 0.000000997 0.000002914 0.000000943 4 8 0.000000362 0.000000952 0.000000253 5 7 -0.000002017 0.000000744 0.000000987 6 7 -0.000002260 0.000001549 0.000001210 7 7 -0.000002914 0.000002300 0.000001652 8 7 0.000000568 -0.000000845 -0.000000482 9 7 0.000001261 0.000001270 0.000000124 10 6 -0.000002587 0.000002114 0.000001672 11 6 -0.000002551 0.000000992 0.000001128 12 6 -0.000001281 -0.000000092 0.000000306 13 6 -0.000000025 -0.000000127 -0.000000028 14 6 0.000000528 -0.000001053 -0.000000639 15 6 0.000001819 -0.000000911 -0.000000924 16 6 0.000000502 -0.000001589 -0.000000717 17 6 0.000000235 -0.000002664 -0.000001131 18 6 0.000000540 -0.000001546 -0.000000845 19 6 0.000001396 0.000000574 0.000000241 20 6 0.000000614 -0.000000930 -0.000000571 21 6 0.000000194 -0.000001473 -0.000000731 22 6 0.000000099 -0.000000822 -0.000000413 23 6 0.000000893 0.000000247 -0.000000245 24 6 0.000001410 0.000000803 -0.000000359 25 6 0.000001129 0.000000241 -0.000000266 26 6 0.000000014 0.000000406 0.000000134 27 6 0.000000369 0.000001516 0.000000590 28 6 0.000000645 0.000001844 0.000000524 29 6 0.000000053 0.000001184 0.000000493 30 6 -0.000000503 0.000000115 0.000000208 31 6 -0.000000296 -0.000000332 -0.000000025 32 1 -0.000002804 0.000002957 0.000002028 33 1 -0.000002554 0.000000808 0.000001070 34 1 0.000000532 0.000000545 0.000000104 35 1 0.000000130 -0.000001764 -0.000000738 36 1 -0.000000000 -0.000003319 -0.000001384 37 1 -0.000000287 -0.000002340 -0.000000864 38 1 0.000000039 -0.000001358 -0.000000522 39 1 0.000001901 0.000001590 0.000000156 40 1 0.000001563 0.000000598 -0.000000152 41 1 0.000000874 0.000002037 0.000000598 42 1 0.000000139 0.000001517 0.000000573 43 1 -0.000000813 -0.000000452 0.000000034 44 1 -0.000001848 -0.000000931 0.000000196 45 1 -0.000001490 -0.000000593 0.000000152 46 1 0.000002276 -0.000000192 -0.000000719 47 1 0.000002307 -0.000001635 -0.000001321 48 1 0.000001955 -0.000000614 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001258 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 0.000000089 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 88 DE= 2.96D-11 DEPred=-1.08D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00105 0.00255 0.00370 0.00430 0.00706 Eigenvalues --- 0.00903 0.00992 0.01214 0.01562 0.01664 Eigenvalues --- 0.01758 0.01807 0.01924 0.02022 0.02103 Eigenvalues --- 0.02147 0.02156 0.02177 0.02192 0.02198 Eigenvalues --- 0.02208 0.02210 0.02226 0.02234 0.02247 Eigenvalues --- 0.02261 0.02270 0.02292 0.02376 0.02488 Eigenvalues --- 0.02521 0.02889 0.03078 0.03659 0.04546 Eigenvalues --- 0.04927 0.05100 0.05460 0.05529 0.05572 Eigenvalues --- 0.05671 0.06095 0.06739 0.06903 0.08023 Eigenvalues --- 0.08472 0.08684 0.09045 0.09564 0.12863 Eigenvalues --- 0.14681 0.15589 0.15859 0.15920 0.15975 Eigenvalues --- 0.15988 0.15991 0.16000 0.16006 0.16012 Eigenvalues --- 0.16040 0.16059 0.16445 0.17906 0.18140 Eigenvalues --- 0.19169 0.20251 0.21875 0.22010 0.22048 Eigenvalues --- 0.22841 0.23026 0.23253 0.23700 0.23812 Eigenvalues --- 0.24555 0.24569 0.24818 0.24980 0.25061 Eigenvalues --- 0.25206 0.25538 0.25925 0.26341 0.27941 Eigenvalues --- 0.29294 0.30375 0.30423 0.31006 0.32885 Eigenvalues --- 0.33359 0.34055 0.34520 0.34557 0.34646 Eigenvalues --- 0.34702 0.34969 0.35084 0.35436 0.35484 Eigenvalues --- 0.35506 0.35546 0.35560 0.35623 0.35678 Eigenvalues --- 0.35870 0.36031 0.36228 0.37455 0.38603 Eigenvalues --- 0.39060 0.39707 0.41135 0.42490 0.42600 Eigenvalues --- 0.43663 0.44698 0.45738 0.45822 0.46423 Eigenvalues --- 0.46823 0.47069 0.47307 0.47662 0.48071 Eigenvalues --- 0.49331 0.49810 0.50305 0.52073 0.52997 Eigenvalues --- 0.53480 0.54249 0.55983 0.57973 0.61899 Eigenvalues --- 0.64956 0.68552 1.30025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.21549783D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05344675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 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1.98791 A40 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 -0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 0.00000 0.00000 0.00000 0.00000 1.23656 D6 -0.88328 -0.00000 0.00000 -0.00000 -0.00000 -0.88328 D7 -2.98145 0.00000 0.00000 -0.00000 -0.00000 -2.98145 D8 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 -0.00000 0.00000 0.00000 0.00000 3.08470 D10 -0.00747 0.00000 0.00000 -0.00000 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-0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D30 0.94785 -0.00000 0.00000 -0.00001 -0.00001 0.94784 D31 3.07488 0.00000 0.00000 -0.00001 -0.00001 3.07487 D32 -1.09269 -0.00000 0.00000 -0.00000 -0.00000 -1.09270 D33 3.06850 -0.00000 0.00000 -0.00000 -0.00000 3.06850 D34 -1.08765 -0.00000 0.00000 -0.00000 -0.00000 -1.08766 D35 1.02796 -0.00000 0.00000 -0.00000 -0.00000 1.02796 D36 -1.10953 -0.00000 0.00000 -0.00000 -0.00000 -1.10954 D37 1.01750 0.00000 0.00000 -0.00000 -0.00000 1.01750 D38 3.13311 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D39 -1.00977 0.00000 0.00000 -0.00000 -0.00000 -1.00977 D40 1.11330 -0.00000 0.00000 -0.00000 -0.00000 1.11329 D41 -3.10512 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D42 -3.12545 -0.00000 0.00000 -0.00000 -0.00000 -3.12546 D43 -1.00239 -0.00000 0.00000 -0.00000 -0.00000 -1.00239 D44 1.06238 -0.00000 0.00000 -0.00000 -0.00000 1.06237 D45 1.05334 -0.00000 0.00000 -0.00000 -0.00000 1.05334 D46 -3.10678 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00794 D84 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01586 -0.00000 0.00000 -0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D91 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D92 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D93 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D94 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D95 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D96 3.14079 -0.00000 0.00000 -0.00000 -0.00000 3.14079 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.711571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947349 6.664806 2 9 0 -2.011679 10.803067 2.889770 3 9 0 2.350247 9.529777 -0.057539 4 8 0 1.107030 8.410684 4.442006 5 7 0 1.134231 11.170543 5.057573 6 7 0 2.182593 10.901236 5.861210 7 7 0 2.702075 12.555203 4.412912 8 7 0 -0.483032 7.355950 6.490643 9 7 0 3.712655 4.225156 12.039507 10 6 0 3.095530 11.755700 5.439684 11 6 0 1.462562 12.152697 4.199073 12 6 0 -0.086746 10.392896 5.137864 13 6 0 -0.045011 9.172790 4.182602 14 6 0 -1.330227 8.307883 4.366044 15 6 0 -1.303504 7.079299 3.446895 16 6 0 -1.463212 7.860770 5.798675 17 6 0 -2.194712 7.255880 8.035746 18 6 0 -0.875990 7.013150 7.769638 19 6 0 2.938077 4.698436 11.320605 20 6 0 0.107489 6.424507 8.696824 21 6 0 -0.142975 6.372150 10.074302 22 6 0 0.779615 5.803990 10.938437 23 6 0 1.975777 5.285893 10.427740 24 6 0 2.242411 5.340313 9.055403 25 6 0 1.310189 5.907561 8.199316 26 6 0 0.060976 9.664509 2.744026 27 6 0 1.175187 9.353315 1.965694 28 6 0 1.265678 9.842702 0.671713 29 6 0 0.286415 10.641203 0.103397 30 6 0 -0.830072 10.957707 0.870899 31 6 0 -0.920392 10.467520 2.162840 32 1 0 4.075873 11.808416 5.891499 33 1 0 0.775107 12.536811 3.457765 34 1 0 0.974041 7.975498 5.303719 35 1 0 -2.195512 8.928138 4.118699 36 1 0 -2.751232 7.051341 8.938289 37 1 0 -1.057063 6.792748 10.479325 38 1 0 0.584423 5.766588 12.004076 39 1 0 3.171409 4.937539 8.667982 40 1 0 1.505830 5.947211 7.134051 41 1 0 1.965558 8.736559 2.373466 42 1 0 0.399750 11.002887 -0.911424 43 1 0 -1.629394 11.578496 0.483757 44 1 0 -0.934966 11.038172 4.903594 45 1 0 -0.171379 10.052846 6.171523 46 1 0 -0.415539 6.478923 3.655491 47 1 0 -2.191338 6.465064 3.611120 48 1 0 -1.283047 7.385934 2.398723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828162 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660599 4.226024 4.800402 0.000000 5 N 5.455272 3.838119 5.507738 2.827805 0.000000 6 N 5.987403 5.141110 6.077877 3.061670 1.348117 7 N 7.641802 5.254467 5.409428 4.440952 2.188837 8 N 2.555512 5.213988 7.458665 2.799586 4.384102 9 N 9.343841 12.639407 13.279069 9.057040 10.180082 10 C 7.260235 5.787328 5.977428 4.017290 2.082093 11 C 6.584144 3.950459 5.078035 3.766706 1.345158 12 C 4.072525 2.987898 5.803113 2.416295 1.449815 13 C 4.022198 2.863041 4.882981 1.405451 2.479355 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723251 3.831234 5.624571 2.928056 5.027436 16 C 1.734138 4.173686 7.184936 2.957888 4.272065 17 C 1.716966 6.252768 9.556596 5.014982 5.939357 18 C 2.539539 6.282226 8.832141 4.118083 5.355389 19 C 8.188734 11.525866 12.375361 8.027992 9.185183 20 C 3.984525 7.575258 9.555707 4.800777 6.068212 21 C 4.696682 8.645379 10.901421 6.118897 7.058569 22 C 6.071701 9.877405 11.715795 7.007544 7.969328 23 C 6.755381 10.156772 11.317767 6.807941 8.010992 24 C 6.293533 9.271138 10.030401 5.656828 7.155577 25 C 4.977565 7.949344 9.076222 4.519323 6.131923 26 C 5.240798 2.369273 3.620454 2.355725 2.961843 27 C 6.417438 3.621024 2.346354 2.650531 3.586602 28 C 7.575737 4.072242 1.343883 4.036205 4.584344 29 C 7.801798 3.615427 2.349590 4.946933 5.053994 30 C 6.868862 2.344345 3.607688 4.795048 4.629474 31 C 5.549006 1.353487 4.062822 3.679077 3.618728 32 H 8.065511 6.861442 6.600078 4.739160 3.123391 33 H 6.732176 3.330866 4.886787 4.254859 2.134255 34 H 4.165830 4.768315 5.749158 0.974487 3.208514 35 H 2.834386 2.249315 6.202166 3.358433 4.122748 36 H 2.452842 7.155905 10.634503 6.078698 6.864736 37 H 4.417749 8.636857 11.407305 6.614397 7.304947 38 H 6.771129 10.732029 12.757832 8.028031 8.818102 39 H 7.120634 9.729160 9.894325 5.846647 7.485685 40 H 4.918512 7.346164 8.078786 3.670811 5.633209 41 H 6.582535 4.511700 2.585917 2.263210 3.717501 42 H 8.834256 4.505995 2.589134 5.989905 6.016352 43 H 7.291726 2.556625 4.508636 5.761144 5.359463 44 H 4.094904 2.295664 6.138463 3.359539 2.079136 45 H 3.531282 3.836592 6.740431 2.705966 2.048108 46 H 4.207390 4.672495 5.544716 2.582348 5.136041 47 H 3.481052 4.401238 6.593749 3.918551 5.940805 48 H 4.619211 3.528290 4.881609 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480044 6.441593 0.000000 9 N 9.224017 11.339132 7.628601 0.000000 10 C 1.319563 1.359513 5.767879 10.032327 0.000000 11 C 2.201658 1.320655 5.660867 11.374587 2.088853 12 C 2.435474 3.602589 3.348149 10.005456 3.474940 13 C 3.281381 4.363512 2.969819 10.016491 4.256134 14 C 4.615290 5.856738 2.477466 10.048949 5.712046 15 C 5.708677 6.852984 3.164508 10.350893 6.722458 16 C 4.747655 6.427103 1.301697 8.885678 6.006786 17 C 6.097378 8.073802 2.308074 7.753217 7.414484 18 C 5.302286 7.401656 1.381215 6.860056 6.610101 19 C 8.297619 10.464259 6.488058 1.157923 9.187763 20 C 5.691033 7.916389 2.466482 5.385899 6.925241 21 C 6.608406 8.853011 3.731771 4.830891 7.807061 22 C 7.329972 9.584217 4.877061 3.508247 8.427490 23 C 7.240721 9.463009 5.082481 2.596094 8.245783 24 C 6.413292 8.591779 4.250744 3.508571 7.413395 25 C 5.582527 7.775947 2.869326 4.832122 6.708482 26 C 3.968323 4.256372 4.434245 11.372216 4.565980 27 C 4.311145 4.309565 5.216735 11.585270 4.639804 28 C 5.375138 4.839160 6.565202 12.913996 5.453574 29 C 6.067579 5.298181 7.223701 13.977679 6.132633 30 C 5.829455 5.251086 6.683907 13.809469 6.076261 31 C 4.847119 4.748000 5.348181 12.569041 5.340856 32 H 2.099620 2.152030 6.400551 9.769124 1.080735 33 H 3.229964 2.150778 6.133726 12.302809 3.150000 34 H 3.214239 4.975273 1.978810 8.181437 4.336949 35 H 5.108548 6.101518 3.321217 10.943660 6.142901 36 H 6.973717 8.972742 3.350893 7.706277 8.279846 37 H 6.978684 9.172698 4.068943 5.637102 8.202006 38 H 8.164163 10.401708 5.836392 3.487564 9.233978 39 H 6.664938 8.738118 4.893307 3.488211 7.544202 40 H 5.159505 7.245769 2.520733 5.647925 6.255922 41 H 4.110630 4.391336 4.985261 10.809138 4.449016 42 H 7.004100 6.004909 8.298798 14.987982 6.940499 43 H 6.626230 5.929067 7.431469 14.701853 6.849637 44 H 3.264192 3.971173 4.035063 10.905908 4.128818 45 H 2.521357 4.196575 2.733535 9.136790 3.756060 46 H 5.583218 6.871272 2.968470 9.613177 6.584475 47 H 6.623729 7.853544 3.464626 10.531478 7.699704 48 H 6.029661 6.830775 4.169500 11.308947 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550138 0.000000 14 C 4.755012 2.547398 1.559967 0.000000 15 C 5.827200 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956856 2.518806 1.506662 2.483360 17 C 7.216268 4.762574 4.810663 3.914174 4.677925 18 C 6.680771 4.355666 4.268652 3.669757 4.344335 19 C 10.414383 8.933237 8.936987 8.922581 9.254990 20 C 7.407978 5.334045 5.287203 4.936577 5.475528 21 C 8.397070 6.366945 6.524209 6.143358 6.765310 22 C 9.283939 7.446830 7.594084 7.342838 7.879657 23 C 9.285078 7.636640 7.628453 7.536992 7.918471 24 C 8.402421 6.804460 6.607902 6.600023 6.859515 25 C 7.418010 5.607329 5.350913 5.237110 5.548862 26 C 3.205103 2.506557 1.523982 2.531170 3.006517 27 C 3.592646 3.568734 2.536958 3.623769 3.675461 28 C 4.221031 4.698752 3.806972 4.768907 4.683881 29 C 4.521338 5.054381 4.348103 5.121335 5.137508 30 C 4.214370 4.367899 3.843128 4.414494 4.679951 31 C 3.558726 3.090518 2.553832 3.112251 3.643572 32 H 3.132447 4.460835 5.181557 6.618660 7.568246 33 H 1.081515 2.856903 3.537601 4.810534 5.839965 34 H 4.348320 2.645107 1.931030 2.509854 3.072162 35 H 4.877063 2.762447 2.165317 1.092984 2.159909 36 H 8.138800 5.719153 5.868623 4.950109 5.679094 37 H 8.632447 6.514123 6.807171 6.304163 7.042579 38 H 10.122825 8.306507 8.554171 8.274274 8.860746 39 H 8.657356 7.268991 6.957107 7.080298 7.202203 40 H 6.864694 5.126907 4.639021 4.612793 4.771698 41 H 3.905872 3.820641 2.739645 3.875091 3.819101 42 H 5.344979 6.099397 5.431037 6.173129 6.106600 43 H 4.867594 5.044415 4.688193 5.085131 5.397145 44 H 2.736175 1.091211 2.188950 2.810635 4.234439 45 H 3.312053 1.091443 2.178594 2.765426 4.188949 46 H 6.001204 4.198180 2.769847 2.164863 1.091992 47 H 6.785708 4.710427 3.502155 2.169655 1.092018 48 H 5.788061 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438171 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722157 1.400441 26 C 3.861024 6.236339 5.758852 10.319753 6.777579 27 C 4.886776 7.252653 6.585549 10.596699 7.417951 28 C 6.136827 8.537853 7.935594 11.944007 8.799311 29 C 6.574815 8.974328 8.560677 12.968174 9.573898 30 C 5.854474 8.179291 7.946964 12.750442 9.092526 31 C 4.506562 6.813923 6.585653 11.490639 7.752125 32 H 6.802498 8.040125 7.144434 9.017849 7.252889 33 H 5.688171 7.593811 7.199250 11.311181 8.077977 34 H 2.489647 4.245328 3.229470 7.127376 3.830097 35 H 2.120816 4.259074 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734925 2.724660 4.588577 2.160808 38 H 6.861881 5.068454 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673579 3.405806 40 H 3.776261 4.027366 2.685752 4.597609 2.150682 41 H 4.924990 7.180646 6.337444 9.864255 6.984473 42 H 7.639958 10.041073 9.638793 13.993275 10.647319 43 H 6.488256 8.719928 8.630994 13.624768 9.850626 44 H 3.343067 5.069820 4.941507 9.816860 6.063102 45 H 2.571584 3.923293 3.505738 8.053041 4.429419 46 H 2.756874 4.791216 4.174160 8.553996 5.068684 47 H 2.695099 4.494743 4.395885 9.426984 5.581275 48 H 3.437675 5.711749 5.399203 10.229395 6.521044 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086716 9.048657 7.955552 6.740577 27 C 8.739246 9.657344 9.422902 8.216272 7.123867 28 C 10.121153 11.043237 10.791146 9.566179 8.494241 29 C 10.854867 11.876024 11.752674 10.586017 9.433948 30 C 10.305439 11.423975 11.461914 10.391409 9.153709 31 C 8.942464 10.082144 10.175737 9.154179 7.887189 32 H 8.052796 8.508233 8.217737 7.430225 6.913401 33 H 9.089801 10.064360 10.129066 9.234507 8.167960 34 H 5.155280 6.041795 5.873077 4.756899 3.574050 35 H 6.798176 8.069728 8.394618 7.545774 6.169705 36 H 2.924863 4.245392 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130451 8.762336 7.500628 6.509475 42 H 11.934172 12.945733 12.796270 11.610245 10.478398 43 H 11.013358 12.183948 12.307596 11.286227 10.016512 44 H 7.009653 8.170421 8.489837 7.732971 6.498128 45 H 5.364701 6.456054 6.741625 6.029188 4.846687 46 H 6.425483 7.411155 7.280458 6.125371 4.893969 47 H 6.780645 7.934302 8.075989 7.110795 5.798538 48 H 7.825730 8.926580 8.916009 7.805434 6.523599 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533744 5.463830 6.245590 7.016017 7.070956 33 H 3.044590 3.538501 3.906529 3.883804 3.429584 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742937 4.022166 4.969706 5.021673 4.065929 36 H 7.287390 8.326640 9.605392 10.008483 9.166970 37 H 8.326576 9.166317 10.530272 11.147889 10.474744 38 H 10.060632 10.676269 12.062391 12.863780 12.365118 39 H 8.192209 8.270710 9.572501 10.686772 10.632440 40 H 5.931123 6.198611 7.549460 8.541114 8.353956 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990332 4.917398 4.969029 4.034862 45 H 3.457243 4.471194 5.688339 6.113746 5.417496 46 H 3.347505 3.694313 4.800462 5.516764 5.290113 47 H 4.007645 4.731058 5.656812 5.990285 5.435595 48 H 2.667870 3.178209 3.938816 4.281180 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376798 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434431 4.965693 4.924703 0.000000 35 H 2.796608 7.125243 4.720586 3.515375 0.000000 36 H 7.805701 8.861267 8.518309 5.286002 5.201889 37 H 9.093215 8.517753 9.254913 5.684292 6.805404 38 H 11.009685 9.276719 10.904665 7.065824 8.938826 39 H 9.467861 7.465646 9.520376 5.037448 8.088554 40 H 7.143717 6.519416 7.581020 2.783318 5.628340 41 H 3.371838 5.125064 4.127322 3.185703 4.516309 42 H 3.388287 7.774478 4.645818 6.937067 6.028441 43 H 2.134543 7.864261 3.942679 6.556791 4.534059 44 H 2.799570 5.165049 2.694567 3.631030 2.580171 45 H 4.099087 4.604301 3.798737 2.525954 3.094539 46 H 4.288565 7.319563 6.176952 2.624371 3.062927 47 H 4.442125 8.545728 6.759395 3.894345 2.514833 48 H 3.111805 7.776622 5.647043 3.725726 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866769 10.172360 7.450340 5.536694 42 H 11.070693 12.230975 13.937829 11.671999 9.566239 43 H 9.655712 11.096952 13.091869 11.581518 9.261070 44 H 5.955872 7.009088 8.973015 8.261396 6.070446 45 H 4.829045 5.474472 7.277494 6.600977 4.538252 46 H 5.804402 6.861104 8.438377 6.353513 4.009333 47 H 5.388500 6.968945 8.867605 7.527565 5.133056 48 H 6.710697 8.105497 9.918293 8.070962 5.680765 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484641 5.966334 4.506567 0.000000 45 H 4.552400 7.169163 6.066638 1.778082 0.000000 46 H 3.522801 6.479788 6.126907 4.755451 4.377551 47 H 4.896046 6.910787 6.020247 4.915514 4.848513 48 H 3.518275 5.183746 4.622188 4.442340 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936111628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000014 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1652 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3235 490. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000082 -0.000002973 -0.000001178 2 9 -0.000001041 -0.000001292 -0.000000287 3 9 0.000000942 0.000002928 0.000000976 4 8 0.000000512 0.000000915 0.000000213 5 7 -0.000002268 0.000000740 0.000000941 6 7 -0.000001947 0.000001459 0.000001328 7 7 -0.000003114 0.000002236 0.000001895 8 7 0.000000709 -0.000000917 -0.000000604 9 7 0.000001280 0.000001247 0.000000158 10 6 -0.000002508 0.000002138 0.000001443 11 6 -0.000002440 0.000001190 0.000001082 12 6 -0.000001193 -0.000000215 0.000000193 13 6 -0.000000203 -0.000000243 0.000000269 14 6 0.000000717 -0.000000936 -0.000000583 15 6 0.000001702 -0.000000957 -0.000000926 16 6 0.000000293 -0.000001547 -0.000000710 17 6 0.000000152 -0.000002638 -0.000001139 18 6 0.000000365 -0.000001480 -0.000000753 19 6 0.000001040 0.000000837 -0.000000118 20 6 0.000000523 -0.000000890 -0.000000551 21 6 0.000000213 -0.000001474 -0.000000552 22 6 0.000000294 -0.000000852 -0.000000520 23 6 0.000001069 0.000000134 -0.000000124 24 6 0.000001286 0.000000784 -0.000000158 25 6 0.000001440 0.000000053 -0.000000270 26 6 0.000000067 0.000000371 0.000000092 27 6 0.000000564 0.000001404 0.000000487 28 6 0.000000619 0.000001878 0.000000439 29 6 0.000000075 0.000001204 0.000000517 30 6 -0.000000405 0.000000099 0.000000185 31 6 -0.000000583 -0.000000156 -0.000000165 32 1 -0.000002807 0.000002921 0.000002044 33 1 -0.000002584 0.000000906 0.000001114 34 1 0.000000454 0.000000557 0.000000063 35 1 0.000000130 -0.000001754 -0.000000751 36 1 0.000000025 -0.000003322 -0.000001390 37 1 -0.000000278 -0.000002284 -0.000000840 38 1 0.000000020 -0.000001285 -0.000000533 39 1 0.000001856 0.000001563 0.000000121 40 1 0.000001556 0.000000556 -0.000000214 41 1 0.000000850 0.000002032 0.000000638 42 1 0.000000149 0.000001511 0.000000605 43 1 -0.000000821 -0.000000457 0.000000072 44 1 -0.000001903 -0.000000938 0.000000197 45 1 -0.000001530 -0.000000609 0.000000186 46 1 0.000002324 -0.000000186 -0.000000707 47 1 0.000002348 -0.000001617 -0.000001330 48 1 0.000001971 -0.000000639 -0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000060 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 89 DE= -1.86D-11 DEPred=-1.71D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00265 0.00320 0.00452 0.00495 Eigenvalues --- 0.00739 0.00987 0.01008 0.01514 0.01653 Eigenvalues --- 0.01760 0.01788 0.01903 0.02010 0.02103 Eigenvalues --- 0.02145 0.02154 0.02172 0.02190 0.02198 Eigenvalues --- 0.02209 0.02210 0.02228 0.02234 0.02244 Eigenvalues --- 0.02260 0.02268 0.02290 0.02378 0.02487 Eigenvalues --- 0.02530 0.02703 0.02908 0.03648 0.04553 Eigenvalues --- 0.04886 0.05059 0.05171 0.05444 0.05565 Eigenvalues --- 0.05663 0.06006 0.06746 0.06951 0.07889 Eigenvalues --- 0.08283 0.08516 0.08987 0.09422 0.12729 Eigenvalues --- 0.14288 0.15503 0.15815 0.15918 0.15970 Eigenvalues --- 0.15987 0.15991 0.15998 0.16005 0.16011 Eigenvalues --- 0.16033 0.16055 0.16338 0.17849 0.18032 Eigenvalues --- 0.19065 0.20058 0.21880 0.22032 0.22049 Eigenvalues --- 0.22688 0.22981 0.23161 0.23627 0.23724 Eigenvalues --- 0.24508 0.24581 0.24822 0.24951 0.25055 Eigenvalues --- 0.25213 0.25428 0.25923 0.26379 0.27775 Eigenvalues --- 0.29287 0.30026 0.30379 0.30993 0.32985 Eigenvalues --- 0.33347 0.33972 0.34534 0.34560 0.34678 Eigenvalues --- 0.34718 0.34980 0.35100 0.35433 0.35482 Eigenvalues --- 0.35503 0.35545 0.35559 0.35596 0.35656 Eigenvalues --- 0.35865 0.36023 0.36198 0.37195 0.38616 Eigenvalues --- 0.39078 0.39350 0.41179 0.42381 0.42562 Eigenvalues --- 0.43800 0.44609 0.45684 0.45821 0.46535 Eigenvalues --- 0.46769 0.47079 0.47272 0.47617 0.48059 Eigenvalues --- 0.49277 0.49684 0.50209 0.51001 0.52187 Eigenvalues --- 0.53483 0.54143 0.55895 0.58307 0.61819 Eigenvalues --- 0.64917 0.68508 1.30070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.81455036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16940287D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 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D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.050497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947341 6.664799 2 9 0 -2.011673 10.803073 2.889778 3 9 0 2.350248 9.529781 -0.057540 4 8 0 1.107031 8.410672 4.442000 5 7 0 1.134232 11.170536 5.057576 6 7 0 2.182609 10.901216 5.861189 7 7 0 2.702058 12.555217 4.412917 8 7 0 -0.483035 7.355941 6.490638 9 7 0 3.712657 4.225179 12.039516 10 6 0 3.095536 11.755692 5.439665 11 6 0 1.462543 12.152710 4.199092 12 6 0 -0.086740 10.392883 5.137871 13 6 0 -0.045008 9.172782 4.182602 14 6 0 -1.330227 8.307877 4.366039 15 6 0 -1.303506 7.079295 3.446887 16 6 0 -1.463214 7.860761 5.798670 17 6 0 -2.194715 7.255873 8.035741 18 6 0 -0.875993 7.013143 7.769633 19 6 0 2.938077 4.698454 11.320612 20 6 0 0.107486 6.424505 8.696822 21 6 0 -0.142973 6.372166 10.074302 22 6 0 0.779619 5.804012 10.938439 23 6 0 1.975776 5.285904 10.427744 24 6 0 2.242404 5.340305 9.055404 25 6 0 1.310182 5.907547 8.199315 26 6 0 0.060979 9.664508 2.744028 27 6 0 1.175188 9.353313 1.965693 28 6 0 1.265680 9.842707 0.671714 29 6 0 0.286420 10.641214 0.103403 30 6 0 -0.830065 10.957718 0.870907 31 6 0 -0.920387 10.467525 2.162846 32 1 0 4.075886 11.808402 5.891463 33 1 0 0.775073 12.536840 3.457806 34 1 0 0.974041 7.975484 5.303713 35 1 0 -2.195510 8.928135 4.118695 36 1 0 -2.751236 7.051334 8.938284 37 1 0 -1.057057 6.792773 10.479324 38 1 0 0.584432 5.766624 12.004080 39 1 0 3.171399 4.937522 8.667985 40 1 0 1.505819 5.947183 7.134048 41 1 0 1.965557 8.736553 2.373462 42 1 0 0.399756 11.002904 -0.911415 43 1 0 -1.629386 11.578513 0.483769 44 1 0 -0.934965 11.038157 4.903610 45 1 0 -0.171366 10.052825 6.171528 46 1 0 -0.415541 6.478918 3.655483 47 1 0 -2.191340 6.465061 3.611111 48 1 0 -1.283046 7.385933 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828161 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455273 3.838111 5.507739 2.827812 0.000000 6 N 5.987416 5.141101 6.077852 3.061662 1.348118 7 N 7.641802 5.254448 5.409439 4.440970 2.188837 8 N 2.555512 5.213986 7.458667 2.799587 4.384102 9 N 9.343841 12.639396 13.279071 9.057035 10.180065 10 C 7.260245 5.787312 5.977407 4.017293 2.082093 11 C 6.584137 3.950443 5.078060 3.766729 1.345158 12 C 4.072523 2.987899 5.803115 2.416296 1.449815 13 C 4.022198 2.863043 4.882981 1.405451 2.479356 14 C 2.842614 2.978207 5.882771 2.440607 3.840129 15 C 3.723252 3.831239 5.624571 2.928054 5.027438 16 C 1.734138 4.173686 7.184936 2.957890 4.272066 17 C 1.716966 6.252764 9.556597 5.014984 5.939355 18 C 2.539539 6.282222 8.832142 4.118084 5.355387 19 C 8.188734 11.525856 12.375362 8.027988 9.185168 20 C 3.984525 7.575252 9.555709 4.800777 6.068206 21 C 4.696681 8.645366 10.901417 6.118892 7.058551 22 C 6.071701 9.877391 11.715792 7.007538 7.969308 23 C 6.755381 10.156763 11.317769 6.807938 8.010979 24 C 6.293533 9.271136 10.030409 5.656830 7.155576 25 C 4.977565 7.949344 9.076230 4.519327 6.131926 26 C 5.240798 2.369274 3.620454 2.355725 2.961841 27 C 6.417438 3.621025 2.346354 2.650531 3.586602 28 C 7.575737 4.072242 1.343883 4.036205 4.584343 29 C 7.801797 3.615427 2.349589 4.946933 5.053988 30 C 6.868861 2.344345 3.607687 4.795049 4.629466 31 C 5.549005 1.353488 4.062822 3.679078 3.618722 32 H 8.065526 6.861427 6.600044 4.739158 3.123391 33 H 6.732161 3.330850 4.886843 4.254891 2.134256 34 H 4.165833 4.768315 5.749158 0.974487 3.208520 35 H 2.834387 2.249316 6.202163 3.358433 4.122746 36 H 2.452842 7.155901 10.634504 6.078699 6.864734 37 H 4.417748 8.636840 11.407297 6.614390 7.304923 38 H 6.771129 10.732011 12.757826 8.028023 8.818075 39 H 7.120634 9.729162 9.894337 5.846651 7.485690 40 H 4.918513 7.346172 8.078800 3.670822 5.633225 41 H 6.582535 4.511701 2.585917 2.263209 3.717505 42 H 8.834255 4.505995 2.589134 5.989905 6.016346 43 H 7.291724 2.556625 4.508636 5.761144 5.359453 44 H 4.094890 2.295666 6.138471 3.359540 2.079135 45 H 3.531285 3.836597 6.740430 2.705963 2.048109 46 H 4.207391 4.672500 5.544717 2.582345 5.136043 47 H 3.481053 4.401243 6.593748 3.918549 5.940806 48 H 4.619212 3.528298 4.881608 3.307200 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480049 6.441600 0.000000 9 N 9.224003 11.339129 7.628600 0.000000 10 C 1.319563 1.359513 5.767887 10.032322 0.000000 11 C 2.201658 1.320655 5.660871 11.374577 2.088853 12 C 2.435475 3.602588 3.348141 10.005433 3.474940 13 C 3.281374 4.363518 2.969816 10.016482 4.256130 14 C 4.615289 5.856741 2.477466 10.048948 5.712046 15 C 5.708671 6.852991 3.164510 10.350900 6.722456 16 C 4.747662 6.427108 1.301697 8.885677 6.006793 17 C 6.097390 8.073802 2.308074 7.753217 7.414495 18 C 5.302293 7.401660 1.381215 6.860055 6.610111 19 C 8.297607 10.464257 6.488057 1.157923 9.187760 20 C 5.691036 7.916393 2.466482 5.385898 6.925249 21 C 6.608400 8.853000 3.731769 4.830890 7.807058 22 C 7.329961 9.584204 4.877059 3.508247 8.427483 23 C 7.240713 9.463009 5.082480 2.596094 8.245784 24 C 6.413292 8.591794 4.250745 3.508571 7.413407 25 C 5.582534 7.775965 2.869328 4.832121 6.708498 26 C 3.968307 4.256371 4.434244 11.372210 4.565966 27 C 4.311123 4.309574 5.216735 11.585267 4.639788 28 C 5.375114 4.839163 6.565203 12.913994 5.453553 29 C 6.067555 5.298172 7.223701 13.977675 6.132608 30 C 5.829435 5.251070 6.683907 13.809462 6.076237 31 C 4.847104 4.747988 5.348179 12.569033 5.340838 32 H 2.099620 2.152030 6.400562 9.769123 1.080735 33 H 3.229965 2.150778 6.133728 12.302798 3.150000 34 H 3.214237 4.975291 1.978812 8.181433 4.336957 35 H 5.108548 6.101513 3.321217 10.943658 6.142898 36 H 6.973731 8.972741 3.350893 7.706277 8.279858 37 H 6.978675 9.172676 4.068940 5.637101 8.201996 38 H 8.164148 10.401686 5.836390 3.487564 9.233965 39 H 6.664942 8.738144 4.893309 3.488211 7.544220 40 H 5.159521 7.245803 2.520737 5.647924 6.255950 41 H 4.110610 4.391356 4.985262 10.809138 4.449005 42 H 7.004076 6.004897 8.298798 14.987978 6.940471 43 H 6.626211 5.929044 7.431468 14.701844 6.849611 44 H 3.264196 3.971169 4.035048 10.905879 4.128819 45 H 2.521364 4.196575 2.733524 9.136760 3.756065 46 H 5.583210 6.871284 2.968473 9.613188 6.584474 47 H 6.623726 7.853549 3.464629 10.531490 7.699704 48 H 6.029652 6.830781 4.169502 11.308955 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956852 2.518805 1.506662 2.483360 17 C 7.216261 4.762567 4.810661 3.914175 4.677928 18 C 6.680768 4.355655 4.268649 3.669757 4.344338 19 C 10.414373 8.933214 8.936979 8.922580 9.254997 20 C 7.407975 5.334030 5.287198 4.936577 5.475533 21 C 8.397051 6.366921 6.524199 6.143356 6.765316 22 C 9.283919 7.446805 7.594073 7.342835 7.879664 23 C 9.285071 7.636620 7.628446 7.536992 7.918478 24 C 8.402430 6.804449 6.607900 6.600025 6.859521 25 C 7.418022 5.607322 5.350913 5.237112 5.548867 26 C 3.205113 2.506559 1.523983 2.531169 3.006519 27 C 3.592669 3.568736 2.536958 3.623769 3.675461 28 C 4.221050 4.698754 3.806972 4.768907 4.683882 29 C 4.521344 5.054382 4.348103 5.121335 5.137511 30 C 4.214365 4.367900 3.843128 4.414495 4.679956 31 C 3.558722 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460836 5.181551 6.618659 7.568241 33 H 1.081515 2.856902 3.537619 4.810540 5.839983 34 H 4.348338 2.645105 1.931029 2.509854 3.072162 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138790 5.719145 5.868621 4.950110 5.679097 37 H 8.632417 6.514094 6.807157 6.304159 7.042585 38 H 10.122796 8.306477 8.554158 8.274270 8.860754 39 H 8.657374 7.268984 6.957108 7.080301 7.202209 40 H 6.864722 5.126911 4.639028 4.612798 4.771702 41 H 3.905903 3.820642 2.739645 3.875089 3.819099 42 H 5.344984 6.099399 5.431038 6.173130 6.106603 43 H 4.867582 5.044416 4.688194 5.085132 5.397150 44 H 2.736169 1.091211 2.188949 2.810630 4.234436 45 H 3.312051 1.091443 2.178593 2.765428 4.188949 46 H 6.001219 4.198179 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092017 48 H 5.788073 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487234 3.722156 1.400442 26 C 3.861024 6.236337 5.758851 10.319747 6.777576 27 C 4.886777 7.252653 6.585549 10.596697 7.417951 28 C 6.136827 8.537853 7.935594 11.944006 8.799311 29 C 6.574816 8.974327 8.560677 12.968171 9.573897 30 C 5.854474 8.179289 7.946962 12.750436 9.092523 31 C 4.506562 6.813921 6.585650 11.490631 7.752121 32 H 6.802508 8.040143 7.144449 9.017851 7.252903 33 H 5.688170 7.593796 7.199243 11.311171 8.077970 34 H 2.489650 4.245331 3.229472 7.127372 3.830097 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818100 2.734927 2.724660 4.588576 2.160809 38 H 6.861878 5.068455 4.649429 2.673530 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776264 4.027366 2.685753 4.597608 2.150682 41 H 4.924990 7.180646 6.337445 9.864255 6.984474 42 H 7.639958 10.041072 9.638793 13.993271 10.647318 43 H 6.488255 8.719925 8.630991 13.624760 9.850622 44 H 3.343056 5.069801 4.941488 9.816832 6.063080 45 H 2.571583 3.923286 3.505725 8.053012 4.429399 46 H 2.756875 4.791220 4.174164 8.554006 5.068690 47 H 2.695099 4.494747 4.395889 9.426995 5.581282 48 H 3.437676 5.711752 5.399206 10.229402 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038286 9.086707 9.048653 7.955553 6.740580 27 C 8.739241 9.657338 9.422901 8.216276 7.123873 28 C 10.121147 11.043231 10.791145 9.566185 8.494247 29 C 10.854860 11.876017 11.752671 10.586021 9.433953 30 C 10.305429 11.423965 11.461909 10.391410 9.153712 31 C 8.942454 10.082133 10.175731 9.154180 7.887192 32 H 8.052800 8.508234 8.217743 7.430240 6.913421 33 H 9.089776 10.064336 10.129057 9.234516 8.167972 34 H 5.155276 6.041790 5.873074 4.756900 3.574054 35 H 6.798172 8.069724 8.394616 7.545774 6.169707 36 H 2.924866 4.245393 5.261167 5.279941 4.283624 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327014 9.130448 8.762336 7.500633 6.509481 42 H 11.934164 12.945726 12.796267 11.610249 10.478403 43 H 11.013346 12.183935 12.307589 11.286227 10.016514 44 H 7.009620 8.170387 8.489810 7.732955 6.498115 45 H 5.364672 6.456023 6.741598 6.029170 4.846673 46 H 6.425491 7.411165 7.280467 6.125379 4.893975 47 H 6.780655 7.934313 8.075999 7.110802 5.798542 48 H 7.825735 8.926586 8.916016 7.805441 6.523604 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533725 5.463806 6.245558 7.015982 7.070926 33 H 3.044619 3.538550 3.906578 3.883838 3.429598 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969704 5.021671 4.065928 36 H 7.287389 8.326640 9.605392 10.008482 9.166968 37 H 8.326564 9.166307 10.530262 11.147877 10.474730 38 H 10.060619 10.676260 12.062382 12.863768 12.365104 39 H 8.192214 8.270718 9.572510 10.686780 10.632446 40 H 5.931134 6.198623 7.549473 8.541126 8.353966 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347507 3.694314 4.800464 5.516768 5.290117 47 H 4.007646 4.731058 5.656813 5.990289 5.435600 48 H 2.667873 3.178209 3.938817 4.281185 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972132 4.165173 0.000000 34 H 4.434431 4.965698 4.924726 0.000000 35 H 2.796606 7.125241 4.720581 3.515376 0.000000 36 H 7.805699 8.861287 8.518290 5.286005 5.201889 37 H 9.093200 8.517753 9.254875 5.684287 6.805399 38 H 11.009670 9.276714 10.904630 7.065817 8.938821 39 H 9.467866 7.465666 9.520397 5.037451 8.088556 40 H 7.143726 6.519445 7.581050 2.783329 5.628345 41 H 3.371838 5.125044 4.127376 3.185702 4.516306 42 H 3.388287 7.774440 4.645850 6.937067 6.028439 43 H 2.134542 7.864231 3.942678 6.556791 4.534058 44 H 2.799575 5.165052 2.694555 3.631026 2.580166 45 H 4.099090 4.604307 3.798731 2.525947 3.094545 46 H 4.288569 7.319558 6.176977 2.624368 3.062927 47 H 4.442129 8.545725 6.759408 3.894344 2.514834 48 H 3.111811 7.776611 5.647068 3.725725 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304756 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753623 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866762 10.172354 7.450350 5.536707 42 H 11.070692 12.230963 13.937817 11.672008 9.566252 43 H 9.655709 11.096936 13.091852 11.581523 9.261079 44 H 5.955853 7.009049 8.972976 8.261385 6.070444 45 H 4.829039 5.474440 7.277459 6.600963 4.538248 46 H 5.804405 6.861112 8.438387 6.353520 4.009337 47 H 5.388504 6.968956 8.867618 7.527571 5.133057 48 H 6.710700 8.105501 9.918299 8.070969 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522800 6.479792 6.126912 4.755447 4.377547 47 H 4.896043 6.910791 6.020253 4.915510 4.848513 48 H 3.518272 5.183750 4.622196 4.442341 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937627857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000021 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000015 -0.000002938 -0.000001285 2 9 -0.000000979 -0.000001333 -0.000000284 3 9 0.000001132 0.000002890 0.000000851 4 8 0.000000335 0.000000917 0.000000320 5 7 -0.000001955 0.000000798 0.000000977 6 7 -0.000002320 0.000001620 0.000001039 7 7 -0.000002684 0.000002329 0.000001559 8 7 0.000000622 -0.000000855 -0.000000526 9 7 0.000001318 0.000001221 0.000000177 10 6 -0.000002643 0.000002100 0.000001893 11 6 -0.000002724 0.000000814 0.000001212 12 6 -0.000001315 -0.000000179 0.000000297 13 6 -0.000000058 0.000000123 -0.000000262 14 6 0.000000423 -0.000001187 -0.000000658 15 6 0.000001927 -0.000000836 -0.000000883 16 6 0.000000455 -0.000001556 -0.000000739 17 6 0.000000168 -0.000002651 -0.000001142 18 6 0.000000539 -0.000001533 -0.000000837 19 6 0.000001084 0.000000772 -0.000000052 20 6 0.000000671 -0.000000965 -0.000000545 21 6 0.000000177 -0.000001406 -0.000000722 22 6 0.000000491 -0.000001023 -0.000000459 23 6 0.000000918 0.000000220 -0.000000132 24 6 0.000001455 0.000000730 -0.000000011 25 6 0.000001064 0.000000219 -0.000000292 26 6 -0.000000024 0.000000442 0.000000136 27 6 0.000000308 0.000001585 0.000000620 28 6 0.000000521 0.000001839 0.000000733 29 6 0.000000086 0.000001174 0.000000410 30 6 -0.000000547 0.000000107 0.000000236 31 6 -0.000000235 -0.000000396 0.000000177 32 1 -0.000002793 0.000002997 0.000002021 33 1 -0.000002581 0.000000799 0.000001029 34 1 0.000000587 0.000000490 0.000000128 35 1 0.000000124 -0.000001778 -0.000000740 36 1 0.000000020 -0.000003320 -0.000001360 37 1 -0.000000323 -0.000002307 -0.000000898 38 1 0.000000024 -0.000001341 -0.000000581 39 1 0.000001829 0.000001615 0.000000144 40 1 0.000001520 0.000000627 -0.000000187 41 1 0.000000885 0.000002048 0.000000557 42 1 0.000000120 0.000001527 0.000000553 43 1 -0.000000811 -0.000000450 0.000000001 44 1 -0.000001822 -0.000000902 0.000000148 45 1 -0.000001473 -0.000000592 0.000000155 46 1 0.000002245 -0.000000208 -0.000000730 47 1 0.000002273 -0.000001642 -0.000001312 48 1 0.000001952 -0.000000602 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000096 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 90 DE= 1.32D-11 DEPred=-1.05D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00098 0.00255 0.00329 0.00392 0.00722 Eigenvalues --- 0.00916 0.01007 0.01151 0.01486 0.01658 Eigenvalues --- 0.01765 0.01819 0.01917 0.02021 0.02103 Eigenvalues --- 0.02145 0.02154 0.02174 0.02192 0.02199 Eigenvalues --- 0.02209 0.02210 0.02226 0.02234 0.02244 Eigenvalues --- 0.02259 0.02269 0.02292 0.02369 0.02487 Eigenvalues --- 0.02522 0.02846 0.03022 0.03654 0.04562 Eigenvalues --- 0.04908 0.05100 0.05426 0.05491 0.05575 Eigenvalues --- 0.05668 0.06057 0.06739 0.06923 0.07968 Eigenvalues --- 0.08475 0.08748 0.09141 0.09537 0.12821 Eigenvalues --- 0.14551 0.15559 0.15838 0.15919 0.15973 Eigenvalues --- 0.15987 0.15990 0.15999 0.16006 0.16012 Eigenvalues --- 0.16038 0.16056 0.16410 0.17940 0.18111 Eigenvalues --- 0.19165 0.20121 0.21946 0.22016 0.22137 Eigenvalues --- 0.22814 0.23034 0.23165 0.23675 0.23797 Eigenvalues --- 0.24553 0.24579 0.24792 0.24972 0.25063 Eigenvalues --- 0.25219 0.25450 0.25922 0.26312 0.27893 Eigenvalues --- 0.29332 0.30347 0.30425 0.31053 0.33152 Eigenvalues --- 0.33355 0.34070 0.34523 0.34566 0.34651 Eigenvalues --- 0.34701 0.34976 0.35095 0.35441 0.35482 Eigenvalues --- 0.35504 0.35546 0.35562 0.35623 0.35667 Eigenvalues --- 0.35867 0.36031 0.36232 0.37514 0.38607 Eigenvalues --- 0.39213 0.39418 0.41294 0.42332 0.42558 Eigenvalues --- 0.43708 0.44728 0.45710 0.45816 0.46577 Eigenvalues --- 0.46798 0.47103 0.47281 0.47645 0.48065 Eigenvalues --- 0.49486 0.49789 0.50167 0.52283 0.52530 Eigenvalues --- 0.53487 0.54185 0.55918 0.58332 0.62159 Eigenvalues --- 0.64933 0.68451 1.30113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.51861012D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.78740629D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.020978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947402 6.664827 2 9 0 -2.011687 10.803050 2.889752 3 9 0 2.350264 9.529772 -0.057527 4 8 0 1.107038 8.410711 4.442023 5 7 0 1.134210 11.170572 5.057568 6 7 0 2.182567 10.901287 5.861219 7 7 0 2.702050 12.555233 4.412896 8 7 0 -0.483028 7.355949 6.490646 9 7 0 3.712636 4.225076 12.039482 10 6 0 3.095502 11.755748 5.439685 11 6 0 1.462542 12.152713 4.199053 12 6 0 -0.086759 10.392916 5.137860 13 6 0 -0.045009 9.172802 4.182607 14 6 0 -1.330219 8.307884 4.366049 15 6 0 -1.303477 7.079291 3.446912 16 6 0 -1.463204 7.860784 5.798684 17 6 0 -2.194696 7.255927 8.035766 18 6 0 -0.875982 7.013167 7.769647 19 6 0 2.938062 4.698374 11.320587 20 6 0 0.107492 6.424506 8.696827 21 6 0 -0.142961 6.372160 10.074308 22 6 0 0.779624 5.803979 10.938435 23 6 0 1.975769 5.285852 10.427729 24 6 0 2.242391 5.340262 9.055389 25 6 0 1.310175 5.907530 8.199309 26 6 0 0.060979 9.664510 2.744027 27 6 0 1.175196 9.353318 1.965703 28 6 0 1.265689 9.842695 0.671717 29 6 0 0.286421 10.641180 0.103390 30 6 0 -0.830072 10.957681 0.870884 31 6 0 -0.920393 10.467507 2.162829 32 1 0 4.075841 11.808480 5.891507 33 1 0 0.775091 12.536810 3.457733 34 1 0 0.974044 7.975515 5.303731 35 1 0 -2.195508 8.928128 4.118693 36 1 0 -2.751212 7.051404 8.938315 37 1 0 -1.057035 6.792780 10.479337 38 1 0 0.584440 5.766584 12.004076 39 1 0 3.171376 4.937465 8.667961 40 1 0 1.505807 5.947172 7.134042 41 1 0 1.965571 8.736574 2.373484 42 1 0 0.399756 11.002856 -0.911434 43 1 0 -1.629399 11.578460 0.483732 44 1 0 -0.934986 11.038182 4.903584 45 1 0 -0.171392 10.052870 6.171520 46 1 0 -0.415505 6.478928 3.655519 47 1 0 -2.191304 6.465048 3.611139 48 1 0 -1.283017 7.385917 2.398737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828148 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660590 4.226024 4.800401 0.000000 5 N 5.455237 3.838121 5.507741 2.827802 0.000000 6 N 5.987366 5.141112 6.077888 3.061674 1.348118 7 N 7.641767 5.254467 5.409422 4.440942 2.188837 8 N 2.555513 5.213995 7.458661 2.799588 4.384121 9 N 9.343841 12.639430 13.279062 9.057045 10.180143 10 C 7.260199 5.787329 5.977432 4.017287 2.082093 11 C 6.584111 3.950459 5.078025 3.766695 1.345158 12 C 4.072492 2.987900 5.803115 2.416294 1.449815 13 C 4.022184 2.863042 4.882980 1.405450 2.479354 14 C 2.842614 2.978205 5.882770 2.440607 3.840129 15 C 3.723274 3.831236 5.624568 2.928055 5.027436 16 C 1.734137 4.173686 7.184933 2.957887 4.272062 17 C 1.716966 6.252763 9.556590 5.014974 5.939337 18 C 2.539539 6.282231 8.832135 4.118080 5.355395 19 C 8.188733 11.525887 12.375354 8.027997 9.185240 20 C 3.984525 7.575269 9.555701 4.800777 6.068237 21 C 4.696683 8.645391 10.901411 6.118891 7.058583 22 C 6.071702 9.877420 11.715785 7.007541 7.969357 23 C 6.755381 10.156790 11.317760 6.807945 8.011041 24 C 6.293532 9.271156 10.030397 5.656840 7.155638 25 C 4.977563 7.949358 9.076220 4.519334 6.131975 26 C 5.240788 2.369273 3.620454 2.355725 2.961844 27 C 6.417431 3.621024 2.346354 2.650531 3.586603 28 C 7.575732 4.072242 1.343883 4.036206 4.584347 29 C 7.801791 3.615427 2.349590 4.946933 5.053997 30 C 6.868853 2.344345 3.607688 4.795048 4.629477 31 C 5.548995 1.353488 4.062822 3.679077 3.618730 32 H 8.065474 6.861445 6.600086 4.739159 3.123391 33 H 6.732146 3.330864 4.886768 4.254845 2.134255 34 H 4.165819 4.768316 5.749155 0.974487 3.208526 35 H 2.834385 2.249316 6.202164 3.358433 4.122750 36 H 2.452842 7.155897 10.634498 6.078688 6.864710 37 H 4.417750 8.636865 11.407292 6.614384 7.304943 38 H 6.771130 10.732045 12.757821 8.028024 8.818124 39 H 7.120632 9.729180 9.894324 5.846665 7.485760 40 H 4.918509 7.346177 8.078786 3.670832 5.633270 41 H 6.582529 4.511700 2.585917 2.263210 3.717501 42 H 8.834250 4.505995 2.589134 5.989905 6.016356 43 H 7.291717 2.556625 4.508636 5.761144 5.359467 44 H 4.094866 2.295668 6.138467 3.359538 2.079137 45 H 3.531243 3.836595 6.740431 2.705962 2.048107 46 H 4.207412 4.672497 5.544712 2.582346 5.136037 47 H 3.481088 4.401241 6.593746 3.918550 5.940804 48 H 4.619230 3.528293 4.881606 3.307201 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480066 6.441608 0.000000 9 N 9.224090 11.339206 7.628600 0.000000 10 C 1.319563 1.359513 5.767897 10.032407 0.000000 11 C 2.201658 1.320655 5.660882 11.374650 2.088853 12 C 2.435474 3.602588 3.348168 10.005501 3.474939 13 C 3.281385 4.363508 2.969825 10.016505 4.256133 14 C 4.615293 5.856736 2.477464 10.048944 5.712046 15 C 5.708680 6.852978 3.164490 10.350855 6.722456 16 C 4.747654 6.427099 1.301697 8.885677 6.006782 17 C 6.097354 8.073781 2.308074 7.753217 7.414460 18 C 5.302291 7.401660 1.381215 6.860055 6.610105 19 C 8.297686 10.464326 6.488057 1.157923 9.187835 20 C 5.691061 7.916414 2.466482 5.385898 6.925267 21 C 6.608418 8.853025 3.731771 4.830891 7.807073 22 C 7.330001 9.584248 4.877061 3.508248 8.427520 23 C 7.240779 9.463064 5.082480 2.596094 8.245844 24 C 6.413369 8.591847 4.250743 3.508571 7.413473 25 C 5.582593 7.776001 2.869325 4.832121 6.708545 26 C 3.968329 4.256367 4.434248 11.372226 4.565981 27 C 4.311154 4.309558 5.216733 11.585271 4.639806 28 C 5.375148 4.839155 6.565201 12.913996 5.453578 29 C 6.067588 5.298180 7.223700 13.977684 6.132638 30 C 5.829461 5.251087 6.683910 13.809481 6.076265 31 C 4.847124 4.747999 5.348185 12.569056 5.340858 32 H 2.099620 2.152030 6.400569 9.769213 1.080735 33 H 3.229964 2.150778 6.133738 12.302866 3.150000 34 H 3.214259 4.975279 1.978810 8.181444 4.336961 35 H 5.108551 6.101518 3.321219 10.943663 6.142903 36 H 6.973685 8.972714 3.350894 7.706276 8.279815 37 H 6.978672 9.172692 4.068943 5.637102 8.201994 38 H 8.164183 10.401732 5.836393 3.487565 9.234000 39 H 6.665037 8.738205 4.893305 3.488210 7.544303 40 H 5.159587 7.245833 2.520729 5.647925 6.256000 41 H 4.110640 4.391327 4.985257 10.809134 4.449016 42 H 7.004110 6.004908 8.298797 14.987985 6.940505 43 H 6.626236 5.929069 7.431472 14.701869 6.849642 44 H 3.264190 3.971177 4.035080 10.905954 4.128818 45 H 2.521353 4.196576 2.733558 9.136839 3.756059 46 H 5.583220 6.871262 2.968446 9.613129 6.584470 47 H 6.623731 7.853539 3.464603 10.531426 7.699702 48 H 6.029666 6.830770 4.169485 11.308909 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339588 1.550138 0.000000 14 C 4.755009 2.547399 1.559967 0.000000 15 C 5.827193 3.914053 2.551034 1.534591 0.000000 16 C 5.435022 2.956853 2.518804 1.506661 2.483360 17 C 7.216250 4.762558 4.810655 3.914174 4.677933 18 C 6.680776 4.355672 4.268652 3.669755 4.344325 19 C 10.414440 8.933278 8.937000 8.922577 9.254954 20 C 7.408002 5.334066 5.287208 4.936574 5.475508 21 C 8.397086 6.366958 6.524211 6.143357 6.765294 22 C 9.283968 7.446854 7.594090 7.342836 7.879635 23 C 9.285127 7.636677 7.628464 7.536989 7.918439 24 C 8.402479 6.804505 6.607917 6.600018 6.859477 25 C 7.418058 5.607369 5.350927 5.237105 5.548827 26 C 3.205095 2.506559 1.523982 2.531169 3.006517 27 C 3.592635 3.568736 2.536957 3.623769 3.675459 28 C 4.221023 4.698754 3.806972 4.768906 4.683879 29 C 4.521333 5.054383 4.348102 5.121333 5.137506 30 C 4.214367 4.367901 3.843128 4.414493 4.679951 31 C 3.558723 3.090520 2.553833 3.112250 3.643573 32 H 3.132448 4.460835 5.181558 6.618661 7.568245 33 H 1.081515 2.856903 3.537591 4.810528 5.839954 34 H 4.348324 2.645117 1.931032 2.509849 3.072148 35 H 4.877063 2.762449 2.165317 1.092984 2.159909 36 H 8.138776 5.719132 5.868613 4.950110 5.679104 37 H 8.632446 6.514123 6.807166 6.304163 7.042573 38 H 10.122850 8.306527 8.554175 8.274273 8.860727 39 H 8.657428 7.269044 6.957127 7.080292 7.202158 40 H 6.864748 5.126953 4.639040 4.612786 4.771656 41 H 3.905860 3.820642 2.739645 3.875090 3.819098 42 H 5.344975 6.099400 5.431037 6.173128 6.106598 43 H 4.867594 5.044418 4.688193 5.085131 5.397145 44 H 2.736180 1.091211 2.188951 2.810636 4.234441 45 H 3.312055 1.091443 2.178593 2.765426 4.188947 46 H 6.001193 4.198179 2.769846 2.164863 1.091992 47 H 6.785703 4.710427 3.502155 2.169655 1.092017 48 H 5.788054 4.239795 2.812083 2.173146 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715931 3.024287 2.501934 3.721219 1.401042 22 C 5.973087 4.402297 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539910 4.939347 3.765102 2.455015 2.421146 25 C 4.155699 3.758862 2.487233 3.722156 1.400441 26 C 3.861022 6.236332 5.758851 10.319762 6.777582 27 C 4.886774 7.252647 6.585545 10.596700 7.417949 28 C 6.136825 8.537848 7.935590 11.944007 8.799309 29 C 6.574813 8.974323 8.560675 12.968179 9.573898 30 C 5.854472 8.179286 7.946964 12.750453 9.092530 31 C 4.506561 6.813918 6.585654 11.490652 7.752131 32 H 6.802495 8.040100 7.144437 9.017929 7.252916 33 H 5.688166 7.593796 7.199255 11.311233 8.077998 34 H 2.489642 4.245319 3.229466 7.127382 3.830097 35 H 2.120816 4.259075 4.328705 9.803654 5.703617 36 H 3.488745 1.079877 2.209918 6.601500 2.936580 37 H 4.818103 2.734925 2.724660 4.588577 2.160808 38 H 6.861881 5.068454 4.649429 2.673531 3.405619 39 H 6.185296 5.879597 4.636444 2.673578 3.405806 40 H 3.776258 4.027365 2.685751 4.597609 2.150682 41 H 4.924988 7.180639 6.337439 9.864251 6.984468 42 H 7.639956 10.041068 9.638791 13.993278 10.647318 43 H 6.488254 8.719924 8.630996 13.624782 9.850632 44 H 3.343064 5.069801 4.941512 9.816903 6.063123 45 H 2.571580 3.923272 3.505745 8.053088 4.429444 46 H 2.756874 4.791223 4.174147 8.553950 5.068656 47 H 2.695099 4.494755 4.395872 9.426935 5.581248 48 H 3.437674 5.711756 5.399194 10.229360 6.521025 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086719 9.048665 7.955562 6.740585 27 C 8.739240 9.657340 9.422902 8.216275 7.123870 28 C 10.121148 11.043233 10.791145 9.566181 8.494242 29 C 10.854866 11.876025 11.752677 10.586022 9.433951 30 C 10.305443 11.423982 11.461923 10.391418 9.153716 31 C 8.942470 10.082153 10.175749 9.154192 7.887200 32 H 8.052806 8.508264 8.217803 7.430311 6.913470 33 H 9.089818 10.064389 10.129109 9.234556 8.167999 34 H 5.155274 6.041793 5.873082 4.756911 3.574062 35 H 6.798181 8.069733 8.394621 7.545774 6.169705 36 H 2.924863 4.245391 5.261166 5.279942 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327007 9.130442 8.762331 7.500628 6.509476 42 H 11.934170 12.945734 12.796272 11.610247 10.478399 43 H 11.013365 12.183958 12.307608 11.286238 10.016520 44 H 7.009668 8.170446 8.489874 7.733014 6.498165 45 H 5.364717 6.456081 6.741667 6.029239 4.846733 46 H 6.425460 7.411124 7.280416 6.125323 4.893925 47 H 6.780626 7.934273 8.075945 7.110742 5.798490 48 H 7.825715 8.926559 8.915978 7.805397 6.523566 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533747 5.463835 6.245597 7.016024 7.070962 33 H 3.044575 3.538482 3.906511 3.883790 3.429575 34 H 3.199762 3.616799 5.002697 5.884059 5.638997 35 H 2.742937 4.022164 4.969705 5.021672 4.065928 36 H 7.287383 8.326633 9.605386 10.008477 9.166964 37 H 8.326573 9.166307 10.530264 11.147885 10.474746 38 H 10.060634 10.676263 12.062386 12.863780 12.365125 39 H 8.192223 8.270717 9.572505 10.686778 10.632451 40 H 5.931135 6.198618 7.549464 8.541118 8.353962 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990335 4.917403 4.969035 4.034868 45 H 3.457243 4.471194 5.688340 6.113748 5.417499 46 H 3.347504 3.694310 4.800460 5.516762 5.290112 47 H 4.007645 4.731056 5.656810 5.990284 5.435596 48 H 2.667871 3.178207 3.938814 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376802 0.000000 33 H 2.972113 4.165174 0.000000 34 H 4.434431 4.965707 4.924703 0.000000 35 H 2.796607 7.125245 4.720584 3.515373 0.000000 36 H 7.805694 8.861233 8.518290 5.285992 5.201889 37 H 9.093217 8.517737 9.254917 5.684280 6.805411 38 H 11.009693 9.276739 10.904691 7.065819 8.938833 39 H 9.467876 7.465761 9.520436 5.037466 8.088552 40 H 7.143727 6.519501 7.581063 2.783341 5.628336 41 H 3.371838 5.125069 4.127303 3.185700 4.516307 42 H 3.388287 7.774487 4.645806 6.937065 6.028439 43 H 2.134543 7.864267 3.942675 6.556791 4.534058 44 H 2.799575 5.165049 2.694574 3.631038 2.580174 45 H 4.099089 4.604298 3.798740 2.525962 3.094542 46 H 4.288565 7.319560 6.176938 2.624352 3.062927 47 H 4.442127 8.545727 6.759387 3.894329 2.514834 48 H 3.111807 7.776623 5.647032 3.725713 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709164 2.464214 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753624 4.298164 4.959714 2.479221 0.000000 41 H 8.257412 8.866755 10.172349 7.450345 5.536701 42 H 11.070688 12.230971 13.937828 11.672003 9.566241 43 H 9.655707 11.096957 13.091880 11.581531 9.261076 44 H 5.955848 7.009091 8.973037 8.261446 6.070485 45 H 4.829018 5.474471 7.277516 6.601037 4.538304 46 H 5.804412 6.861091 8.438349 6.353457 4.009280 47 H 5.388517 6.968940 8.867581 7.527503 5.132998 48 H 6.710706 8.105491 9.918275 8.070918 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484644 5.966340 4.506573 0.000000 45 H 4.552398 7.169165 6.066642 1.778082 0.000000 46 H 3.522797 6.479786 6.126907 4.755451 4.377547 47 H 4.896042 6.910786 6.020248 4.915516 4.848511 48 H 3.518272 5.183744 4.622189 4.442343 4.752077 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933460115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000062 0.000018 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000025 -0.000002993 -0.000001227 2 9 -0.000000897 -0.000001324 -0.000000278 3 9 0.000001125 0.000002880 0.000000833 4 8 0.000000804 0.000000578 0.000000178 5 7 -0.000001757 0.000001028 0.000000848 6 7 -0.000001908 0.000001003 0.000001076 7 7 -0.000002807 0.000001956 0.000001614 8 7 0.000000336 -0.000000847 -0.000000435 9 7 0.000001199 0.000001307 0.000000111 10 6 -0.000002834 0.000002608 0.000001752 11 6 -0.000002816 0.000001263 0.000001461 12 6 -0.000001450 -0.000000615 0.000000219 13 6 -0.000000534 0.000000119 0.000000292 14 6 0.000000883 -0.000000792 -0.000000603 15 6 0.000001695 -0.000000938 -0.000000822 16 6 0.000000622 -0.000001768 -0.000000697 17 6 0.000000105 -0.000002687 -0.000001178 18 6 0.000000471 -0.000001513 -0.000000780 19 6 0.000001176 0.000000767 -0.000000019 20 6 0.000000561 -0.000000853 -0.000000578 21 6 0.000000206 -0.000001631 -0.000000606 22 6 0.000000307 -0.000000776 -0.000000569 23 6 0.000001046 0.000000146 -0.000000250 24 6 0.000001248 0.000000737 -0.000000007 25 6 0.000001415 0.000000199 -0.000000221 26 6 -0.000000033 0.000000393 0.000000111 27 6 0.000000793 0.000001347 0.000000287 28 6 0.000000290 0.000001909 0.000000801 29 6 0.000000139 0.000001255 0.000000380 30 6 -0.000000284 0.000000095 0.000000115 31 6 -0.000000802 -0.000000156 0.000000003 32 1 -0.000002796 0.000002921 0.000002000 33 1 -0.000002522 0.000000920 0.000001076 34 1 0.000000400 0.000000684 0.000000063 35 1 0.000000093 -0.000001675 -0.000000770 36 1 0.000000036 -0.000003273 -0.000001398 37 1 -0.000000240 -0.000002303 -0.000000819 38 1 0.000000035 -0.000001287 -0.000000523 39 1 0.000001855 0.000001570 0.000000126 40 1 0.000001567 0.000000517 -0.000000192 41 1 0.000000828 0.000002050 0.000000618 42 1 0.000000130 0.000001508 0.000000645 43 1 -0.000000821 -0.000000454 0.000000087 44 1 -0.000001957 -0.000000902 0.000000087 45 1 -0.000001502 -0.000000493 0.000000178 46 1 0.000002301 -0.000000181 -0.000000733 47 1 0.000002301 -0.000001644 -0.000001354 48 1 0.000001967 -0.000000653 -0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000085 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 91 DE= -3.18D-12 DEPred=-3.02D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00250 0.00268 0.00420 0.00623 Eigenvalues --- 0.00735 0.00979 0.01117 0.01558 0.01650 Eigenvalues --- 0.01773 0.01828 0.01894 0.02008 0.02103 Eigenvalues --- 0.02142 0.02152 0.02173 0.02191 0.02197 Eigenvalues --- 0.02210 0.02210 0.02228 0.02234 0.02250 Eigenvalues --- 0.02260 0.02269 0.02288 0.02379 0.02487 Eigenvalues --- 0.02540 0.02630 0.02905 0.03643 0.04546 Eigenvalues --- 0.04895 0.05123 0.05154 0.05528 0.05566 Eigenvalues --- 0.05673 0.06036 0.06745 0.06993 0.07951 Eigenvalues --- 0.08491 0.08600 0.09016 0.09471 0.12750 Eigenvalues --- 0.14400 0.15530 0.15825 0.15898 0.15969 Eigenvalues --- 0.15987 0.15991 0.15998 0.16005 0.16012 Eigenvalues --- 0.16034 0.16059 0.16359 0.17811 0.18010 Eigenvalues --- 0.19132 0.20138 0.21923 0.22039 0.22056 Eigenvalues --- 0.22728 0.22964 0.23206 0.23644 0.23703 Eigenvalues --- 0.24501 0.24568 0.24804 0.24949 0.25046 Eigenvalues --- 0.25199 0.25446 0.25911 0.26405 0.27838 Eigenvalues --- 0.29288 0.30355 0.30417 0.31063 0.33001 Eigenvalues --- 0.33365 0.34035 0.34522 0.34572 0.34648 Eigenvalues --- 0.34703 0.34976 0.35091 0.35430 0.35481 Eigenvalues --- 0.35504 0.35546 0.35561 0.35624 0.35659 Eigenvalues --- 0.35860 0.36026 0.36210 0.37450 0.38754 Eigenvalues --- 0.39063 0.39400 0.41236 0.42335 0.42556 Eigenvalues --- 0.43667 0.44690 0.45617 0.45809 0.46478 Eigenvalues --- 0.46803 0.47129 0.47198 0.47596 0.48064 Eigenvalues --- 0.49405 0.49807 0.50131 0.52084 0.52659 Eigenvalues --- 0.53515 0.54164 0.55855 0.58341 0.62088 Eigenvalues --- 0.65013 0.68455 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.43091632D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64795 0.35205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 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-0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 -0.00000 0.00000 0.00000 0.00034 D115 -0.00125 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.513718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947352 6.664807 2 9 0 -2.011679 10.803067 2.889769 3 9 0 2.350249 9.529775 -0.057538 4 8 0 1.107030 8.410686 4.442007 5 7 0 1.134229 11.170545 5.057573 6 7 0 2.182592 10.901238 5.861209 7 7 0 2.702073 12.555206 4.412910 8 7 0 -0.483032 7.355950 6.490644 9 7 0 3.712654 4.225151 12.039505 10 6 0 3.095529 11.755702 5.439683 11 6 0 1.462560 12.152699 4.199072 12 6 0 -0.086746 10.392898 5.137864 13 6 0 -0.045010 9.172791 4.182603 14 6 0 -1.330227 8.307884 4.366044 15 6 0 -1.303504 7.079299 3.446897 16 6 0 -1.463212 7.860771 5.798676 17 6 0 -2.194711 7.255883 8.035748 18 6 0 -0.875990 7.013151 7.769638 19 6 0 2.938076 4.698433 11.320604 20 6 0 0.107489 6.424507 8.696824 21 6 0 -0.142975 6.372149 10.074303 22 6 0 0.779615 5.803988 10.938436 23 6 0 1.975777 5.285891 10.427739 24 6 0 2.242410 5.340311 9.055402 25 6 0 1.310189 5.907561 8.199316 26 6 0 0.060976 9.664509 2.744026 27 6 0 1.175188 9.353314 1.965695 28 6 0 1.265679 9.842701 0.671713 29 6 0 0.286416 10.641201 0.103396 30 6 0 -0.830071 10.957705 0.870898 31 6 0 -0.920391 10.467519 2.162839 32 1 0 4.075872 11.808420 5.891497 33 1 0 0.775105 12.536813 3.457765 34 1 0 0.974040 7.975498 5.303720 35 1 0 -2.195512 8.928139 4.118699 36 1 0 -2.751231 7.051344 8.938291 37 1 0 -1.057063 6.792747 10.479326 38 1 0 0.584423 5.766585 12.004075 39 1 0 3.171408 4.937537 8.667981 40 1 0 1.505830 5.947211 7.134050 41 1 0 1.965559 8.736559 2.373467 42 1 0 0.399751 11.002884 -0.911424 43 1 0 -1.629393 11.578494 0.483755 44 1 0 -0.934967 11.038173 4.903593 45 1 0 -0.171379 10.052847 6.171523 46 1 0 -0.415537 6.478924 3.655493 47 1 0 -2.191337 6.465064 3.611123 48 1 0 -1.283046 7.385933 2.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828162 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660599 4.226024 4.800402 0.000000 5 N 5.455271 3.838119 5.507739 2.827806 0.000000 6 N 5.987402 5.141109 6.077877 3.061669 1.348118 7 N 7.641801 5.254466 5.409429 4.440952 2.188837 8 N 2.555512 5.213988 7.458665 2.799586 4.384103 9 N 9.343841 12.639408 13.279068 9.057039 10.180086 10 C 7.260234 5.787327 5.977427 4.017290 2.082093 11 C 6.584142 3.950458 5.078036 3.766707 1.345158 12 C 4.072524 2.987898 5.803113 2.416295 1.449815 13 C 4.022197 2.863041 4.882981 1.405451 2.479355 14 C 2.842613 2.978205 5.882771 2.440607 3.840128 15 C 3.723252 3.831234 5.624571 2.928056 5.027437 16 C 1.734138 4.173687 7.184936 2.957888 4.272065 17 C 1.716966 6.252768 9.556596 5.014982 5.939356 18 C 2.539539 6.282227 8.832140 4.118083 5.355390 19 C 8.188734 11.525867 12.375359 8.027991 9.185187 20 C 3.984525 7.575259 9.555706 4.800777 6.068214 21 C 4.696682 8.645381 10.901420 6.118897 7.058571 22 C 6.071701 9.877406 11.715794 7.007544 7.969331 23 C 6.755381 10.156773 11.317766 6.807940 8.010995 24 C 6.293533 9.271138 10.030399 5.656828 7.155580 25 C 4.977564 7.949344 9.076221 4.519322 6.131926 26 C 5.240798 2.369273 3.620454 2.355725 2.961844 27 C 6.417438 3.621024 2.346354 2.650531 3.586603 28 C 7.575737 4.072242 1.343883 4.036206 4.584345 29 C 7.801798 3.615427 2.349590 4.946933 5.053994 30 C 6.868862 2.344345 3.607688 4.795048 4.629474 31 C 5.549006 1.353487 4.062822 3.679077 3.618729 32 H 8.065510 6.861442 6.600077 4.739160 3.123391 33 H 6.732174 3.330865 4.886790 4.254860 2.134255 34 H 4.165830 4.768315 5.749158 0.974487 3.208516 35 H 2.834386 2.249315 6.202166 3.358433 4.122748 36 H 2.452842 7.155905 10.634503 6.078697 6.864735 37 H 4.417749 8.636859 11.407305 6.614397 7.304949 38 H 6.771129 10.732031 12.757831 8.028030 8.818105 39 H 7.120634 9.729160 9.894323 5.846646 7.485688 40 H 4.918512 7.346164 8.078784 3.670810 5.633211 41 H 6.582535 4.511700 2.585917 2.263210 3.717502 42 H 8.834256 4.505995 2.589134 5.989905 6.016353 43 H 7.291726 2.556625 4.508636 5.761144 5.359463 44 H 4.094902 2.295664 6.138463 3.359539 2.079136 45 H 3.531280 3.836592 6.740431 2.705966 2.048108 46 H 4.207391 4.672495 5.544715 2.582348 5.136041 47 H 3.481053 4.401238 6.593749 3.918551 5.940805 48 H 4.619212 3.528290 4.881609 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480046 6.441594 0.000000 9 N 9.224022 11.339137 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032333 0.000000 11 C 2.201658 1.320655 5.660868 11.374591 2.088853 12 C 2.435474 3.602589 3.348150 10.005458 3.474940 13 C 3.281381 4.363512 2.969819 10.016491 4.256133 14 C 4.615290 5.856738 2.477466 10.048948 5.712046 15 C 5.708677 6.852984 3.164507 10.350890 6.722458 16 C 4.747656 6.427103 1.301697 8.885678 6.006786 17 C 6.097378 8.073801 2.308074 7.753217 7.414484 18 C 5.302287 7.401657 1.381215 6.860056 6.610102 19 C 8.297623 10.464263 6.488058 1.157923 9.187768 20 C 5.691036 7.916391 2.466482 5.385898 6.925243 21 C 6.608409 8.853013 3.731771 4.830890 7.807064 22 C 7.329975 9.584220 4.877061 3.508247 8.427493 23 C 7.240725 9.463013 5.082481 2.596094 8.245787 24 C 6.413295 8.591782 4.250744 3.508571 7.413399 25 C 5.582530 7.775949 2.869326 4.832122 6.708485 26 C 3.968323 4.256371 4.434245 11.372216 4.565979 27 C 4.311144 4.309565 5.216735 11.585269 4.639803 28 C 5.375138 4.839160 6.565202 12.913995 5.453574 29 C 6.067579 5.298181 7.223701 13.977678 6.132633 30 C 5.829454 5.251086 6.683907 13.809469 6.076260 31 C 4.847119 4.748000 5.348181 12.569042 5.340855 32 H 2.099620 2.152030 6.400552 9.769130 1.080735 33 H 3.229964 2.150778 6.133727 12.302812 3.150000 34 H 3.214241 4.975275 1.978810 8.181437 4.336951 35 H 5.108548 6.101517 3.321217 10.943660 6.142901 36 H 6.973717 8.972741 3.350893 7.706277 8.279845 37 H 6.978686 9.172700 4.068943 5.637101 8.202008 38 H 8.164167 10.401712 5.836392 3.487564 9.233982 39 H 6.664942 8.738122 4.893307 3.488211 7.544206 40 H 5.159508 7.245771 2.520732 5.647925 6.255925 41 H 4.110630 4.391337 4.985260 10.809137 4.449015 42 H 7.004100 6.004909 8.298798 14.987981 6.940499 43 H 6.626230 5.929066 7.431469 14.701853 6.849636 44 H 3.264193 3.971173 4.035064 10.905911 4.128818 45 H 2.521357 4.196575 2.733536 9.136793 3.756061 46 H 5.583218 6.871271 2.968469 9.613174 6.584475 47 H 6.623729 7.853544 3.464624 10.531474 7.699704 48 H 6.029662 6.830776 4.169499 11.308944 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339595 1.550137 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827201 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956855 2.518806 1.506662 2.483359 17 C 7.216268 4.762574 4.810663 3.914174 4.677925 18 C 6.680771 4.355666 4.268652 3.669757 4.344334 19 C 10.414386 8.933239 8.936987 8.922581 9.254987 20 C 7.407980 5.334046 5.287203 4.936577 5.475527 21 C 8.397072 6.366946 6.524210 6.143358 6.765308 22 C 9.283941 7.446832 7.594085 7.342838 7.879655 23 C 9.285081 7.636642 7.628453 7.536992 7.918469 24 C 8.402424 6.804462 6.607902 6.600023 6.859513 25 C 7.418013 5.607331 5.350913 5.237109 5.548859 26 C 3.205103 2.506558 1.523982 2.531169 3.006517 27 C 3.592647 3.568735 2.536958 3.623769 3.675461 28 C 4.221033 4.698753 3.806972 4.768907 4.683881 29 C 4.521338 5.054381 4.348103 5.121335 5.137508 30 C 4.214370 4.367899 3.843128 4.414494 4.679951 31 C 3.558726 3.090519 2.553832 3.112251 3.643572 32 H 3.132448 4.460835 5.181556 6.618660 7.568245 33 H 1.081515 2.856903 3.537602 4.810534 5.839966 34 H 4.348322 2.645108 1.931030 2.509854 3.072161 35 H 4.877062 2.762446 2.165316 1.092984 2.159909 36 H 8.138799 5.719153 5.868623 4.950109 5.679094 37 H 8.632448 6.514124 6.807171 6.304163 7.042578 38 H 10.122828 8.306510 8.554172 8.274274 8.860745 39 H 8.657359 7.268992 6.957107 7.080297 7.202201 40 H 6.864696 5.126908 4.639020 4.612792 4.771696 41 H 3.905874 3.820641 2.739645 3.875091 3.819101 42 H 5.344980 6.099398 5.431038 6.173129 6.106600 43 H 4.867594 5.044416 4.688193 5.085131 5.397145 44 H 2.736175 1.091211 2.188950 2.810635 4.234438 45 H 3.312053 1.091443 2.178594 2.765425 4.188948 46 H 6.001204 4.198180 2.769847 2.164863 1.091992 47 H 6.785708 4.710427 3.502155 2.169655 1.092018 48 H 5.788062 4.239794 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400441 26 C 3.861024 6.236339 5.758852 10.319753 6.777579 27 C 4.886776 7.252653 6.585549 10.596698 7.417951 28 C 6.136827 8.537853 7.935594 11.944006 8.799311 29 C 6.574815 8.974328 8.560677 12.968174 9.573898 30 C 5.854474 8.179291 7.946964 12.750442 9.092526 31 C 4.506562 6.813924 6.585653 11.490639 7.752125 32 H 6.802499 8.040125 7.144435 9.017854 7.252892 33 H 5.688172 7.593811 7.199251 11.311184 8.077979 34 H 2.489647 4.245328 3.229470 7.127375 3.830097 35 H 2.120816 4.259074 4.328704 9.803651 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734925 2.724660 4.588577 2.160808 38 H 6.861881 5.068454 4.649429 2.673530 3.405619 39 H 6.185297 5.879598 4.636445 2.673578 3.405806 40 H 3.776260 4.027367 2.685752 4.597609 2.150682 41 H 4.924990 7.180645 6.337444 9.864254 6.984472 42 H 7.639958 10.041073 9.638793 13.993274 10.647319 43 H 6.488256 8.719928 8.630995 13.624768 9.850627 44 H 3.343067 5.069819 4.941507 9.816862 6.063104 45 H 2.571584 3.923292 3.505739 8.053043 4.429421 46 H 2.756874 4.791216 4.174159 8.553993 5.068682 47 H 2.695099 4.494742 4.395883 9.426980 5.581273 48 H 3.437674 5.711749 5.399202 10.229392 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086717 9.048657 7.955552 6.740576 27 C 8.739246 9.657343 9.422901 8.216271 7.123866 28 C 10.121153 11.043236 10.791145 9.566178 8.494240 29 C 10.854867 11.876025 11.752674 10.586017 9.433947 30 C 10.305439 11.423976 11.461914 10.391408 9.153708 31 C 8.942465 10.082145 10.175738 9.154179 7.887189 32 H 8.052799 8.508237 8.217742 7.430229 6.913405 33 H 9.089803 10.064363 10.129069 9.234510 8.167962 34 H 5.155280 6.041795 5.873077 4.756899 3.574050 35 H 6.798176 8.069728 8.394618 7.545773 6.169705 36 H 2.924863 4.245392 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386945 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130451 8.762335 7.500627 6.509474 42 H 11.934172 12.945734 12.796269 11.610244 10.478397 43 H 11.013359 12.183948 12.307596 11.286227 10.016511 44 H 7.009655 8.170423 8.489839 7.732973 6.498130 45 H 5.364703 6.456056 6.741627 6.029190 4.846688 46 H 6.425481 7.411153 7.280455 6.125368 4.893966 47 H 6.780642 7.934299 8.075985 7.110791 5.798534 48 H 7.825728 8.926579 8.916007 7.805432 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533743 5.463830 6.245589 7.016016 7.070955 33 H 3.044592 3.538504 3.906532 3.883806 3.429585 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742937 4.022166 4.969706 5.021673 4.065929 36 H 7.287390 8.326640 9.605392 10.008483 9.166970 37 H 8.326577 9.166317 10.530272 11.147890 10.474746 38 H 10.060632 10.676269 12.062391 12.863781 12.365119 39 H 8.192209 8.270709 9.572499 10.686770 10.632439 40 H 5.931123 6.198610 7.549458 8.541112 8.353955 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990332 4.917399 4.969029 4.034862 45 H 3.457243 4.471194 5.688340 6.113746 5.417496 46 H 3.347504 3.694312 4.800461 5.516763 5.290112 47 H 4.007645 4.731058 5.656812 5.990286 5.435596 48 H 2.667871 3.178209 3.938816 4.281181 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376798 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965695 4.924705 0.000000 35 H 2.796607 7.125243 4.720586 3.515375 0.000000 36 H 7.805701 8.861267 8.518309 5.286001 5.201889 37 H 9.093216 8.517756 9.254915 5.684292 6.805405 38 H 11.009686 9.276724 10.904668 7.065823 8.938827 39 H 9.467861 7.465651 9.520379 5.037448 8.088553 40 H 7.143716 6.519419 7.581022 2.783318 5.628339 41 H 3.371838 5.125064 4.127325 3.185703 4.516309 42 H 3.388287 7.774477 4.645820 6.937067 6.028441 43 H 2.134543 7.864260 3.942680 6.556791 4.534059 44 H 2.799570 5.165050 2.694566 3.631031 2.580170 45 H 4.099087 4.604301 3.798737 2.525955 3.094538 46 H 4.288565 7.319562 6.176953 2.624369 3.062927 47 H 4.442125 8.545728 6.759396 3.894344 2.514834 48 H 3.111805 7.776622 5.647045 3.725725 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866769 10.172360 7.450338 5.536693 42 H 11.070693 12.230975 13.937829 11.671998 9.566238 43 H 9.655712 11.096953 13.091870 11.581518 9.261069 44 H 5.955871 7.009090 8.973017 8.261397 6.070446 45 H 4.829044 5.474473 7.277497 6.600979 4.538253 46 H 5.804402 6.861103 8.438375 6.353509 4.009330 47 H 5.388499 6.968943 8.867602 7.527561 5.133053 48 H 6.710697 8.105496 9.918291 8.070959 5.680763 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484642 5.966334 4.506567 0.000000 45 H 4.552400 7.169163 6.066639 1.778082 0.000000 46 H 3.522801 6.479788 6.126906 4.755450 4.377550 47 H 4.896046 6.910788 6.020247 4.915513 4.848512 48 H 3.518275 5.183746 4.622189 4.442340 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935855553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000038 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000002888 -0.000001177 2 9 -0.000001125 -0.000001274 -0.000000280 3 9 0.000001003 0.000002926 0.000000947 4 8 0.000000469 0.000000908 0.000000247 5 7 -0.000002225 0.000000658 0.000000888 6 7 -0.000001998 0.000001530 0.000001454 7 7 -0.000003063 0.000002184 0.000001884 8 7 0.000000592 -0.000001003 -0.000000661 9 7 0.000001247 0.000001205 0.000000108 10 6 -0.000002544 0.000002211 0.000001412 11 6 -0.000002344 0.000001259 0.000001026 12 6 -0.000001370 -0.000000248 0.000000255 13 6 -0.000000093 -0.000000168 0.000000120 14 6 0.000000604 -0.000001028 -0.000000601 15 6 0.000001766 -0.000000952 -0.000000946 16 6 0.000000367 -0.000001524 -0.000000756 17 6 0.000000163 -0.000002600 -0.000001113 18 6 0.000000420 -0.000001508 -0.000000704 19 6 0.000001355 0.000000683 0.000000205 20 6 0.000000599 -0.000000907 -0.000000548 21 6 0.000000223 -0.000001452 -0.000000620 22 6 0.000000071 -0.000000729 -0.000000415 23 6 0.000000912 0.000000203 -0.000000205 24 6 0.000001334 0.000000746 -0.000000432 25 6 0.000001289 0.000000140 -0.000000295 26 6 0.000000052 0.000000421 0.000000081 27 6 0.000000408 0.000001497 0.000000581 28 6 0.000000624 0.000001855 0.000000508 29 6 0.000000030 0.000001207 0.000000507 30 6 -0.000000475 0.000000104 0.000000184 31 6 -0.000000280 -0.000000339 -0.000000102 32 1 -0.000002851 0.000002933 0.000002046 33 1 -0.000002576 0.000000823 0.000001089 34 1 0.000000483 0.000000587 0.000000034 35 1 0.000000137 -0.000001788 -0.000000731 36 1 0.000000031 -0.000003297 -0.000001383 37 1 -0.000000241 -0.000002268 -0.000000838 38 1 0.000000053 -0.000001288 -0.000000515 39 1 0.000001891 0.000001506 0.000000127 40 1 0.000001553 0.000000529 -0.000000168 41 1 0.000000874 0.000002050 0.000000624 42 1 0.000000144 0.000001507 0.000000582 43 1 -0.000000834 -0.000000465 0.000000044 44 1 -0.000001852 -0.000000947 0.000000230 45 1 -0.000001506 -0.000000563 0.000000179 46 1 0.000002283 -0.000000177 -0.000000719 47 1 0.000002347 -0.000001616 -0.000001334 48 1 0.000001962 -0.000000644 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000085 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 92 DE= 2.23D-11 DEPred=-2.51D-11 R=-8.86D-01 Trust test=-8.86D-01 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00232 0.00310 0.00328 0.00459 Eigenvalues --- 0.00735 0.00902 0.01061 0.01454 0.01647 Eigenvalues --- 0.01757 0.01777 0.01887 0.02004 0.02103 Eigenvalues --- 0.02144 0.02152 0.02173 0.02192 0.02196 Eigenvalues --- 0.02207 0.02210 0.02225 0.02234 0.02245 Eigenvalues --- 0.02262 0.02268 0.02288 0.02370 0.02471 Eigenvalues --- 0.02499 0.02656 0.02885 0.03628 0.04540 Eigenvalues --- 0.04867 0.05003 0.05124 0.05487 0.05564 Eigenvalues --- 0.05665 0.06000 0.06747 0.06887 0.07850 Eigenvalues --- 0.08517 0.08585 0.08995 0.09501 0.12848 Eigenvalues --- 0.14046 0.15513 0.15792 0.15894 0.15968 Eigenvalues --- 0.15987 0.15990 0.15999 0.16004 0.16011 Eigenvalues --- 0.16031 0.16054 0.16338 0.17773 0.17950 Eigenvalues --- 0.19038 0.19816 0.21788 0.22006 0.22066 Eigenvalues --- 0.22779 0.22977 0.23089 0.23626 0.23771 Eigenvalues --- 0.24474 0.24564 0.24746 0.24965 0.25034 Eigenvalues --- 0.25162 0.25438 0.25923 0.26214 0.27767 Eigenvalues --- 0.29272 0.30119 0.30406 0.30983 0.33117 Eigenvalues --- 0.33358 0.34019 0.34463 0.34567 0.34601 Eigenvalues --- 0.34684 0.34937 0.35121 0.35440 0.35478 Eigenvalues --- 0.35503 0.35545 0.35560 0.35580 0.35659 Eigenvalues --- 0.35868 0.36023 0.36233 0.37195 0.38331 Eigenvalues --- 0.39156 0.39535 0.41314 0.42325 0.42562 Eigenvalues --- 0.43663 0.44656 0.45618 0.45791 0.46375 Eigenvalues --- 0.46601 0.47099 0.47146 0.47582 0.48057 Eigenvalues --- 0.49396 0.49645 0.50118 0.51537 0.52192 Eigenvalues --- 0.53511 0.54148 0.55863 0.58677 0.62274 Eigenvalues --- 0.64852 0.68305 1.29955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.55199821D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46571 0.53429 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 -0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 -0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 0.00000 0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 0.00000 1.91762 A34 1.92419 0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09820 0.00000 -0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.01136 D80 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D81 -3.13250 0.00000 0.00000 -0.00000 -0.00000 -3.13250 D82 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00794 0.00000 -0.00000 0.00000 0.00000 0.00794 D84 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 -0.00000 -0.00000 0.00000 0.00000 -3.11651 D88 0.01586 0.00000 -0.00000 0.00000 0.00000 0.01586 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 0.00000 -0.00000 0.00000 0.00000 0.00095 D91 0.00630 0.00000 0.00000 -0.00000 0.00000 0.00630 D92 -3.13146 0.00000 -0.00000 0.00000 0.00000 -3.13146 D93 3.14111 -0.00000 -0.00000 0.00000 0.00000 3.14111 D94 0.00302 -0.00000 -0.00000 0.00000 0.00000 0.00302 D95 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D96 3.14079 0.00000 -0.00000 0.00000 0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.910900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947394 6.664819 2 9 0 -2.011681 10.803054 2.889763 3 9 0 2.350262 9.529783 -0.057531 4 8 0 1.107038 8.410690 4.442011 5 7 0 1.134215 11.170557 5.057571 6 7 0 2.182590 10.901253 5.861192 7 7 0 2.702035 12.555243 4.412907 8 7 0 -0.483032 7.355935 6.490640 9 7 0 3.712640 4.225113 12.039498 10 6 0 3.095512 11.755731 5.439665 11 6 0 1.462525 12.152725 4.199078 12 6 0 -0.086751 10.392895 5.137865 13 6 0 -0.045006 9.172789 4.182604 14 6 0 -1.330219 8.307875 4.366042 15 6 0 -1.303483 7.079285 3.446900 16 6 0 -1.463207 7.860771 5.798676 17 6 0 -2.194700 7.255921 8.035760 18 6 0 -0.875986 7.013158 7.769641 19 6 0 2.938065 4.698402 11.320598 20 6 0 0.107488 6.424504 8.696825 21 6 0 -0.142962 6.372170 10.074307 22 6 0 0.779624 5.804000 10.938438 23 6 0 1.975769 5.285869 10.427736 24 6 0 2.242389 5.340264 9.055395 25 6 0 1.310172 5.907523 8.199310 26 6 0 0.060981 9.664507 2.744027 27 6 0 1.175197 9.353318 1.965699 28 6 0 1.265689 9.842704 0.671717 29 6 0 0.286424 10.641199 0.103397 30 6 0 -0.830067 10.957698 0.870895 31 6 0 -0.920389 10.467512 2.162836 32 1 0 4.075860 11.808454 5.891468 33 1 0 0.775057 12.536842 3.457784 34 1 0 0.974046 7.975498 5.303721 35 1 0 -2.195506 8.928123 4.118689 36 1 0 -2.751216 7.051403 8.938310 37 1 0 -1.057036 6.792795 10.479334 38 1 0 0.584443 5.766616 12.004080 39 1 0 3.171374 4.937464 8.667969 40 1 0 1.505802 5.947154 7.134043 41 1 0 1.965570 8.736567 2.373474 42 1 0 0.399760 11.002883 -0.911423 43 1 0 -1.629392 11.578482 0.483750 44 1 0 -0.934980 11.038161 4.903599 45 1 0 -0.171377 10.052844 6.171524 46 1 0 -0.415515 6.478916 3.655507 47 1 0 -2.191314 6.465047 3.611123 48 1 0 -1.283018 7.385915 2.398726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828141 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660593 4.226025 4.800402 0.000000 5 N 5.455236 3.838113 5.507738 2.827812 0.000000 6 N 5.987378 5.141103 6.077856 3.061665 1.348118 7 N 7.641764 5.254451 5.409433 4.440967 2.188837 8 N 2.555512 5.213992 7.458667 2.799591 4.384121 9 N 9.343841 12.639415 13.279071 9.057043 10.180117 10 C 7.260206 5.787315 5.977408 4.017293 2.082093 11 C 6.584101 3.950446 5.078053 3.766725 1.345158 12 C 4.072487 2.987901 5.803115 2.416295 1.449815 13 C 4.022183 2.863042 4.882981 1.405451 2.479356 14 C 2.842615 2.978206 5.882771 2.440607 3.840129 15 C 3.723275 3.831240 5.624574 2.928053 5.027438 16 C 1.734138 4.173683 7.184936 2.957889 4.272063 17 C 1.716966 6.252754 9.556594 5.014977 5.939331 18 C 2.539539 6.282223 8.832141 4.118082 5.355390 19 C 8.188734 11.525873 12.375362 8.027995 9.185215 20 C 3.984525 7.575259 9.555708 4.800779 6.068226 21 C 4.696682 8.645375 10.901414 6.118890 7.058565 22 C 6.071701 9.877404 11.715789 7.007539 7.969333 23 C 6.755381 10.156777 11.317768 6.807944 8.011020 24 C 6.293533 9.271149 10.030410 5.656841 7.155625 25 C 4.977564 7.949354 9.076232 4.519337 6.131967 26 C 5.240787 2.369274 3.620454 2.355725 2.961841 27 C 6.417432 3.621025 2.346354 2.650531 3.586602 28 C 7.575731 4.072242 1.343883 4.036206 4.584342 29 C 7.801789 3.615427 2.349589 4.946933 5.053989 30 C 6.868850 2.344345 3.607687 4.795049 4.629467 31 C 5.548991 1.353488 4.062822 3.679078 3.618723 32 H 8.065488 6.861429 6.600047 4.739159 3.123391 33 H 6.732127 3.330852 4.886831 4.254885 2.134256 34 H 4.165824 4.768316 5.749157 0.974486 3.208528 35 H 2.834384 2.249315 6.202162 3.358433 4.122748 36 H 2.452842 7.155887 10.634501 6.078691 6.864702 37 H 4.417749 8.636847 11.407292 6.614384 7.304923 38 H 6.771130 10.732024 12.757822 8.028021 8.818096 39 H 7.120634 9.729177 9.894341 5.846666 7.485750 40 H 4.918512 7.346180 8.078804 3.670838 5.633271 41 H 6.582531 4.511701 2.585917 2.263210 3.717503 42 H 8.834248 4.505995 2.589134 5.989905 6.016347 43 H 7.291711 2.556625 4.508636 5.761144 5.359455 44 H 4.094851 2.295668 6.138471 3.359539 2.079136 45 H 3.531244 3.836599 6.740430 2.705962 2.048108 46 H 4.207412 4.672502 5.544724 2.582345 5.136043 47 H 3.481090 4.401242 6.593750 3.918549 5.940806 48 H 4.619233 3.528301 4.881608 3.307196 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480069 6.441617 0.000000 9 N 9.224064 11.339193 7.628600 0.000000 10 C 1.319563 1.359513 5.767906 10.032390 0.000000 11 C 2.201658 1.320655 5.660887 11.374631 2.088853 12 C 2.435474 3.602588 3.348158 10.005471 3.474939 13 C 3.281376 4.363516 2.969824 10.016496 4.256131 14 C 4.615290 5.856740 2.477464 10.048945 5.712046 15 C 5.708672 6.852989 3.164494 10.350870 6.722456 16 C 4.747659 6.427104 1.301697 8.885677 6.006790 17 C 6.097364 8.073778 2.308074 7.753217 7.414468 18 C 5.302296 7.401662 1.381215 6.860055 6.610112 19 C 8.297663 10.464314 6.488057 1.157923 9.187821 20 C 5.691058 7.916413 2.466482 5.385898 6.925270 21 C 6.608413 8.853014 3.731770 4.830890 7.807071 22 C 7.329988 9.584232 4.877060 3.508247 8.427512 23 C 7.240762 9.463056 5.082480 2.596094 8.245835 24 C 6.413353 8.591851 4.250743 3.508571 7.413470 25 C 5.582584 7.776009 2.869326 4.832122 6.708548 26 C 3.968310 4.256370 4.434249 11.372220 4.565968 27 C 4.311127 4.309570 5.216737 11.585272 4.639789 28 C 5.375118 4.839159 6.565205 12.913998 5.453554 29 C 6.067559 5.298171 7.223703 13.977683 6.132610 30 C 5.829438 5.251071 6.683910 13.809474 6.076240 31 C 4.847107 4.747989 5.348184 12.569047 5.340840 32 H 2.099620 2.152030 6.400580 9.769200 1.080735 33 H 3.229965 2.150778 6.133743 12.302847 3.150000 34 H 3.214249 4.975296 1.978815 8.181440 4.336965 35 H 5.108550 6.101515 3.321219 10.943661 6.142900 36 H 6.973696 8.972707 3.350893 7.706277 8.279822 37 H 6.978670 9.172675 4.068942 5.637101 8.201992 38 H 8.164168 10.401710 5.836391 3.487564 9.233987 39 H 6.665019 8.738215 4.893307 3.488211 7.544301 40 H 5.159581 7.245853 2.520733 5.647925 6.256010 41 H 4.110613 4.391350 4.985263 10.809139 4.449005 42 H 7.004080 6.004897 8.298800 14.987985 6.940474 43 H 6.626215 5.929047 7.431471 14.701859 6.849615 44 H 3.264195 3.971171 4.035064 10.905918 4.128819 45 H 2.521362 4.196575 2.733547 9.136802 3.756064 46 H 5.583212 6.871283 2.968451 9.613147 6.584475 47 H 6.623727 7.853548 3.464610 10.531452 7.699703 48 H 6.029652 6.830778 4.169488 11.308923 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339602 1.550137 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435024 2.956849 2.518804 1.506661 2.483361 17 C 7.216239 4.762546 4.810652 3.914175 4.677938 18 C 6.680771 4.355658 4.268650 3.669756 4.344331 19 C 10.414423 8.933250 8.936991 8.922578 9.254968 20 C 7.407994 5.334047 5.287203 4.936575 5.475517 21 C 8.397066 6.366934 6.524203 6.143356 6.765304 22 C 9.283945 7.446825 7.594080 7.342835 7.879646 23 C 9.285112 7.636651 7.628457 7.536989 7.918453 24 C 8.402477 6.804485 6.607913 6.600021 6.859490 25 C 7.418060 5.607352 5.350925 5.237108 5.548839 26 C 3.205110 2.506559 1.523983 2.531170 3.006520 27 C 3.592663 3.568736 2.536958 3.623769 3.675463 28 C 4.221045 4.698754 3.806972 4.768907 4.683884 29 C 4.521341 5.054382 4.348103 5.121335 5.137513 30 C 4.214365 4.367901 3.843128 4.414494 4.679958 31 C 3.558722 3.090520 2.553833 3.112251 3.643578 32 H 3.132447 4.460835 5.181552 6.618660 7.568241 33 H 1.081515 2.856903 3.537615 4.810538 5.839980 34 H 4.348342 2.645110 1.931030 2.509851 3.072152 35 H 4.877060 2.762450 2.165317 1.092984 2.159909 36 H 8.138760 5.719119 5.868610 4.950110 5.679110 37 H 8.632419 6.514098 6.807157 6.304161 7.042580 38 H 10.122819 8.306495 8.554163 8.274271 8.860739 39 H 8.657433 7.269026 6.957125 7.080296 7.202173 40 H 6.864765 5.126945 4.639043 4.612791 4.771668 41 H 3.905895 3.820641 2.739645 3.875090 3.819101 42 H 5.344982 6.099399 5.431038 6.173130 6.106606 43 H 4.867583 5.044417 4.688193 5.085132 5.397152 44 H 2.736171 1.091211 2.188949 2.810630 4.234437 45 H 3.312051 1.091443 2.178593 2.765428 4.188948 46 H 6.001217 4.198179 2.769848 2.164863 1.091992 47 H 6.785714 4.710426 3.502155 2.169655 1.092017 48 H 5.788070 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367026 0.000000 19 C 7.737143 6.608807 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861022 6.236331 5.758850 10.319757 6.777580 27 C 4.886776 7.252649 6.585548 10.596702 7.417952 28 C 6.136827 8.537849 7.935593 11.944009 8.799312 29 C 6.574815 8.974322 8.560676 12.968177 9.573899 30 C 5.854472 8.179282 7.946961 12.750447 9.092526 31 C 4.506560 6.813913 6.585650 11.490644 7.752126 32 H 6.802505 8.040116 7.144450 9.017919 7.252925 33 H 5.688167 7.593776 7.199246 11.311215 8.077987 34 H 2.489647 4.245324 3.229470 7.127379 3.830099 35 H 2.120816 4.259073 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734926 2.724661 4.588577 2.160809 38 H 6.861880 5.068454 4.649429 2.673531 3.405619 39 H 6.185297 5.879598 4.636445 2.673578 3.405806 40 H 3.776261 4.027366 2.685752 4.597609 2.150682 41 H 4.924991 7.180643 6.337444 9.864256 6.984473 42 H 7.639957 10.041067 9.638792 13.993277 10.647319 43 H 6.488253 8.719917 8.630991 13.624773 9.850627 44 H 3.343052 5.069780 4.941490 9.816868 6.063097 45 H 2.571579 3.923261 3.505729 8.053051 4.429420 46 H 2.756874 4.791227 4.174153 8.553967 5.068667 47 H 2.695102 4.494764 4.395883 9.426960 5.581263 48 H 3.437676 5.711761 5.399199 10.229372 6.521033 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038288 9.086712 9.048661 7.955563 6.740587 27 C 8.739239 9.657339 9.422904 8.216282 7.123878 28 C 10.121146 11.043232 10.791148 9.566189 8.494251 29 C 10.854861 11.876020 11.752677 10.586027 9.433957 30 C 10.305433 11.423972 11.461918 10.391419 9.153718 31 C 8.942459 10.082141 10.175741 9.154190 7.887199 32 H 8.052812 8.508263 8.217799 7.430311 6.913476 33 H 9.089792 10.064361 10.129094 9.234557 8.168004 34 H 5.155274 6.041791 5.873080 4.756911 3.574064 35 H 6.798177 8.069729 8.394619 7.545774 6.169706 36 H 2.924864 4.245392 5.261167 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327010 9.130445 8.762337 7.500638 6.509486 42 H 11.934166 12.945729 12.796272 11.610254 10.478407 43 H 11.013352 12.183944 12.307600 11.286237 10.016520 44 H 7.009635 8.170410 8.489842 7.732989 6.498143 45 H 5.364688 6.456047 6.741633 6.029211 4.846709 46 H 6.425471 7.411138 7.280432 6.125339 4.893939 47 H 6.780643 7.934293 8.075967 7.110763 5.798508 48 H 7.825723 8.926569 8.915990 7.805409 6.523576 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463808 6.245561 7.015987 7.070930 33 H 3.044612 3.538539 3.906567 3.883830 3.429594 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021670 4.065927 36 H 7.287380 8.326634 9.605387 10.008475 9.166959 37 H 8.326564 9.166304 10.530259 11.147877 10.474733 38 H 10.060624 10.676260 12.062382 12.863772 12.365111 39 H 8.192226 8.270727 9.572517 10.686787 10.632456 40 H 5.931143 6.198631 7.549478 8.541130 8.353972 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969038 4.034870 45 H 3.457244 4.471193 5.688339 6.113747 5.417500 46 H 3.347511 3.694320 4.800471 5.516774 5.290122 47 H 4.007647 4.731059 5.656814 5.990289 5.435600 48 H 2.667873 3.178208 3.938817 4.281186 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965707 4.924728 0.000000 35 H 2.796605 7.125243 4.720582 3.515375 0.000000 36 H 7.805688 8.861249 8.518263 5.285996 5.201888 37 H 9.093204 8.517745 9.254880 5.684281 6.805406 38 H 11.009678 9.276736 10.904654 7.065816 8.938828 39 H 9.467878 7.465759 9.520447 5.037466 8.088555 40 H 7.143733 6.519511 7.581085 2.783346 5.628341 41 H 3.371838 5.125045 4.127364 3.185702 4.516306 42 H 3.388287 7.774444 4.645842 6.937066 6.028438 43 H 2.134542 7.864235 3.942677 6.556791 4.534056 44 H 2.799577 5.165051 2.694559 3.631031 2.580169 45 H 4.099091 4.604305 3.798733 2.525954 3.094548 46 H 4.288573 7.319559 6.176975 2.624356 3.062927 47 H 4.442129 8.545726 6.759405 3.894336 2.514833 48 H 3.111814 7.776610 5.647063 3.725713 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304751 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479221 0.000000 41 H 8.257416 8.866756 10.172349 7.450357 5.536716 42 H 11.070686 12.230963 13.937820 11.672014 9.566255 43 H 9.655698 11.096941 13.091862 11.581534 9.261084 44 H 5.955825 7.009056 8.972997 8.261425 6.070473 45 H 4.829007 5.474444 7.277480 6.601010 4.538288 46 H 5.804417 6.861100 8.438363 6.353474 4.009294 47 H 5.388528 6.968955 8.867602 7.527524 5.133015 48 H 6.710712 8.105497 9.918284 8.070931 5.680737 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966343 4.506574 0.000000 45 H 4.552396 7.169164 6.066643 1.778082 0.000000 46 H 3.522806 6.479799 6.126917 4.755448 4.377545 47 H 4.896045 6.910791 6.020252 4.915510 4.848513 48 H 3.518270 5.183752 4.622200 4.442344 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935304474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000014 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2776 2681. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000016 -0.000003002 -0.000001258 2 9 -0.000000911 -0.000001327 -0.000000258 3 9 0.000001038 0.000002898 0.000000928 4 8 0.000000379 0.000001027 0.000000121 5 7 -0.000002151 0.000000734 0.000001012 6 7 -0.000002127 0.000001422 0.000000892 7 7 -0.000002790 0.000002188 0.000001739 8 7 0.000000682 -0.000000769 -0.000000435 9 7 0.000001334 0.000001245 0.000000184 10 6 -0.000002560 0.000002305 0.000001812 11 6 -0.000002590 0.000001009 0.000001181 12 6 -0.000001344 -0.000000059 0.000000281 13 6 -0.000000043 -0.000000161 -0.000000108 14 6 0.000000445 -0.000001118 -0.000000633 15 6 0.000001865 -0.000000843 -0.000000890 16 6 0.000000496 -0.000001575 -0.000000794 17 6 0.000000235 -0.000002704 -0.000001204 18 6 0.000000470 -0.000001547 -0.000000737 19 6 0.000001085 0.000000746 -0.000000018 20 6 0.000000633 -0.000000951 -0.000000573 21 6 0.000000170 -0.000001395 -0.000000752 22 6 0.000000450 -0.000000980 -0.000000442 23 6 0.000000958 0.000000222 -0.000000208 24 6 0.000001469 0.000000721 -0.000000015 25 6 0.000001044 0.000000209 -0.000000261 26 6 -0.000000030 0.000000410 0.000000246 27 6 0.000000489 0.000001525 0.000000486 28 6 0.000000546 0.000001889 0.000000565 29 6 0.000000122 0.000001126 0.000000508 30 6 -0.000000458 0.000000104 0.000000178 31 6 -0.000000535 -0.000000192 0.000000065 32 1 -0.000002816 0.000002949 0.000002009 33 1 -0.000002643 0.000000801 0.000001058 34 1 0.000000511 0.000000423 0.000000218 35 1 0.000000152 -0.000001713 -0.000000748 36 1 -0.000000006 -0.000003309 -0.000001379 37 1 -0.000000308 -0.000002316 -0.000000891 38 1 0.000000032 -0.000001319 -0.000000560 39 1 0.000001814 0.000001609 0.000000145 40 1 0.000001532 0.000000598 -0.000000208 41 1 0.000000879 0.000002014 0.000000583 42 1 0.000000122 0.000001528 0.000000579 43 1 -0.000000787 -0.000000451 0.000000030 44 1 -0.000001864 -0.000000887 0.000000121 45 1 -0.000001493 -0.000000650 0.000000201 46 1 0.000002298 -0.000000217 -0.000000701 47 1 0.000002285 -0.000001635 -0.000001305 48 1 0.000001940 -0.000000583 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000062 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 93 DE= -2.91D-11 DEPred=-2.91D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00254 0.00281 0.00388 0.00697 Eigenvalues --- 0.00751 0.00945 0.01100 0.01569 0.01650 Eigenvalues --- 0.01761 0.01767 0.01887 0.02009 0.02103 Eigenvalues --- 0.02144 0.02154 0.02173 0.02193 0.02196 Eigenvalues --- 0.02209 0.02210 0.02226 0.02234 0.02244 Eigenvalues --- 0.02259 0.02268 0.02289 0.02372 0.02467 Eigenvalues --- 0.02493 0.02685 0.02895 0.03669 0.04538 Eigenvalues --- 0.04883 0.05140 0.05205 0.05462 0.05549 Eigenvalues --- 0.05667 0.06035 0.06735 0.06956 0.07966 Eigenvalues --- 0.08434 0.08600 0.08992 0.09474 0.12740 Eigenvalues --- 0.14273 0.15533 0.15812 0.15878 0.15972 Eigenvalues --- 0.15987 0.15991 0.15998 0.16005 0.16011 Eigenvalues --- 0.16028 0.16051 0.16364 0.17857 0.17954 Eigenvalues --- 0.19121 0.20141 0.21727 0.22011 0.22058 Eigenvalues --- 0.22766 0.22960 0.23156 0.23619 0.23756 Eigenvalues --- 0.24501 0.24546 0.24761 0.24955 0.25029 Eigenvalues --- 0.25160 0.25421 0.25888 0.26364 0.27790 Eigenvalues --- 0.29297 0.30280 0.30387 0.31091 0.33003 Eigenvalues --- 0.33326 0.34041 0.34228 0.34545 0.34573 Eigenvalues --- 0.34697 0.34926 0.35100 0.35451 0.35481 Eigenvalues --- 0.35504 0.35544 0.35566 0.35622 0.35660 Eigenvalues --- 0.35878 0.36017 0.36202 0.37355 0.38285 Eigenvalues --- 0.39113 0.39425 0.40860 0.42232 0.42558 Eigenvalues --- 0.43217 0.44559 0.45667 0.45791 0.46297 Eigenvalues --- 0.46751 0.47091 0.47161 0.47594 0.48052 Eigenvalues --- 0.49350 0.49672 0.50117 0.52032 0.52711 Eigenvalues --- 0.53492 0.54181 0.55872 0.58300 0.61345 Eigenvalues --- 0.64879 0.68589 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-6.53549757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68253141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 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 0.000130 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.574894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947343 6.664802 2 9 0 -2.011676 10.803069 2.889775 3 9 0 2.350248 9.529781 -0.057539 4 8 0 1.107031 8.410679 4.442004 5 7 0 1.134230 11.170541 5.057574 6 7 0 2.182601 10.901229 5.861198 7 7 0 2.702064 12.555213 4.412912 8 7 0 -0.483033 7.355945 6.490641 9 7 0 3.712654 4.225164 12.039512 10 6 0 3.095531 11.755700 5.439673 11 6 0 1.462551 12.152704 4.199080 12 6 0 -0.086743 10.392890 5.137867 13 6 0 -0.045009 9.172786 4.182603 14 6 0 -1.330226 8.307880 4.366041 15 6 0 -1.303502 7.079296 3.446891 16 6 0 -1.463212 7.860765 5.798673 17 6 0 -2.194713 7.255875 8.035743 18 6 0 -0.875991 7.013146 7.769636 19 6 0 2.938076 4.698442 11.320609 20 6 0 0.107487 6.424505 8.696823 21 6 0 -0.142971 6.372163 10.074303 22 6 0 0.779619 5.804006 10.938439 23 6 0 1.975776 5.285896 10.427742 24 6 0 2.242404 5.340300 9.055403 25 6 0 1.310182 5.907547 8.199315 26 6 0 0.060978 9.664509 2.744027 27 6 0 1.175188 9.353315 1.965694 28 6 0 1.265679 9.842706 0.671714 29 6 0 0.286418 10.641209 0.103401 30 6 0 -0.830069 10.957712 0.870904 31 6 0 -0.920389 10.467523 2.162844 32 1 0 4.075878 11.808416 5.891479 33 1 0 0.775088 12.536824 3.457783 34 1 0 0.974042 7.975491 5.303717 35 1 0 -2.195510 8.928136 4.118696 36 1 0 -2.751234 7.051335 8.938285 37 1 0 -1.057055 6.792772 10.479326 38 1 0 0.584432 5.766615 12.004079 39 1 0 3.171397 4.937517 8.667983 40 1 0 1.505819 5.947185 7.134048 41 1 0 1.965559 8.736558 2.373465 42 1 0 0.399752 11.002896 -0.911419 43 1 0 -1.629390 11.578504 0.483763 44 1 0 -0.934966 11.038165 4.903602 45 1 0 -0.171372 10.052837 6.171525 46 1 0 -0.415537 6.478921 3.655488 47 1 0 -2.191336 6.465062 3.611115 48 1 0 -1.283043 7.385933 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828161 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660600 4.226024 4.800402 0.000000 5 N 5.455274 3.838113 5.507737 2.827809 0.000000 6 N 5.987411 5.141103 6.077863 3.061666 1.348118 7 N 7.641803 5.254455 5.409431 4.440961 2.188837 8 N 2.555512 5.213986 7.458666 2.799586 4.384103 9 N 9.343841 12.639402 13.279072 9.057038 10.180078 10 C 7.260242 5.787318 5.977416 4.017293 2.082093 11 C 6.584141 3.950449 5.078045 3.766717 1.345158 12 C 4.072525 2.987898 5.803114 2.416295 1.449815 13 C 4.022198 2.863041 4.882981 1.405451 2.479355 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723251 3.831237 5.624571 2.928054 5.027437 16 C 1.734138 4.173686 7.184936 2.957889 4.272066 17 C 1.716966 6.252765 9.556596 5.014983 5.939358 18 C 2.539539 6.282224 8.832142 4.118084 5.355390 19 C 8.188734 11.525861 12.375363 8.027991 9.185180 20 C 3.984525 7.575255 9.555709 4.800778 6.068212 21 C 4.696682 8.645370 10.901418 6.118893 7.058558 22 C 6.071701 9.877396 11.715793 7.007540 7.969318 23 C 6.755381 10.156767 11.317769 6.807940 8.010989 24 C 6.293533 9.271139 10.030408 5.656833 7.155585 25 C 4.977564 7.949346 9.076230 4.519329 6.131933 26 C 5.240798 2.369273 3.620454 2.355725 2.961841 27 C 6.417438 3.621024 2.346354 2.650531 3.586601 28 C 7.575736 4.072242 1.343883 4.036206 4.584342 29 C 7.801797 3.615427 2.349590 4.946933 5.053989 30 C 6.868861 2.344345 3.607688 4.795048 4.629468 31 C 5.549005 1.353487 4.062822 3.679077 3.618723 32 H 8.065521 6.861432 6.600059 4.739160 3.123391 33 H 6.732168 3.330854 4.886812 4.254874 2.134255 34 H 4.165832 4.768315 5.749158 0.974487 3.208519 35 H 2.834386 2.249315 6.202164 3.358433 4.122747 36 H 2.452842 7.155902 10.634503 6.078699 6.864737 37 H 4.417749 8.636844 11.407298 6.614390 7.304929 38 H 6.771130 10.732017 12.757827 8.028024 8.818085 39 H 7.120633 9.729164 9.894337 5.846654 7.485699 40 H 4.918511 7.346172 8.078798 3.670823 5.633230 41 H 6.582535 4.511701 2.585917 2.263210 3.717502 42 H 8.834255 4.505995 2.589134 5.989905 6.016347 43 H 7.291725 2.556625 4.508636 5.761144 5.359456 44 H 4.094898 2.295663 6.138466 3.359539 2.079135 45 H 3.531285 3.836594 6.740430 2.705964 2.048108 46 H 4.207390 4.672498 5.544717 2.582346 5.136042 47 H 3.481052 4.401240 6.593748 3.918550 5.940805 48 H 4.619211 3.528294 4.881607 3.307200 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480049 6.441598 0.000000 9 N 9.224016 11.339138 7.628601 0.000000 10 C 1.319563 1.359513 5.767885 10.032332 0.000000 11 C 2.201658 1.320655 5.660870 11.374587 2.088853 12 C 2.435474 3.602588 3.348145 10.005447 3.474940 13 C 3.281378 4.363515 2.969818 10.016488 4.256132 14 C 4.615290 5.856739 2.477466 10.048948 5.712046 15 C 5.708674 6.852986 3.164509 10.350895 6.722457 16 C 4.747660 6.427106 1.301697 8.885678 6.006791 17 C 6.097387 8.073804 2.308074 7.753217 7.414492 18 C 5.302293 7.401660 1.381215 6.860055 6.610109 19 C 8.297619 10.464264 6.488058 1.157923 9.187768 20 C 5.691039 7.916395 2.466482 5.385898 6.925249 21 C 6.608402 8.853004 3.731769 4.830890 7.807059 22 C 7.329967 9.584211 4.877060 3.508247 8.427487 23 C 7.240723 9.463015 5.082480 2.596094 8.245790 24 C 6.413303 8.591797 4.250745 3.508571 7.413413 25 C 5.582541 7.775966 2.869328 4.832122 6.708502 26 C 3.968314 4.256370 4.434245 11.372214 4.565972 27 C 4.311133 4.309568 5.216735 11.585270 4.639795 28 C 5.375124 4.839159 6.565203 12.913997 5.453562 29 C 6.067565 5.298174 7.223701 13.977678 6.132619 30 C 5.829443 5.251075 6.683907 13.809466 6.076247 31 C 4.847109 4.747991 5.348180 12.569038 5.340845 32 H 2.099620 2.152030 6.400559 9.769132 1.080735 33 H 3.229964 2.150778 6.133727 12.302807 3.150000 34 H 3.214241 4.975284 1.978811 8.181436 4.336956 35 H 5.108548 6.101515 3.321217 10.943659 6.142900 36 H 6.973727 8.972744 3.350893 7.706276 8.279855 37 H 6.978674 9.172681 4.068940 5.637101 8.201995 38 H 8.164153 10.401695 5.836390 3.487564 9.233969 39 H 6.664955 8.738146 4.893309 3.488211 7.544227 40 H 5.159529 7.245801 2.520736 5.647925 6.255953 41 H 4.110619 4.391345 4.985262 10.809140 4.449010 42 H 7.004086 6.004900 8.298798 14.987981 6.940483 43 H 6.626219 5.929053 7.431468 14.701849 6.849622 44 H 3.264194 3.971171 4.035056 10.905896 4.128818 45 H 2.521361 4.196575 2.733531 9.136777 3.756063 46 H 5.583215 6.871278 2.968471 9.613181 6.584476 47 H 6.623728 7.853546 3.464628 10.531483 7.699704 48 H 6.029655 6.830776 4.169501 11.308950 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827204 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956854 2.518806 1.506662 2.483360 17 C 7.216266 4.762572 4.810662 3.914174 4.677926 18 C 6.680771 4.355662 4.268651 3.669757 4.344336 19 C 10.414383 8.933228 8.936984 8.922581 9.254992 20 C 7.407979 5.334039 5.287201 4.936577 5.475530 21 C 8.397059 6.366931 6.524203 6.143356 6.765313 22 C 9.283928 7.446816 7.594078 7.342836 7.879660 23 C 9.285079 7.636632 7.628450 7.536992 7.918474 24 C 8.402434 6.804460 6.607904 6.600025 6.859516 25 C 7.418025 5.607332 5.350917 5.237112 5.548862 26 C 3.205106 2.506558 1.523982 2.531169 3.006517 27 C 3.592655 3.568735 2.536958 3.623769 3.675461 28 C 4.221038 4.698753 3.806972 4.768907 4.683881 29 C 4.521338 5.054381 4.348103 5.121334 5.137509 30 C 4.214365 4.367898 3.843128 4.414494 4.679953 31 C 3.558721 3.090518 2.553832 3.112251 3.643574 32 H 3.132447 4.460836 5.181554 6.618660 7.568243 33 H 1.081515 2.856902 3.537609 4.810535 5.839971 34 H 4.348330 2.645107 1.931030 2.509854 3.072161 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138797 5.719151 5.868623 4.950110 5.679095 37 H 8.632426 6.514103 6.807160 6.304159 7.042582 38 H 10.122808 8.306489 8.554162 8.274271 8.860750 39 H 8.657377 7.268995 6.957112 7.080301 7.202204 40 H 6.864720 5.126918 4.639031 4.612797 4.771697 41 H 3.905886 3.820642 2.739645 3.875090 3.819100 42 H 5.344979 6.099397 5.431038 6.173129 6.106601 43 H 4.867585 5.044415 4.688193 5.085131 5.397147 44 H 2.736172 1.091211 2.188949 2.810633 4.234437 45 H 3.312052 1.091443 2.178594 2.765427 4.188949 46 H 6.001211 4.198180 2.769847 2.164863 1.091992 47 H 6.785710 4.710427 3.502155 2.169655 1.092018 48 H 5.788064 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400441 26 C 3.861023 6.236338 5.758851 10.319751 6.777578 27 C 4.886776 7.252654 6.585549 10.596700 7.417952 28 C 6.136827 8.537853 7.935594 11.944008 8.799312 29 C 6.574815 8.974327 8.560677 12.968174 9.573898 30 C 5.854473 8.179290 7.946962 12.750440 9.092524 31 C 4.506561 6.813922 6.585651 11.490636 7.752123 32 H 6.802505 8.040137 7.144445 9.017858 7.252901 33 H 5.688170 7.593804 7.199247 11.311180 8.077975 34 H 2.489649 4.245330 3.229472 7.127375 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734928 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673530 3.405619 39 H 6.185299 5.879596 4.636445 2.673579 3.405806 40 H 3.776263 4.027364 2.685752 4.597609 2.150682 41 H 4.924991 7.180646 6.337446 9.864257 6.984475 42 H 7.639957 10.041072 9.638793 13.993274 10.647319 43 H 6.488255 8.719926 8.630993 13.624765 9.850624 44 H 3.343062 5.069811 4.941498 9.816848 6.063093 45 H 2.571585 3.923291 3.505733 8.053028 4.429411 46 H 2.756874 4.791217 4.174161 8.553999 5.068686 47 H 2.695099 4.494744 4.395887 9.426989 5.581278 48 H 3.437675 5.711750 5.399204 10.229397 6.521045 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038288 9.086710 9.048656 7.955556 6.740581 27 C 8.739242 9.657340 9.422903 8.216277 7.123873 28 C 10.121149 11.043233 10.791147 9.566185 8.494247 29 C 10.854862 11.876019 11.752673 10.586022 9.433953 30 C 10.305432 11.423968 11.461912 10.391412 9.153713 31 C 8.942457 10.082137 10.175735 9.154182 7.887193 32 H 8.052797 8.508235 8.217748 7.430246 6.913424 33 H 9.089786 10.064347 10.129064 9.234518 8.167973 34 H 5.155276 6.041791 5.873077 4.756903 3.574056 35 H 6.798173 8.069726 8.394617 7.545775 6.169707 36 H 2.924866 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762338 7.500634 6.509482 42 H 11.934166 12.945729 12.796269 11.610250 10.478403 43 H 11.013350 12.183940 12.307593 11.286230 10.016515 44 H 7.009635 8.170403 8.489826 7.732968 6.498127 45 H 5.364684 6.456037 6.741613 6.029184 4.846686 46 H 6.425486 7.411159 7.280461 6.125373 4.893969 47 H 6.780651 7.934308 8.075993 7.110796 5.798537 48 H 7.825732 8.926583 8.916011 7.805436 6.523599 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533734 5.463817 6.245572 7.015998 7.070939 33 H 3.044601 3.538522 3.906550 3.883817 3.429587 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287389 8.326640 9.605392 10.008482 9.166968 37 H 8.326567 9.166309 10.530263 11.147879 10.474733 38 H 10.060623 10.676263 12.062385 12.863772 12.365108 39 H 8.192216 8.270719 9.572511 10.686780 10.632447 40 H 5.931134 6.198623 7.549472 8.541125 8.353966 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990334 4.917401 4.969032 4.034864 45 H 3.457243 4.471193 5.688339 6.113746 5.417497 46 H 3.347506 3.694314 4.800464 5.516766 5.290115 47 H 4.007645 4.731057 5.656811 5.990286 5.435597 48 H 2.667871 3.178207 3.938815 4.281181 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965699 4.924715 0.000000 35 H 2.796606 7.125242 4.720582 3.515376 0.000000 36 H 7.805700 8.861281 8.518301 5.286004 5.201889 37 H 9.093203 8.517747 9.254888 5.684286 6.805400 38 H 11.009675 9.276715 10.904644 7.065818 8.938823 39 H 9.467868 7.465675 9.520397 5.037454 8.088556 40 H 7.143726 6.519449 7.581045 2.783330 5.628344 41 H 3.371839 5.125054 4.127347 3.185703 4.516307 42 H 3.388287 7.774457 4.645830 6.937067 6.028439 43 H 2.134543 7.864244 3.942675 6.556791 4.534058 44 H 2.799571 5.165050 2.694561 3.631029 2.580169 45 H 4.099088 4.604304 3.798734 2.525952 3.094543 46 H 4.288567 7.319561 6.176963 2.624368 3.062927 47 H 4.442126 8.545728 6.759399 3.894344 2.514833 48 H 3.111808 7.776615 5.647052 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304757 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257420 8.866763 10.172355 7.450350 5.536707 42 H 11.070692 12.230965 13.937820 11.672008 9.566250 43 H 9.655710 11.096940 13.091858 11.581525 9.261079 44 H 5.955864 7.009063 8.972992 8.261397 6.070453 45 H 4.829044 5.474450 7.277473 6.600977 4.538259 46 H 5.804402 6.861108 8.438382 6.353513 4.009331 47 H 5.388501 6.968953 8.867614 7.527564 5.133051 48 H 6.710698 8.105499 9.918296 8.070963 5.680765 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484644 5.966337 4.506569 0.000000 45 H 4.552398 7.169163 6.066639 1.778083 0.000000 46 H 3.522801 6.479791 6.126910 4.755449 4.377549 47 H 4.896044 6.910788 6.020249 4.915512 4.848514 48 H 3.518272 5.183747 4.622192 4.442340 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936981890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000031 -0.000011 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2035 87. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000159 -0.000002859 -0.000001169 2 9 -0.000001092 -0.000001295 -0.000000308 3 9 0.000001020 0.000002927 0.000000940 4 8 0.000000483 0.000000870 0.000000286 5 7 -0.000002155 0.000000722 0.000000827 6 7 -0.000001966 0.000001479 0.000001475 7 7 -0.000003124 0.000002261 0.000001873 8 7 0.000000626 -0.000001063 -0.000000775 9 7 0.000001308 0.000001175 0.000000181 10 6 -0.000002542 0.000002123 0.000001407 11 6 -0.000002403 0.000001290 0.000001081 12 6 -0.000001335 -0.000000287 0.000000234 13 6 -0.000000154 -0.000000151 0.000000134 14 6 0.000000595 -0.000001033 -0.000000577 15 6 0.000001734 -0.000000947 -0.000000931 16 6 0.000000303 -0.000001499 -0.000000765 17 6 0.000000107 -0.000002536 -0.000001105 18 6 0.000000358 -0.000001508 -0.000000675 19 6 0.000000956 0.000000917 -0.000000192 20 6 0.000000586 -0.000000899 -0.000000575 21 6 0.000000205 -0.000001465 -0.000000461 22 6 0.000000337 -0.000000862 -0.000000498 23 6 0.000001074 0.000000111 -0.000000079 24 6 0.000001308 0.000000723 -0.000000111 25 6 0.000001444 0.000000071 -0.000000318 26 6 0.000000058 0.000000412 0.000000053 27 6 0.000000434 0.000001482 0.000000574 28 6 0.000000608 0.000001859 0.000000521 29 6 0.000000030 0.000001221 0.000000493 30 6 -0.000000466 0.000000098 0.000000199 31 6 -0.000000356 -0.000000306 -0.000000106 32 1 -0.000002828 0.000002928 0.000002045 33 1 -0.000002568 0.000000861 0.000001124 34 1 0.000000499 0.000000604 0.000000028 35 1 0.000000149 -0.000001805 -0.000000726 36 1 0.000000044 -0.000003291 -0.000001365 37 1 -0.000000267 -0.000002263 -0.000000851 38 1 0.000000017 -0.000001278 -0.000000560 39 1 0.000001843 0.000001545 0.000000103 40 1 0.000001542 0.000000554 -0.000000201 41 1 0.000000866 0.000002050 0.000000628 42 1 0.000000143 0.000001513 0.000000586 43 1 -0.000000833 -0.000000466 0.000000045 44 1 -0.000001846 -0.000000953 0.000000229 45 1 -0.000001512 -0.000000570 0.000000172 46 1 0.000002295 -0.000000191 -0.000000723 47 1 0.000002352 -0.000001615 -0.000001339 48 1 0.000001967 -0.000000654 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000490 RMS 0.000000096 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 94 DE= -1.55D-11 DEPred=-1.57D-11 R= 9.82D-01 Trust test= 9.82D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00207 0.00252 0.00267 0.00352 0.00435 Eigenvalues --- 0.00733 0.00948 0.01065 0.01461 0.01651 Eigenvalues --- 0.01756 0.01807 0.01893 0.02007 0.02103 Eigenvalues --- 0.02144 0.02153 0.02173 0.02192 0.02196 Eigenvalues --- 0.02209 0.02210 0.02227 0.02234 0.02246 Eigenvalues --- 0.02263 0.02268 0.02291 0.02376 0.02476 Eigenvalues --- 0.02497 0.02633 0.02888 0.03662 0.04548 Eigenvalues --- 0.04836 0.04977 0.05157 0.05430 0.05559 Eigenvalues --- 0.05664 0.05991 0.06746 0.06939 0.07788 Eigenvalues --- 0.08513 0.08624 0.08973 0.09456 0.12681 Eigenvalues --- 0.14086 0.15519 0.15791 0.15886 0.15964 Eigenvalues --- 0.15981 0.15988 0.15996 0.16003 0.16011 Eigenvalues --- 0.16017 0.16055 0.16345 0.17744 0.17930 Eigenvalues --- 0.19024 0.19758 0.21780 0.22011 0.22063 Eigenvalues --- 0.22834 0.23012 0.23083 0.23619 0.23735 Eigenvalues --- 0.24506 0.24535 0.24772 0.24947 0.25039 Eigenvalues --- 0.25174 0.25475 0.25919 0.26210 0.27753 Eigenvalues --- 0.29309 0.29988 0.30352 0.31064 0.33167 Eigenvalues --- 0.33341 0.34031 0.34487 0.34568 0.34608 Eigenvalues --- 0.34695 0.34941 0.35119 0.35441 0.35481 Eigenvalues --- 0.35505 0.35546 0.35558 0.35602 0.35651 Eigenvalues --- 0.35874 0.36026 0.36231 0.37240 0.38388 Eigenvalues --- 0.38805 0.39143 0.40902 0.42253 0.42555 Eigenvalues --- 0.43438 0.44504 0.45624 0.45791 0.46374 Eigenvalues --- 0.46745 0.47131 0.47152 0.47574 0.48041 Eigenvalues --- 0.49332 0.49560 0.50130 0.51714 0.52190 Eigenvalues --- 0.53483 0.54100 0.55777 0.58416 0.61363 Eigenvalues --- 0.64877 0.68333 1.29813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.74710641D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38214 0.61786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 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-0.00019 D98 -3.13389 0.00000 -0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 -0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00034 0.00000 -0.00000 0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.606602D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947380 6.664816 2 9 0 -2.011678 10.803059 2.889767 3 9 0 2.350258 9.529780 -0.057533 4 8 0 1.107036 8.410687 4.442010 5 7 0 1.134221 11.170554 5.057569 6 7 0 2.182595 10.901249 5.861189 7 7 0 2.702044 12.555236 4.412901 8 7 0 -0.483032 7.355941 6.490642 9 7 0 3.712642 4.225122 12.039502 10 6 0 3.095519 11.755726 5.439661 11 6 0 1.462532 12.152719 4.199073 12 6 0 -0.086747 10.392895 5.137866 13 6 0 -0.045006 9.172789 4.182604 14 6 0 -1.330221 8.307878 4.366044 15 6 0 -1.303490 7.079290 3.446900 16 6 0 -1.463208 7.860772 5.798677 17 6 0 -2.194704 7.255908 8.035756 18 6 0 -0.875987 7.013156 7.769641 19 6 0 2.938066 4.698409 11.320602 20 6 0 0.107488 6.424504 8.696826 21 6 0 -0.142969 6.372159 10.074306 22 6 0 0.779618 5.803991 10.938439 23 6 0 1.975770 5.285874 10.427739 24 6 0 2.242396 5.340281 9.055400 25 6 0 1.310178 5.907538 8.199314 26 6 0 0.060981 9.664507 2.744027 27 6 0 1.175195 9.353316 1.965698 28 6 0 1.265686 9.842703 0.671716 29 6 0 0.286422 10.641200 0.103398 30 6 0 -0.830067 10.957701 0.870897 31 6 0 -0.920388 10.467515 2.162839 32 1 0 4.075867 11.808447 5.891463 33 1 0 0.775065 12.536835 3.457778 34 1 0 0.974045 7.975496 5.303721 35 1 0 -2.195507 8.928129 4.118694 36 1 0 -2.751221 7.051383 8.938304 37 1 0 -1.057049 6.792772 10.479332 38 1 0 0.584431 5.766598 12.004079 39 1 0 3.171387 4.937492 8.667976 40 1 0 1.505814 5.947178 7.134048 41 1 0 1.965567 8.736564 2.373472 42 1 0 0.399757 11.002884 -0.911423 43 1 0 -1.629391 11.578487 0.483753 44 1 0 -0.934975 11.038163 4.903600 45 1 0 -0.171372 10.052843 6.171525 46 1 0 -0.415523 6.478919 3.655503 47 1 0 -2.191322 6.465053 3.611125 48 1 0 -1.283029 7.385922 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828148 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660595 4.226025 4.800402 0.000000 5 N 5.455250 3.838111 5.507736 2.827811 0.000000 6 N 5.987391 5.141102 6.077854 3.061666 1.348118 7 N 7.641778 5.254449 5.409428 4.440966 2.188837 8 N 2.555512 5.213990 7.458667 2.799590 4.384117 9 N 9.343841 12.639413 13.279072 9.057043 10.180112 10 C 7.260220 5.787314 5.977406 4.017294 2.082093 11 C 6.584115 3.950444 5.078047 3.766722 1.345158 12 C 4.072500 2.987900 5.803114 2.416295 1.449815 13 C 4.022188 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882772 2.440607 3.840129 15 C 3.723266 3.831238 5.624574 2.928054 5.027437 16 C 1.734138 4.173684 7.184936 2.957889 4.272065 17 C 1.716966 6.252759 9.556595 5.014979 5.939343 18 C 2.539539 6.282224 8.832141 4.118083 5.355393 19 C 8.188734 11.525871 12.375364 8.027995 9.185211 20 C 3.984525 7.575259 9.555708 4.800780 6.068226 21 C 4.696682 8.645378 10.901418 6.118895 7.058574 22 C 6.071701 9.877405 11.715793 7.007543 7.969340 23 C 6.755381 10.156776 11.317769 6.807944 8.011017 24 C 6.293533 9.271145 10.030408 5.656837 7.155612 25 C 4.977565 7.949349 9.076229 4.519332 6.131955 26 C 5.240791 2.369273 3.620454 2.355725 2.961840 27 C 6.417434 3.621024 2.346354 2.650531 3.586600 28 C 7.575733 4.072242 1.343883 4.036205 4.584340 29 C 7.801792 3.615427 2.349590 4.946933 5.053987 30 C 6.868853 2.344345 3.607688 4.795049 4.629466 31 C 5.548996 1.353487 4.062822 3.679077 3.618721 32 H 8.065501 6.861428 6.600046 4.739161 3.123391 33 H 6.732140 3.330849 4.886822 4.254881 2.134255 34 H 4.165827 4.768316 5.749157 0.974487 3.208527 35 H 2.834384 2.249315 6.202164 3.358433 4.122747 36 H 2.452842 7.155893 10.634502 6.078694 6.864717 37 H 4.417749 8.636852 11.407299 6.614391 7.304940 38 H 6.771129 10.732028 12.757828 8.028027 8.818108 39 H 7.120634 9.729170 9.894336 5.846659 7.485730 40 H 4.918512 7.346173 8.078797 3.670827 5.633250 41 H 6.582533 4.511701 2.585917 2.263210 3.717502 42 H 8.834251 4.505995 2.589134 5.989905 6.016345 43 H 7.291716 2.556625 4.508636 5.761144 5.359454 44 H 4.094865 2.295668 6.138470 3.359539 2.079136 45 H 3.531260 3.836598 6.740428 2.705961 2.048108 46 H 4.207405 4.672500 5.544721 2.582346 5.136043 47 H 3.481076 4.401241 6.593751 3.918549 5.940806 48 H 4.619224 3.528297 4.881610 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480066 6.441613 0.000000 9 N 9.224059 11.339187 7.628601 0.000000 10 C 1.319563 1.359513 5.767902 10.032385 0.000000 11 C 2.201658 1.320655 5.660882 11.374626 2.088853 12 C 2.435474 3.602588 3.348155 10.005467 3.474940 13 C 3.281377 4.363515 2.969822 10.016495 4.256131 14 C 4.615291 5.856739 2.477465 10.048947 5.712047 15 C 5.708674 6.852988 3.164499 10.350878 6.722457 16 C 4.747662 6.427106 1.301697 8.885677 6.006792 17 C 6.097376 8.073790 2.308074 7.753217 7.414481 18 C 5.302300 7.401666 1.381215 6.860055 6.610117 19 C 8.297659 10.464309 6.488058 1.157923 9.187817 20 C 5.691059 7.916414 2.466482 5.385898 6.925271 21 C 6.608423 8.853025 3.731771 4.830890 7.807082 22 C 7.329996 9.584241 4.877061 3.508247 8.427520 23 C 7.240758 9.463053 5.082480 2.596094 8.245831 24 C 6.413339 8.591835 4.250743 3.508571 7.413455 25 C 5.582570 7.775995 2.869326 4.832122 6.708534 26 C 3.968309 4.256367 4.434248 11.372220 4.565967 27 C 4.311126 4.309566 5.216737 11.585273 4.639788 28 C 5.375117 4.839155 6.565204 12.913999 5.453553 29 C 6.067558 5.298167 7.223702 13.977683 6.132609 30 C 5.829437 5.251068 6.683909 13.809474 6.076239 31 C 4.847106 4.747986 5.348183 12.569046 5.340839 32 H 2.099620 2.152030 6.400577 9.769193 1.080735 33 H 3.229964 2.150778 6.133738 12.302842 3.150000 34 H 3.214249 4.975295 1.978814 8.181441 4.336966 35 H 5.108549 6.101513 3.321218 10.943661 6.142899 36 H 6.973711 8.972723 3.350893 7.706277 8.279838 37 H 6.978690 9.172696 4.068943 5.637101 8.202013 38 H 8.164182 10.401725 5.836392 3.487564 9.234003 39 H 6.664995 8.738190 4.893307 3.488211 7.544275 40 H 5.159556 7.245828 2.520732 5.647925 6.255984 41 H 4.110613 4.391346 4.985263 10.809141 4.449005 42 H 7.004079 6.004893 8.298800 14.987986 6.940473 43 H 6.626214 5.929044 7.431470 14.701858 6.849614 44 H 3.264195 3.971171 4.035061 10.905914 4.128818 45 H 2.521361 4.196575 2.733542 9.136797 3.756063 46 H 5.583214 6.871281 2.968458 9.613157 6.584476 47 H 6.623728 7.853547 3.464615 10.531459 7.699704 48 H 6.029654 6.830777 4.169493 11.308931 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827206 3.914052 2.551035 1.534591 0.000000 16 C 5.435025 2.956851 2.518805 1.506661 2.483360 17 C 7.216250 4.762556 4.810656 3.914175 4.677933 18 C 6.680774 4.355661 4.268651 3.669756 4.344332 19 C 10.414418 8.933246 8.936991 8.922579 9.254975 20 C 7.407994 5.334047 5.287204 4.936576 5.475521 21 C 8.397075 6.366940 6.524207 6.143357 6.765305 22 C 9.283952 7.446830 7.594083 7.342836 7.879649 23 C 9.285109 7.636648 7.628456 7.536991 7.918459 24 C 8.402464 6.804476 6.607909 6.600021 6.859499 25 C 7.418047 5.607343 5.350920 5.237108 5.548847 26 C 3.205106 2.506558 1.523983 2.531170 3.006519 27 C 3.592657 3.568735 2.536958 3.623770 3.675463 28 C 4.221039 4.698753 3.806972 4.768907 4.683884 29 C 4.521336 5.054382 4.348103 5.121335 5.137512 30 C 4.214361 4.367900 3.843128 4.414494 4.679956 31 C 3.558718 3.090520 2.553833 3.112251 3.643576 32 H 3.132447 4.460835 5.181553 6.618661 7.568243 33 H 1.081515 2.856902 3.537612 4.810535 5.839975 34 H 4.348340 2.645110 1.931030 2.509852 3.072154 35 H 4.877058 2.762448 2.165316 1.092984 2.159909 36 H 8.138775 5.719131 5.868615 4.950110 5.679104 37 H 8.632437 6.514110 6.807164 6.304162 7.042579 38 H 10.122832 8.306503 8.554169 8.274272 8.860740 39 H 8.657412 7.269012 6.957118 7.080296 7.202184 40 H 6.864742 5.126928 4.639033 4.612791 4.771679 41 H 3.905890 3.820641 2.739645 3.875091 3.819102 42 H 5.344977 6.099398 5.431038 6.173130 6.106604 43 H 4.867580 5.044417 4.688193 5.085131 5.397150 44 H 2.736171 1.091211 2.188950 2.810630 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001214 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861023 6.236334 5.758851 10.319757 6.777580 27 C 4.886777 7.252651 6.585549 10.596702 7.417953 28 C 6.136827 8.537851 7.935594 11.944011 8.799313 29 C 6.574815 8.974324 8.560677 12.968178 9.573899 30 C 5.854473 8.179285 7.946962 12.750446 9.092527 31 C 4.506560 6.813917 6.585652 11.490643 7.752126 32 H 6.802507 8.040128 7.144455 9.017914 7.252926 33 H 5.688167 7.593787 7.199248 11.311211 8.077987 34 H 2.489647 4.245326 3.229471 7.127379 3.830099 35 H 2.120816 4.259073 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734925 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185297 5.879599 4.636445 2.673578 3.405806 40 H 3.776261 4.027367 2.685752 4.597609 2.150682 41 H 4.924991 7.180644 6.337445 9.864258 6.984474 42 H 7.639957 10.041069 9.638793 13.993278 10.647320 43 H 6.488254 8.719921 8.630992 13.624772 9.850627 44 H 3.343054 5.069790 4.941493 9.816865 6.063097 45 H 2.571582 3.923274 3.505732 8.053047 4.429419 46 H 2.756874 4.791223 4.174156 8.553977 5.068673 47 H 2.695100 4.494755 4.395883 9.426966 5.581266 48 H 3.437675 5.711756 5.399200 10.229380 6.521036 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038292 9.086715 9.048661 7.955559 6.740584 27 C 8.739244 9.657343 9.422905 8.216279 7.123874 28 C 10.121151 11.043236 10.791149 9.566186 8.494248 29 C 10.854865 11.876024 11.752677 10.586024 9.433954 30 C 10.305437 11.423975 11.461917 10.391415 9.153714 31 C 8.942463 10.082144 10.175741 9.154186 7.887196 32 H 8.052825 8.508273 8.217795 7.430294 6.913461 33 H 9.089800 10.064367 10.129091 9.234545 8.167992 34 H 5.155278 6.041795 5.873081 4.756907 3.574059 35 H 6.798177 8.069729 8.394619 7.545774 6.169706 36 H 2.924863 4.245392 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130450 8.762338 7.500635 6.509482 42 H 11.934169 12.945732 12.796273 11.610251 10.478404 43 H 11.013356 12.183947 12.307599 11.286233 10.016517 44 H 7.009641 8.170414 8.489839 7.732980 6.498135 45 H 5.364694 6.456051 6.741630 6.029200 4.846698 46 H 6.425474 7.411143 7.280441 6.125350 4.893950 47 H 6.780641 7.934294 8.075973 7.110774 5.798518 48 H 7.825725 8.926572 8.915997 7.805419 6.523585 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463809 6.245561 7.015986 7.070930 33 H 3.044606 3.538531 3.906559 3.883822 3.429587 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287384 8.326636 9.605389 10.008478 9.166962 37 H 8.326571 9.166311 10.530266 11.147884 10.474739 38 H 10.060629 10.676266 12.062388 12.863777 12.365116 39 H 8.192220 8.270721 9.572511 10.686782 10.632450 40 H 5.931134 6.198623 7.549471 8.541123 8.353965 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969037 4.034870 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347509 3.694317 4.800468 5.516770 5.290119 47 H 4.007646 4.731060 5.656814 5.990289 5.435599 48 H 2.667873 3.178210 3.938818 4.281185 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972123 4.165173 0.000000 34 H 4.434431 4.965708 4.924725 0.000000 35 H 2.796606 7.125242 4.720579 3.515375 0.000000 36 H 7.805693 8.861266 8.518277 5.285999 5.201888 37 H 9.093210 8.517767 9.254897 5.684288 6.805406 38 H 11.009683 9.276753 10.904665 7.065822 8.938828 39 H 9.467871 7.465730 9.520427 5.037459 8.088554 40 H 7.143726 6.519483 7.581064 2.783334 5.628340 41 H 3.371838 5.125046 4.127357 3.185702 4.516307 42 H 3.388287 7.774444 4.645835 6.937066 6.028438 43 H 2.134542 7.864234 3.942672 6.556791 4.534057 44 H 2.799576 5.165051 2.694560 3.631031 2.580167 45 H 4.099090 4.604305 3.798734 2.525953 3.094547 46 H 4.288570 7.319561 6.176969 2.624360 3.062927 47 H 4.442128 8.545728 6.759401 3.894338 2.514833 48 H 3.111811 7.776613 5.647057 3.725717 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866763 10.172356 7.450351 5.536707 42 H 11.070688 12.230969 13.937826 11.672009 9.566249 43 H 9.655703 11.096947 13.091867 11.581528 9.261078 44 H 5.955838 7.009068 8.973004 8.261411 6.070459 45 H 4.829022 5.474458 7.277488 6.600994 4.538270 46 H 5.804411 6.861101 8.438367 6.353488 4.009309 47 H 5.388516 6.968948 8.867600 7.527539 5.133030 48 H 6.710706 8.105496 9.918287 8.070942 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966343 4.506574 0.000000 45 H 4.552395 7.169164 6.066642 1.778082 0.000000 46 H 3.522805 6.479795 6.126913 4.755448 4.377546 47 H 4.896046 6.910791 6.020251 4.915509 4.848513 48 H 3.518273 5.183751 4.622196 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935114742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000028 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1636 131. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000002997 -0.000001253 2 9 -0.000000994 -0.000001301 -0.000000262 3 9 0.000001021 0.000002902 0.000000918 4 8 0.000000408 0.000000851 0.000000255 5 7 -0.000001970 0.000000644 0.000000895 6 7 -0.000002150 0.000001535 0.000001199 7 7 -0.000002891 0.000002199 0.000001714 8 7 0.000000622 -0.000000850 -0.000000494 9 7 0.000001316 0.000001250 0.000000182 10 6 -0.000002572 0.000002141 0.000001635 11 6 -0.000002617 0.000001244 0.000001261 12 6 -0.000001345 -0.000000206 0.000000284 13 6 -0.000000103 -0.000000076 0.000000042 14 6 0.000000559 -0.000001053 -0.000000628 15 6 0.000001836 -0.000000897 -0.000000897 16 6 0.000000481 -0.000001543 -0.000000726 17 6 0.000000177 -0.000002696 -0.000001155 18 6 0.000000464 -0.000001494 -0.000000809 19 6 0.000001060 0.000000790 -0.000000076 20 6 0.000000593 -0.000000923 -0.000000565 21 6 0.000000183 -0.000001477 -0.000000638 22 6 0.000000383 -0.000000898 -0.000000468 23 6 0.000001003 0.000000182 -0.000000161 24 6 0.000001374 0.000000734 -0.000000082 25 6 0.000001236 0.000000167 -0.000000276 26 6 -0.000000011 0.000000390 0.000000147 27 6 0.000000478 0.000001477 0.000000489 28 6 0.000000566 0.000001865 0.000000578 29 6 0.000000073 0.000001193 0.000000489 30 6 -0.000000432 0.000000119 0.000000175 31 6 -0.000000459 -0.000000265 -0.000000008 32 1 -0.000002804 0.000002943 0.000002018 33 1 -0.000002601 0.000000840 0.000001068 34 1 0.000000495 0.000000569 0.000000069 35 1 0.000000126 -0.000001753 -0.000000755 36 1 0.000000020 -0.000003321 -0.000001386 37 1 -0.000000281 -0.000002293 -0.000000866 38 1 0.000000032 -0.000001299 -0.000000554 39 1 0.000001843 0.000001583 0.000000128 40 1 0.000001533 0.000000567 -0.000000188 41 1 0.000000863 0.000002023 0.000000599 42 1 0.000000131 0.000001520 0.000000591 43 1 -0.000000804 -0.000000447 0.000000044 44 1 -0.000001854 -0.000000915 0.000000151 45 1 -0.000001508 -0.000000585 0.000000164 46 1 0.000002274 -0.000000196 -0.000000721 47 1 0.000002303 -0.000001631 -0.000001324 48 1 0.000001955 -0.000000612 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001255 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 0.000000033 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 95 DE= 1.41D-11 DEPred=-2.61D-11 R=-5.41D-01 Trust test=-5.41D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00248 0.00272 0.00401 0.00632 Eigenvalues --- 0.00718 0.00872 0.01045 0.01549 0.01652 Eigenvalues --- 0.01740 0.01792 0.01885 0.02007 0.02103 Eigenvalues --- 0.02142 0.02152 0.02171 0.02193 0.02196 Eigenvalues --- 0.02208 0.02210 0.02226 0.02234 0.02245 Eigenvalues --- 0.02258 0.02268 0.02288 0.02373 0.02480 Eigenvalues --- 0.02491 0.02652 0.02911 0.03664 0.04540 Eigenvalues --- 0.04857 0.05141 0.05142 0.05426 0.05559 Eigenvalues --- 0.05663 0.06035 0.06730 0.06923 0.07926 Eigenvalues --- 0.08431 0.08515 0.08958 0.09400 0.12693 Eigenvalues --- 0.14203 0.15528 0.15824 0.15895 0.15966 Eigenvalues --- 0.15985 0.15989 0.15996 0.16005 0.16010 Eigenvalues --- 0.16019 0.16053 0.16343 0.17728 0.17928 Eigenvalues --- 0.19081 0.20106 0.21817 0.22015 0.22071 Eigenvalues --- 0.22795 0.22978 0.23131 0.23648 0.23725 Eigenvalues --- 0.24473 0.24527 0.24759 0.24944 0.25025 Eigenvalues --- 0.25184 0.25444 0.25885 0.26253 0.27706 Eigenvalues --- 0.29283 0.30044 0.30336 0.31015 0.33046 Eigenvalues --- 0.33343 0.34008 0.34292 0.34560 0.34570 Eigenvalues --- 0.34694 0.34912 0.35118 0.35443 0.35480 Eigenvalues --- 0.35505 0.35546 0.35560 0.35608 0.35639 Eigenvalues --- 0.35877 0.36016 0.36250 0.37205 0.38275 Eigenvalues --- 0.38861 0.39268 0.40859 0.42192 0.42559 Eigenvalues --- 0.43070 0.44519 0.45655 0.45788 0.46406 Eigenvalues --- 0.46675 0.47051 0.47168 0.47573 0.48047 Eigenvalues --- 0.49408 0.49438 0.50131 0.52008 0.52124 Eigenvalues --- 0.53467 0.54088 0.55772 0.58250 0.61168 Eigenvalues --- 0.64859 0.68197 1.29814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.67335877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65296606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 -0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12096 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23657 0.00000 0.00000 -0.00001 -0.00001 1.23656 D6 -0.88327 -0.00000 0.00000 -0.00001 -0.00001 -0.88328 D7 -2.98144 0.00000 0.00000 -0.00001 -0.00001 -2.98145 D8 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08470 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.053153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.947328 6.664795 2 9 0 -2.011672 10.803076 2.889780 3 9 0 2.350245 9.529781 -0.057541 4 8 0 1.107029 8.410670 4.441999 5 7 0 1.134234 11.170532 5.057578 6 7 0 2.182610 10.901209 5.861192 7 7 0 2.702067 12.555206 4.412919 8 7 0 -0.483035 7.355943 6.490638 9 7 0 3.712662 4.225194 12.039520 10 6 0 3.095540 11.755682 5.439669 11 6 0 1.462551 12.152704 4.199093 12 6 0 -0.086740 10.392882 5.137871 13 6 0 -0.045009 9.172781 4.182602 14 6 0 -1.330229 8.307879 4.366039 15 6 0 -1.303512 7.079298 3.446884 16 6 0 -1.463215 7.860759 5.798669 17 6 0 -2.194719 7.255861 8.035736 18 6 0 -0.875994 7.013140 7.769631 19 6 0 2.938081 4.698465 11.320614 20 6 0 0.107486 6.424505 8.696821 21 6 0 -0.142974 6.372165 10.074301 22 6 0 0.779619 5.804015 10.938439 23 6 0 1.975779 5.285911 10.427745 24 6 0 2.242408 5.340313 9.055406 25 6 0 1.310184 5.907552 8.199315 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175186 9.353313 1.965693 28 6 0 1.265678 9.842708 0.671714 29 6 0 0.286419 10.641217 0.103404 30 6 0 -0.830065 10.957722 0.870909 31 6 0 -0.920387 10.467528 2.162847 32 1 0 4.075890 11.808390 5.891468 33 1 0 0.775083 12.536834 3.457805 34 1 0 0.974040 7.975483 5.303713 35 1 0 -2.195512 8.928138 4.118697 36 1 0 -2.751240 7.051317 8.938277 37 1 0 -1.057060 6.792769 10.479322 38 1 0 0.584431 5.766626 12.004080 39 1 0 3.171404 4.937534 8.667988 40 1 0 1.505823 5.947189 7.134049 41 1 0 1.965555 8.736552 2.373461 42 1 0 0.399755 11.002907 -0.911414 43 1 0 -1.629385 11.578517 0.483772 44 1 0 -0.934962 11.038159 4.903608 45 1 0 -0.171369 10.052825 6.171527 46 1 0 -0.415547 6.478919 3.655477 47 1 0 -2.191347 6.465066 3.611108 48 1 0 -1.283053 7.385938 2.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455282 3.838111 5.507739 2.827811 0.000000 6 N 5.987422 5.141101 6.077854 3.061661 1.348118 7 N 7.641811 5.254450 5.409435 4.440966 2.188837 8 N 2.555512 5.213984 7.458666 2.799585 4.384097 9 N 9.343841 12.639393 13.279070 9.057034 10.180055 10 C 7.260252 5.787314 5.977408 4.017291 2.082093 11 C 6.584148 3.950445 5.078056 3.766725 1.345158 12 C 4.072532 2.987898 5.803114 2.416296 1.449815 13 C 4.022201 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723246 3.831237 5.624571 2.928055 5.027438 16 C 1.734138 4.173687 7.184936 2.957889 4.272067 17 C 1.716966 6.252768 9.556597 5.014984 5.939360 18 C 2.539539 6.282223 8.832142 4.118083 5.355386 19 C 8.188734 11.525853 12.375361 8.027986 9.185158 20 C 3.984525 7.575251 9.555708 4.800776 6.068202 21 C 4.696682 8.645365 10.901417 6.118892 7.058548 22 C 6.071701 9.877389 11.715791 7.007538 7.969302 23 C 6.755381 10.156761 11.317768 6.807937 8.010971 24 C 6.293533 9.271134 10.030407 5.656828 7.155566 25 C 4.977565 7.949342 9.076229 4.519325 6.131918 26 C 5.240801 2.369273 3.620454 2.355725 2.961841 27 C 6.417439 3.621024 2.346354 2.650531 3.586602 28 C 7.575738 4.072242 1.343883 4.036205 4.584343 29 C 7.801799 3.615427 2.349590 4.946933 5.053989 30 C 6.868864 2.344345 3.607688 4.795049 4.629467 31 C 5.549009 1.353487 4.062822 3.679078 3.618722 32 H 8.065532 6.861428 6.600046 4.739156 3.123391 33 H 6.732173 3.330852 4.886835 4.254887 2.134255 34 H 4.165835 4.768315 5.749158 0.974487 3.208517 35 H 2.834387 2.249316 6.202164 3.358433 4.122746 36 H 2.452842 7.155905 10.634504 6.078700 6.864741 37 H 4.417749 8.636839 11.407298 6.614390 7.304922 38 H 6.771129 10.732009 12.757826 8.028022 8.818070 39 H 7.120634 9.729159 9.894336 5.846649 7.485679 40 H 4.918512 7.346171 8.078798 3.670819 5.633216 41 H 6.582536 4.511701 2.585917 2.263209 3.717505 42 H 8.834257 4.505995 2.589134 5.989905 6.016347 43 H 7.291728 2.556625 4.508636 5.761144 5.359454 44 H 4.094904 2.295663 6.138468 3.359540 2.079135 45 H 3.531294 3.836594 6.740430 2.705965 2.048109 46 H 4.207385 4.672498 5.544716 2.582347 5.136043 47 H 3.481043 4.401242 6.593749 3.918550 5.940806 48 H 4.619206 3.528295 4.881609 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480042 6.441594 0.000000 9 N 9.223989 11.339112 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032304 0.000000 11 C 2.201658 1.320655 5.660865 11.374564 2.088853 12 C 2.435475 3.602588 3.348138 10.005428 3.474940 13 C 3.281374 4.363516 2.969815 10.016480 4.256130 14 C 4.615288 5.856740 2.477467 10.048949 5.712045 15 C 5.708671 6.852989 3.164514 10.350908 6.722455 16 C 4.747661 6.427108 1.301697 8.885678 6.006792 17 C 6.097394 8.073808 2.308074 7.753217 7.414498 18 C 5.302290 7.401658 1.381215 6.860055 6.610107 19 C 8.297593 10.464241 6.488058 1.157923 9.187743 20 C 5.691029 7.916386 2.466482 5.385898 6.925240 21 C 6.608394 8.852994 3.731769 4.830890 7.807051 22 C 7.329953 9.584196 4.877059 3.508247 8.427473 23 C 7.240701 9.462995 5.082481 2.596094 8.245769 24 C 6.413279 8.591779 4.250746 3.508571 7.413390 25 C 5.582522 7.775953 2.869329 4.832122 6.708484 26 C 3.968308 4.256370 4.434243 11.372208 4.565967 27 C 4.311125 4.309571 5.216734 11.585266 4.639789 28 C 5.375116 4.839160 6.565202 12.913993 5.453554 29 C 6.067557 5.298172 7.223700 13.977673 6.132610 30 C 5.829437 5.251071 6.683906 13.809459 6.076239 31 C 4.847105 4.747989 5.348178 12.569031 5.340839 32 H 2.099620 2.152030 6.400553 9.769101 1.080735 33 H 3.229964 2.150778 6.133724 12.302787 3.150000 34 H 3.214234 4.975285 1.978810 8.181431 4.336952 35 H 5.108546 6.101513 3.321216 10.943657 6.142898 36 H 6.973736 8.972749 3.350893 7.706277 8.279864 37 H 6.978672 9.172675 4.068939 5.637101 8.201993 38 H 8.164140 10.401679 5.836390 3.487564 9.233956 39 H 6.664926 8.738125 4.893310 3.488211 7.544199 40 H 5.159508 7.245788 2.520738 5.647924 6.255935 41 H 4.110611 4.391351 4.985261 10.809137 4.449005 42 H 7.004078 6.004898 8.298798 14.987977 6.940474 43 H 6.626213 5.929047 7.431467 14.701842 6.849614 44 H 3.264196 3.971170 4.035048 10.905876 4.128819 45 H 2.521364 4.196576 2.733522 9.136756 3.756065 46 H 5.583211 6.871281 2.968478 9.613197 6.584474 47 H 6.623726 7.853548 3.464634 10.531499 7.699703 48 H 6.029652 6.830779 4.169506 11.308962 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956854 2.518806 1.506662 2.483360 17 C 7.216268 4.762573 4.810663 3.914175 4.677925 18 C 6.680768 4.355657 4.268650 3.669757 4.344340 19 C 10.414362 8.933210 8.936977 8.922581 9.255004 20 C 7.407970 5.334029 5.287197 4.936577 5.475537 21 C 8.397048 6.366921 6.524199 6.143356 6.765318 22 C 9.283913 7.446803 7.594073 7.342836 7.879668 23 C 9.285061 7.636616 7.628444 7.536993 7.918485 24 C 8.402418 6.804445 6.607898 6.600026 6.859528 25 C 7.418013 5.607319 5.350912 5.237114 5.548873 26 C 3.205111 2.506558 1.523983 2.531169 3.006518 27 C 3.592665 3.568735 2.536958 3.623769 3.675462 28 C 4.221047 4.698753 3.806972 4.768907 4.683881 29 C 4.521343 5.054381 4.348103 5.121335 5.137510 30 C 4.214366 4.367899 3.843128 4.414495 4.679954 31 C 3.558722 3.090518 2.553833 3.112251 3.643575 32 H 3.132447 4.460836 5.181550 6.618658 7.568240 33 H 1.081515 2.856902 3.537617 4.810540 5.839981 34 H 4.348333 2.645104 1.931030 2.509856 3.072165 35 H 4.877059 2.762446 2.165316 1.092984 2.159909 36 H 8.138799 5.719153 5.868624 4.950110 5.679093 37 H 8.632417 6.514096 6.807157 6.304158 7.042586 38 H 10.122791 8.306476 8.554157 8.274271 8.860757 39 H 8.657360 7.268979 6.957106 7.080303 7.202218 40 H 6.864711 5.126907 4.639027 4.612800 4.771710 41 H 3.905898 3.820642 2.739645 3.875090 3.819100 42 H 5.344983 6.099398 5.431038 6.173130 6.106602 43 H 4.867583 5.044415 4.688193 5.085132 5.397148 44 H 2.736169 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178594 2.765427 4.188949 46 H 6.001217 4.198180 2.769847 2.164863 1.091992 47 H 6.785714 4.710426 3.502155 2.169655 1.092017 48 H 5.788071 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939346 3.765103 2.455015 2.421146 25 C 4.155703 3.758861 2.487233 3.722156 1.400442 26 C 3.861024 6.236339 5.758851 10.319745 6.777576 27 C 4.886777 7.252654 6.585549 10.596696 7.417951 28 C 6.136827 8.537854 7.935594 11.944005 8.799311 29 C 6.574816 8.974328 8.560677 12.968169 9.573896 30 C 5.854475 8.179291 7.946962 12.750434 9.092522 31 C 4.506562 6.813923 6.585651 11.490629 7.752120 32 H 6.802506 8.040145 7.144444 9.017830 7.252893 33 H 5.688172 7.593804 7.199243 11.311161 8.077967 34 H 2.489650 4.245331 3.229472 7.127370 3.830096 35 H 2.120816 4.259074 4.328702 9.803648 5.703613 36 H 3.488746 1.079877 2.209917 6.601501 2.936580 37 H 4.818099 2.734928 2.724660 4.588577 2.160808 38 H 6.861878 5.068455 4.649429 2.673530 3.405619 39 H 6.185300 5.879597 4.636445 2.673578 3.405806 40 H 3.776265 4.027365 2.685753 4.597609 2.150682 41 H 4.924990 7.180647 6.337445 9.864254 6.984473 42 H 7.639958 10.041073 9.638793 13.993270 10.647318 43 H 6.488256 8.719927 8.630992 13.624758 9.850622 44 H 3.343060 5.069812 4.941492 9.816830 6.063082 45 H 2.571584 3.923293 3.505727 8.053008 4.429399 46 H 2.756875 4.791217 4.174167 8.554015 5.068696 47 H 2.695099 4.494742 4.395890 9.427004 5.581286 48 H 3.437675 5.711749 5.399207 10.229409 6.521052 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038285 9.086706 9.048651 7.955552 6.740578 27 C 8.739240 9.657337 9.422900 8.216275 7.123871 28 C 10.121147 11.043231 10.791144 9.566183 8.494246 29 C 10.854859 11.876016 11.752670 10.586020 9.433952 30 C 10.305428 11.423963 11.461907 10.391408 9.153711 31 C 8.942453 10.082132 10.175729 9.154178 7.887190 32 H 8.052791 8.508222 8.217725 7.430221 6.913405 33 H 9.089774 10.064331 10.129048 9.234506 8.167964 34 H 5.155275 6.041789 5.873073 4.756898 3.574052 35 H 6.798171 8.069723 8.394616 7.545775 6.169707 36 H 2.924867 4.245394 5.261167 5.279940 4.283623 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327014 9.130448 8.762336 7.500632 6.509480 42 H 11.934164 12.945725 12.796266 11.610248 10.478402 43 H 11.013346 12.183934 12.307588 11.286226 10.016513 44 H 7.009623 8.170388 8.489809 7.732952 6.498114 45 H 5.364672 6.456021 6.741595 6.029166 4.846670 46 H 6.425495 7.411171 7.280475 6.125388 4.893984 47 H 6.780658 7.934318 8.076007 7.110811 5.798551 48 H 7.825737 8.926590 8.916022 7.805448 6.523610 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533726 5.463807 6.245560 7.015986 7.070929 33 H 3.044615 3.538543 3.906572 3.883833 3.429596 34 H 3.199762 3.616801 5.002699 5.884060 5.638998 35 H 2.742936 4.022164 4.969705 5.021673 4.065929 36 H 7.287391 8.326641 9.605393 10.008483 9.166970 37 H 8.326564 9.166307 10.530262 11.147877 10.474730 38 H 10.060619 10.676260 12.062382 12.863768 12.365103 39 H 8.192212 8.270716 9.572509 10.686778 10.632444 40 H 5.931132 6.198622 7.549471 8.541125 8.353965 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969033 4.034865 45 H 3.457243 4.471194 5.688339 6.113746 5.417497 46 H 3.347506 3.694313 4.800463 5.516766 5.290115 47 H 4.007646 4.731058 5.656813 5.990288 5.435599 48 H 2.667872 3.178209 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965693 4.924722 0.000000 35 H 2.796607 7.125240 4.720582 3.515376 0.000000 36 H 7.805702 8.861292 8.518300 5.286005 5.201889 37 H 9.093200 8.517748 9.254876 5.684286 6.805397 38 H 11.009669 9.276703 10.904626 7.065816 8.938819 39 H 9.467864 7.465643 9.520385 5.037449 8.088557 40 H 7.143725 6.519427 7.581041 2.783325 5.628346 41 H 3.371839 5.125044 4.127369 3.185703 4.516307 42 H 3.388287 7.774444 4.645846 6.937067 6.028440 43 H 2.134542 7.864234 3.942678 6.556791 4.534059 44 H 2.799572 5.165052 2.694556 3.631027 2.580166 45 H 4.099088 4.604307 3.798732 2.525948 3.094542 46 H 4.288567 7.319557 6.176974 2.624373 3.062927 47 H 4.442128 8.545724 6.759407 3.894348 2.514834 48 H 3.111809 7.776611 5.647064 3.725729 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709169 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866763 10.172354 7.450348 5.536705 42 H 11.070694 12.230962 13.937816 11.672006 9.566251 43 H 9.655712 11.096935 13.091851 11.581521 9.261079 44 H 5.955865 7.009053 8.972976 8.261381 6.070442 45 H 4.829047 5.474442 7.277458 6.600958 4.538245 46 H 5.804401 6.861115 8.438393 6.353531 4.009347 47 H 5.388497 6.968957 8.867623 7.527582 5.133067 48 H 6.710696 8.105502 9.918303 8.070977 5.680777 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966338 4.506569 0.000000 45 H 4.552398 7.169163 6.066640 1.778082 0.000000 46 H 3.522800 6.479790 6.126910 4.755448 4.377549 47 H 4.896044 6.910790 6.020251 4.915510 4.848513 48 H 3.518274 5.183749 4.622193 4.442339 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939092733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000045 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 210. 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 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3230 384. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000220 -0.000002894 -0.000001194 2 9 -0.000001095 -0.000001310 -0.000000281 3 9 0.000001012 0.000002941 0.000000950 4 8 0.000000310 0.000000948 0.000000262 5 7 -0.000002110 0.000000731 0.000000773 6 7 -0.000002003 0.000001513 0.000001407 7 7 -0.000003205 0.000002268 0.000001791 8 7 0.000000701 -0.000001052 -0.000000745 9 7 0.000001246 0.000001182 0.000000121 10 6 -0.000002554 0.000002087 0.000001615 11 6 -0.000002299 0.000001248 0.000000971 12 6 -0.000001495 -0.000000240 0.000000330 13 6 0.000000085 -0.000000086 -0.000000023 14 6 0.000000453 -0.000001242 -0.000000571 15 6 0.000001874 -0.000000852 -0.000000925 16 6 0.000000245 -0.000001379 -0.000000837 17 6 0.000000149 -0.000002562 -0.000001092 18 6 0.000000336 -0.000001521 -0.000000580 19 6 0.000001311 0.000000730 0.000000145 20 6 0.000000658 -0.000000948 -0.000000571 21 6 0.000000208 -0.000001368 -0.000000599 22 6 0.000000203 -0.000000891 -0.000000438 23 6 0.000000876 0.000000212 -0.000000217 24 6 0.000001424 0.000000753 -0.000000258 25 6 0.000001192 0.000000132 -0.000000311 26 6 0.000000022 0.000000421 0.000000154 27 6 0.000000385 0.000001544 0.000000578 28 6 0.000000657 0.000001818 0.000000532 29 6 0.000000026 0.000001198 0.000000489 30 6 -0.000000511 0.000000097 0.000000198 31 6 -0.000000269 -0.000000343 -0.000000031 32 1 -0.000002827 0.000002960 0.000002043 33 1 -0.000002566 0.000000757 0.000001109 34 1 0.000000527 0.000000569 0.000000050 35 1 0.000000148 -0.000001807 -0.000000746 36 1 0.000000048 -0.000003318 -0.000001373 37 1 -0.000000292 -0.000002284 -0.000000879 38 1 0.000000037 -0.000001328 -0.000000544 39 1 0.000001861 0.000001556 0.000000130 40 1 0.000001542 0.000000601 -0.000000203 41 1 0.000000883 0.000002054 0.000000606 42 1 0.000000130 0.000001512 0.000000573 43 1 -0.000000819 -0.000000471 0.000000020 44 1 -0.000001811 -0.000000919 0.000000213 45 1 -0.000001462 -0.000000578 0.000000183 46 1 0.000002269 -0.000000195 -0.000000721 47 1 0.000002318 -0.000001622 -0.000001324 48 1 0.000001960 -0.000000626 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001256 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 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 24 96 DE= -2.73D-11 DEPred=-1.05D-11 R= 2.59D+00 Trust test= 2.59D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00268 0.00289 0.00368 0.00569 Eigenvalues --- 0.00745 0.00968 0.01044 0.01467 0.01653 Eigenvalues --- 0.01751 0.01843 0.01947 0.02034 0.02103 Eigenvalues --- 0.02145 0.02152 0.02172 0.02190 0.02196 Eigenvalues --- 0.02210 0.02213 0.02226 0.02234 0.02247 Eigenvalues --- 0.02264 0.02268 0.02295 0.02377 0.02482 Eigenvalues --- 0.02513 0.02822 0.03035 0.03621 0.04543 Eigenvalues --- 0.04851 0.05011 0.05206 0.05449 0.05553 Eigenvalues --- 0.05664 0.06001 0.06742 0.07003 0.07852 Eigenvalues --- 0.08489 0.08513 0.08860 0.09431 0.12671 Eigenvalues --- 0.14136 0.15527 0.15797 0.15883 0.15968 Eigenvalues --- 0.15981 0.15988 0.15997 0.16004 0.16011 Eigenvalues --- 0.16014 0.16051 0.16329 0.17816 0.17930 Eigenvalues --- 0.19112 0.19877 0.21743 0.22015 0.22114 Eigenvalues --- 0.22792 0.22955 0.23079 0.23623 0.23721 Eigenvalues --- 0.24468 0.24515 0.24775 0.24949 0.25030 Eigenvalues --- 0.25144 0.25469 0.25921 0.26196 0.27784 Eigenvalues --- 0.29288 0.30121 0.30312 0.31050 0.33015 Eigenvalues --- 0.33360 0.34022 0.34500 0.34573 0.34628 Eigenvalues --- 0.34686 0.34950 0.35134 0.35443 0.35480 Eigenvalues --- 0.35505 0.35545 0.35561 0.35607 0.35625 Eigenvalues --- 0.35885 0.36026 0.36262 0.37136 0.38285 Eigenvalues --- 0.38932 0.39175 0.40920 0.42307 0.42564 Eigenvalues --- 0.43379 0.44505 0.45635 0.45796 0.46338 Eigenvalues --- 0.46705 0.47059 0.47163 0.47574 0.48022 Eigenvalues --- 0.49368 0.49422 0.50140 0.51899 0.52096 Eigenvalues --- 0.53466 0.54045 0.55665 0.58364 0.61199 Eigenvalues --- 0.64916 0.68256 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.42389135D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81903370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.592648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947419 6.664829 2 9 0 -2.011686 10.803044 2.889752 3 9 0 2.350275 9.529784 -0.057521 4 8 0 1.107043 8.410706 4.442021 5 7 0 1.134201 11.170573 5.057569 6 7 0 2.182575 10.901282 5.861195 7 7 0 2.702015 12.555265 4.412900 8 7 0 -0.483029 7.355934 6.490640 9 7 0 3.712627 4.225067 12.039484 10 6 0 3.095495 11.755760 5.439662 11 6 0 1.462508 12.152737 4.199069 12 6 0 -0.086760 10.392904 5.137866 13 6 0 -0.045005 9.172795 4.182607 14 6 0 -1.330214 8.307873 4.366043 15 6 0 -1.303464 7.079280 3.446907 16 6 0 -1.463202 7.860776 5.798679 17 6 0 -2.194690 7.255945 8.035769 18 6 0 -0.875981 7.013167 7.769645 19 6 0 2.938055 4.698366 11.320588 20 6 0 0.107491 6.424503 8.696826 21 6 0 -0.142947 6.372191 10.074311 22 6 0 0.779636 5.804009 10.938439 23 6 0 1.975764 5.285846 10.427729 24 6 0 2.242371 5.340220 9.055385 25 6 0 1.310157 5.907490 8.199304 26 6 0 0.060984 9.664509 2.744029 27 6 0 1.175204 9.353323 1.965706 28 6 0 1.265698 9.842703 0.671721 29 6 0 0.286429 10.641189 0.103395 30 6 0 -0.830067 10.957684 0.870887 31 6 0 -0.920389 10.467505 2.162831 32 1 0 4.075841 11.808491 5.891468 33 1 0 0.775038 12.536844 3.457772 34 1 0 0.974049 7.975507 5.303728 35 1 0 -2.195505 8.928114 4.118684 36 1 0 -2.751204 7.051434 8.938323 37 1 0 -1.057007 6.792840 10.479343 38 1 0 0.584464 5.766641 12.004084 39 1 0 3.171343 4.937395 8.667954 40 1 0 1.505777 5.947106 7.134034 41 1 0 1.965579 8.736578 2.373487 42 1 0 0.399766 11.002868 -0.911427 43 1 0 -1.629394 11.578462 0.483737 44 1 0 -0.934994 11.038163 4.903600 45 1 0 -0.171383 10.052853 6.171525 46 1 0 -0.415493 6.478919 3.655518 47 1 0 -2.191291 6.465035 3.611130 48 1 0 -1.283000 7.385906 2.398732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828134 0.000000 3 F 8.713505 5.416115 0.000000 4 O 4.660587 4.226025 4.800400 0.000000 5 N 5.455217 3.838114 5.507737 2.827810 0.000000 6 N 5.987360 5.141105 6.077856 3.061666 1.348117 7 N 7.641745 5.254449 5.409429 4.440964 2.188837 8 N 2.555513 5.213996 7.458662 2.799591 4.384130 9 N 9.343840 12.639428 13.279065 9.057047 10.180151 10 C 7.260188 5.787315 5.977403 4.017290 2.082093 11 C 6.584082 3.950444 5.078048 3.766720 1.345159 12 C 4.072468 2.987905 5.803116 2.416294 1.449815 13 C 4.022175 2.863044 4.882980 1.405450 2.479356 14 C 2.842615 2.978207 5.882770 2.440608 3.840130 15 C 3.723288 3.831242 5.624571 2.928052 5.027438 16 C 1.734138 4.173683 7.184934 2.957888 4.272061 17 C 1.716966 6.252751 9.556589 5.014972 5.939319 18 C 2.539539 6.282225 8.832135 4.118079 5.355391 19 C 8.188733 11.525885 12.375356 8.027998 9.185246 20 C 3.984525 7.575265 9.555702 4.800778 6.068238 21 C 4.696683 8.645377 10.901402 6.118881 7.058561 22 C 6.071702 9.877408 11.715778 7.007533 7.969339 23 C 6.755380 10.156788 11.317762 6.807946 8.011046 24 C 6.293532 9.271164 10.030411 5.656853 7.155668 25 C 4.977563 7.949367 9.076234 4.519350 6.132006 26 C 5.240781 2.369274 3.620454 2.355724 2.961839 27 C 6.417428 3.621024 2.346354 2.650530 3.586600 28 C 7.575728 4.072242 1.343882 4.036204 4.584342 29 C 7.801785 3.615427 2.349590 4.946932 5.053989 30 C 6.868845 2.344344 3.607688 4.795048 4.629468 31 C 5.548985 1.353488 4.062822 3.679077 3.618723 32 H 8.065470 6.861429 6.600042 4.739157 3.123391 33 H 6.732106 3.330847 4.886825 4.254878 2.134255 34 H 4.165819 4.768318 5.749153 0.974487 3.208534 35 H 2.834383 2.249317 6.202161 3.358433 4.122751 36 H 2.452842 7.155884 10.634496 6.078685 6.864687 37 H 4.417751 8.636842 11.407275 6.614367 7.304900 38 H 6.771131 10.732027 12.757807 8.028011 8.818093 39 H 7.120632 9.729196 9.894348 5.846686 7.485809 40 H 4.918508 7.346197 8.078813 3.670865 5.633328 41 H 6.582527 4.511701 2.585917 2.263208 3.717501 42 H 8.834245 4.505995 2.589134 5.989904 6.016347 43 H 7.291707 2.556625 4.508636 5.761144 5.359457 44 H 4.094826 2.295677 6.138478 3.359539 2.079136 45 H 3.531224 3.836605 6.740428 2.705957 2.048108 46 H 4.207426 4.672503 5.544719 2.582344 5.136041 47 H 3.481111 4.401245 6.593747 3.918548 5.940806 48 H 4.619244 3.528302 4.881606 3.307196 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480082 6.441626 0.000000 9 N 9.224107 11.339238 7.628600 0.000000 10 C 1.319563 1.359513 5.767916 10.032439 0.000000 11 C 2.201658 1.320655 5.660894 11.374669 2.088853 12 C 2.435474 3.602588 3.348166 10.005493 3.474939 13 C 3.281377 4.363514 2.969825 10.016503 4.256129 14 C 4.615293 5.856740 2.477463 10.048943 5.712047 15 C 5.708674 6.852986 3.164485 10.350850 6.722454 16 C 4.747660 6.427102 1.301697 8.885676 6.006789 17 C 6.097352 8.073766 2.308074 7.753216 7.414457 18 C 5.302299 7.401665 1.381215 6.860055 6.610116 19 C 8.297703 10.464355 6.488056 1.157923 9.187866 20 C 5.691074 7.916428 2.466482 5.385897 6.925286 21 C 6.608408 8.853010 3.731770 4.830890 7.807067 22 C 7.329995 9.584240 4.877060 3.508247 8.427520 23 C 7.240796 9.463090 5.082479 2.596094 8.245872 24 C 6.413410 8.591904 4.250744 3.508571 7.413530 25 C 5.582635 7.776055 2.869327 4.832121 6.708600 26 C 3.968309 4.256365 4.434249 11.372226 4.565964 27 C 4.311127 4.309565 5.216735 11.585272 4.639784 28 C 5.375118 4.839155 6.565202 12.913998 5.453550 29 C 6.067560 5.298167 7.223701 13.977685 6.132607 30 C 5.829439 5.251068 6.683910 13.809481 6.076238 31 C 4.847107 4.747985 5.348186 12.569055 5.340838 32 H 2.099619 2.152030 6.400591 9.769255 1.080735 33 H 3.229964 2.150778 6.133746 12.302880 3.150000 34 H 3.214259 4.975302 1.978814 8.181444 4.336972 35 H 5.108554 6.101515 3.321219 10.943662 6.142902 36 H 6.973680 8.972692 3.350894 7.706275 8.279806 37 H 6.978644 9.172651 4.068940 5.637102 8.201965 38 H 8.164164 10.401707 5.836390 3.487565 9.233983 39 H 6.665096 8.738290 4.893308 3.488211 7.544384 40 H 5.159654 7.245918 2.520734 5.647924 6.256082 41 H 4.110613 4.391345 4.985259 10.809136 4.449000 42 H 7.004080 6.004893 8.298798 14.987986 6.940471 43 H 6.626216 5.929044 7.431473 14.701868 6.849614 44 H 3.264194 3.971173 4.035069 10.905939 4.128819 45 H 2.521360 4.196576 2.733556 9.136825 3.756063 46 H 5.583212 6.871278 2.968439 9.613122 6.584471 47 H 6.623729 7.853545 3.464598 10.531423 7.699702 48 H 6.029654 6.830775 4.169480 11.308903 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755013 2.547399 1.559968 0.000000 15 C 5.827205 3.914054 2.551035 1.534591 0.000000 16 C 5.435021 2.956847 2.518802 1.506661 2.483362 17 C 7.216227 4.762534 4.810646 3.914174 4.677943 18 C 6.680772 4.355658 4.268648 3.669754 4.344327 19 C 10.414456 8.933270 8.936998 8.922575 9.254949 20 C 7.408006 5.334055 5.287205 4.936574 5.475507 21 C 8.397063 6.366929 6.524197 6.143353 6.765298 22 C 9.283952 7.446828 7.594078 7.342833 7.879637 23 C 9.285140 7.636668 7.628462 7.536987 7.918436 24 C 8.402522 6.804515 6.607926 6.600019 6.859468 25 C 7.418099 5.607381 5.350938 5.237107 5.548819 26 C 3.205103 2.506560 1.523983 2.531170 3.006521 27 C 3.592656 3.568737 2.536957 3.623769 3.675462 28 C 4.221040 4.698756 3.806973 4.768907 4.683882 29 C 4.521337 5.054385 4.348103 5.121334 5.137511 30 C 4.214362 4.367904 3.843129 4.414494 4.679958 31 C 3.558718 3.090524 2.553834 3.112252 3.643579 32 H 3.132448 4.460835 5.181551 6.618661 7.568239 33 H 1.081515 2.856902 3.537609 4.810534 5.839974 34 H 4.348346 2.645115 1.931031 2.509850 3.072145 35 H 4.877060 2.762453 2.165318 1.092983 2.159909 36 H 8.138745 5.719104 5.868604 4.950110 5.679117 37 H 8.632397 6.514078 6.807144 6.304157 7.042581 38 H 10.122817 8.306491 8.554157 8.274268 8.860732 39 H 8.657494 7.269067 6.957144 7.080295 7.202146 40 H 6.864819 5.126986 4.639064 4.612791 4.771641 41 H 3.905889 3.820641 2.739644 3.875089 3.819098 42 H 5.344978 6.099402 5.431038 6.173129 6.106604 43 H 4.867581 5.044422 4.688194 5.085132 5.397152 44 H 2.736175 1.091211 2.188951 2.810632 4.234440 45 H 3.312053 1.091443 2.178593 2.765431 4.188948 46 H 6.001212 4.198179 2.769847 2.164864 1.091992 47 H 6.785710 4.710428 3.502155 2.169654 1.092017 48 H 5.788065 4.239798 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474248 4.227974 0.000000 21 C 4.715929 3.024289 2.501934 3.721219 1.401043 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789804 24 C 5.539911 4.939345 3.765102 2.455014 2.421146 25 C 4.155701 3.758860 2.487233 3.722156 1.400442 26 C 3.861021 6.236326 5.758848 10.319761 6.777580 27 C 4.886774 7.252644 6.585544 10.596701 7.417950 28 C 6.136825 8.537845 7.935590 11.944008 8.799309 29 C 6.574813 8.974318 8.560673 12.968179 9.573897 30 C 5.854471 8.179279 7.946961 12.750452 9.092528 31 C 4.506559 6.813910 6.585650 11.490651 7.752128 32 H 6.802505 8.040104 7.144454 9.017970 7.252942 33 H 5.688161 7.593763 7.199244 11.311244 8.077996 34 H 2.489645 4.245318 3.229467 7.127382 3.830098 35 H 2.120816 4.259073 4.328704 9.803653 5.703616 36 H 3.488745 1.079877 2.209917 6.601499 2.936579 37 H 4.818101 2.734930 2.724661 4.588577 2.160809 38 H 6.861879 5.068456 4.649430 2.673531 3.405619 39 H 6.185298 5.879596 4.636444 2.673578 3.405806 40 H 3.776261 4.027362 2.685751 4.597608 2.150682 41 H 4.924988 7.180637 6.337438 9.864252 6.984468 42 H 7.639955 10.041063 9.638789 13.993278 10.647318 43 H 6.488253 8.719915 8.630992 13.624781 9.850630 44 H 3.343047 5.069763 4.941487 9.816887 6.063102 45 H 2.571578 3.923247 3.505729 8.053072 4.429429 46 H 2.756876 4.791233 4.174148 8.553943 5.068654 47 H 2.695103 4.494773 4.395878 9.426932 5.581250 48 H 3.437676 5.711765 5.399195 10.229354 6.521024 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038282 9.086709 9.048664 7.955573 6.740597 27 C 8.739230 9.657331 9.422903 8.216288 7.123884 28 C 10.121138 11.043224 10.791146 9.566193 8.494256 29 C 10.854855 11.876015 11.752677 10.586033 9.433963 30 C 10.305430 11.423971 11.461922 10.391428 9.153727 31 C 8.942457 10.082142 10.175747 9.154201 7.887210 32 H 8.052808 8.508272 8.217840 7.430378 6.913532 33 H 9.089787 10.064366 10.129117 9.234594 8.168036 34 H 5.155266 6.041786 5.873083 4.756922 3.574077 35 H 6.798178 8.069730 8.394620 7.545776 6.169708 36 H 2.924867 4.245393 5.261165 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876037 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875928 39 H 3.875693 3.409749 2.155838 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.326998 9.130434 8.762333 7.500641 6.509490 42 H 11.934159 12.945724 12.796272 11.610259 10.478411 43 H 11.013351 12.183946 12.307606 11.286248 10.016530 44 H 7.009628 8.170411 8.489857 7.733015 6.498167 45 H 5.364682 6.456050 6.741652 6.029242 4.846739 46 H 6.425463 7.411125 7.280410 6.125311 4.893913 47 H 6.780638 7.934282 8.075943 7.110730 5.798478 48 H 7.825717 8.926559 8.915974 7.805389 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463804 6.245557 7.015984 7.070929 33 H 3.044603 3.538531 3.906561 3.883824 3.429589 34 H 3.199761 3.616798 5.002696 5.884058 5.638997 35 H 2.742936 4.022163 4.969703 5.021669 4.065927 36 H 7.287375 8.326629 9.605383 10.008471 9.166955 37 H 8.326552 9.166289 10.530245 11.147865 10.474724 38 H 10.060617 10.676249 12.062371 12.863764 12.365108 39 H 8.192242 8.270739 9.572527 10.686799 10.632470 40 H 5.931160 6.198645 7.549490 8.541142 8.353985 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746388 3.990344 4.917415 4.969047 4.034880 45 H 3.457244 4.471192 5.688340 6.113750 5.417504 46 H 3.347511 3.694317 4.800468 5.516771 5.290121 47 H 4.007648 4.731058 5.656813 5.990288 5.435601 48 H 2.667875 3.178207 3.938816 4.281184 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972122 4.165174 0.000000 34 H 4.434431 4.965715 4.924729 0.000000 35 H 2.796606 7.125245 4.720578 3.515374 0.000000 36 H 7.805684 8.861233 8.518247 5.285991 5.201888 37 H 9.093195 8.517716 9.254859 5.684266 6.805406 38 H 11.009676 9.276731 10.904651 7.065807 8.938829 39 H 9.467894 7.465853 9.520499 5.037484 8.088557 40 H 7.143749 6.519589 7.581130 2.783373 5.628341 41 H 3.371838 5.125041 4.127357 3.185698 4.516305 42 H 3.388286 7.774441 4.645838 6.937064 6.028437 43 H 2.134542 7.864234 3.942673 6.556792 4.534057 44 H 2.799585 5.165051 2.694563 3.631034 2.580173 45 H 4.099095 4.604304 3.798734 2.525956 3.094554 46 H 4.288573 7.319556 6.176967 2.624347 3.062927 47 H 4.442131 8.545725 6.759400 3.894328 2.514833 48 H 3.111814 7.776608 5.647056 3.725708 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304759 0.000000 38 H 4.709168 2.464214 0.000000 39 H 6.294349 4.960116 4.302249 0.000000 40 H 4.753618 4.298165 4.959715 2.479221 0.000000 41 H 8.257409 8.866738 10.172335 7.450368 5.536730 42 H 11.070682 12.230951 13.937812 11.672024 9.566265 43 H 9.655696 11.096934 13.091861 11.581549 9.261097 44 H 5.955805 7.009034 8.972991 8.261461 6.070508 45 H 4.828991 5.474423 7.277476 6.601052 4.538331 46 H 5.804424 6.861098 8.438353 6.353440 4.009261 47 H 5.388539 6.968960 8.867595 7.527483 5.132974 48 H 6.710718 8.105496 9.918277 8.070906 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484650 5.966353 4.506585 0.000000 45 H 4.552392 7.169167 6.066648 1.778081 0.000000 46 H 3.522802 6.479796 6.126916 4.755450 4.377543 47 H 4.896042 6.910790 6.020253 4.915512 4.848514 48 H 3.518268 5.183750 4.622199 4.442348 4.752080 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934092590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000059 0.000026 -0.000023 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2258 855. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.84D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000110 -0.000003048 -0.000001338 2 9 -0.000000736 -0.000001348 -0.000000156 3 9 0.000001266 0.000002861 0.000000719 4 8 0.000000763 0.000000601 0.000000198 5 7 -0.000001985 0.000001067 0.000000905 6 7 -0.000001772 0.000000897 0.000000672 7 7 -0.000002412 0.000001518 0.000001405 8 7 0.000000183 -0.000000781 -0.000000369 9 7 0.000001060 0.000001404 -0.000000055 10 6 -0.000002973 0.000003066 0.000002188 11 6 -0.000003065 0.000001172 0.000001739 12 6 -0.000001443 -0.000000789 0.000000076 13 6 -0.000000621 0.000000419 -0.000000105 14 6 0.000000949 -0.000000942 -0.000000582 15 6 0.000001812 -0.000000711 -0.000000686 16 6 0.000000717 -0.000001803 -0.000000705 17 6 0.000000136 -0.000002742 -0.000001155 18 6 0.000000583 -0.000001567 -0.000000657 19 6 0.000001550 0.000000520 0.000000404 20 6 0.000000737 -0.000000948 -0.000000594 21 6 0.000000249 -0.000001531 -0.000000944 22 6 0.000000503 -0.000000945 -0.000000653 23 6 0.000000814 0.000000271 -0.000000346 24 6 0.000001266 0.000000779 0.000000151 25 6 0.000000925 0.000000330 -0.000000178 26 6 -0.000000168 0.000000366 0.000000114 27 6 0.000000814 0.000001391 0.000000333 28 6 -0.000000021 0.000001969 0.000001071 29 6 0.000000399 0.000001191 0.000000157 30 6 -0.000000308 0.000000036 0.000000255 31 6 -0.000000807 -0.000000191 0.000000250 32 1 -0.000002794 0.000002958 0.000001959 33 1 -0.000002539 0.000000913 0.000000963 34 1 0.000000420 0.000000542 0.000000179 35 1 0.000000073 -0.000001548 -0.000000823 36 1 0.000000029 -0.000003271 -0.000001404 37 1 -0.000000313 -0.000002306 -0.000000856 38 1 0.000000078 -0.000001335 -0.000000527 39 1 0.000001838 0.000001599 0.000000173 40 1 0.000001550 0.000000584 -0.000000224 41 1 0.000000816 0.000002097 0.000000536 42 1 0.000000084 0.000001515 0.000000656 43 1 -0.000000828 -0.000000448 0.000000046 44 1 -0.000002023 -0.000000748 -0.000000139 45 1 -0.000001415 -0.000000542 0.000000250 46 1 0.000002298 -0.000000183 -0.000000733 47 1 0.000002221 -0.000001698 -0.000001333 48 1 0.000001978 -0.000000640 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000136 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 24 97 DE= 1.04D-10 DEPred=-4.59D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00255 0.00261 0.00280 0.00417 Eigenvalues --- 0.00724 0.00911 0.01028 0.01514 0.01652 Eigenvalues --- 0.01753 0.01811 0.01903 0.02011 0.02103 Eigenvalues --- 0.02145 0.02152 0.02171 0.02190 0.02197 Eigenvalues --- 0.02207 0.02210 0.02227 0.02234 0.02247 Eigenvalues --- 0.02254 0.02269 0.02289 0.02370 0.02485 Eigenvalues --- 0.02526 0.02705 0.02918 0.03610 0.04541 Eigenvalues --- 0.04814 0.04989 0.05159 0.05427 0.05557 Eigenvalues --- 0.05660 0.06020 0.06574 0.06786 0.07043 Eigenvalues --- 0.08077 0.08498 0.08859 0.09375 0.12516 Eigenvalues --- 0.14083 0.15465 0.15833 0.15879 0.15967 Eigenvalues --- 0.15985 0.15988 0.15996 0.16005 0.16011 Eigenvalues --- 0.16016 0.16056 0.16316 0.17585 0.17909 Eigenvalues --- 0.19047 0.19965 0.21819 0.22002 0.22065 Eigenvalues --- 0.22482 0.22906 0.23135 0.23659 0.23807 Eigenvalues --- 0.24439 0.24518 0.24764 0.24919 0.25020 Eigenvalues --- 0.25146 0.25471 0.25911 0.26281 0.27597 Eigenvalues --- 0.29272 0.30113 0.30324 0.30965 0.32952 Eigenvalues --- 0.33360 0.33919 0.34426 0.34572 0.34600 Eigenvalues --- 0.34667 0.34851 0.35120 0.35444 0.35479 Eigenvalues --- 0.35501 0.35539 0.35562 0.35586 0.35627 Eigenvalues --- 0.35884 0.36016 0.36265 0.36632 0.38309 Eigenvalues --- 0.38870 0.39302 0.40946 0.42252 0.42561 Eigenvalues --- 0.43182 0.44570 0.45525 0.45790 0.46311 Eigenvalues --- 0.46626 0.47031 0.47206 0.47559 0.48030 Eigenvalues --- 0.49373 0.49511 0.49847 0.50551 0.52040 Eigenvalues --- 0.53453 0.54015 0.55749 0.58386 0.61415 Eigenvalues --- 0.64913 0.68310 1.29757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.64615567D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52880 0.47120 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 0.00000 0.00000 -3.13389 D99 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.961387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947388 6.664821 2 9 0 -2.011679 10.803058 2.889763 3 9 0 2.350258 9.529773 -0.057533 4 8 0 1.107036 8.410691 4.442012 5 7 0 1.134222 11.170558 5.057566 6 7 0 2.182593 10.901256 5.861192 7 7 0 2.702047 12.555235 4.412897 8 7 0 -0.483031 7.355945 6.490645 9 7 0 3.712640 4.225110 12.039498 10 6 0 3.095519 11.755730 5.439662 11 6 0 1.462537 12.152718 4.199067 12 6 0 -0.086747 10.392900 5.137864 13 6 0 -0.045007 9.172792 4.182605 14 6 0 -1.330221 8.307882 4.366046 15 6 0 -1.303492 7.079292 3.446905 16 6 0 -1.463207 7.860777 5.798681 17 6 0 -2.194702 7.255914 8.035760 18 6 0 -0.875986 7.013160 7.769644 19 6 0 2.938065 4.698400 11.320599 20 6 0 0.107489 6.424506 8.696828 21 6 0 -0.142975 6.372144 10.074306 22 6 0 0.779611 5.803972 10.938437 23 6 0 1.975770 5.285869 10.427737 24 6 0 2.242403 5.340293 9.055400 25 6 0 1.310185 5.907553 8.199316 26 6 0 0.060980 9.664507 2.744027 27 6 0 1.175194 9.353314 1.965698 28 6 0 1.265686 9.842698 0.671715 29 6 0 0.286422 10.641193 0.103395 30 6 0 -0.830068 10.957695 0.870893 31 6 0 -0.920389 10.467513 2.162836 32 1 0 4.075865 11.808453 5.891468 33 1 0 0.775072 12.536831 3.457768 34 1 0 0.974044 7.975500 5.303723 35 1 0 -2.195508 8.928133 4.118696 36 1 0 -2.751220 7.051391 8.938308 37 1 0 -1.057060 6.792745 10.479332 38 1 0 0.584419 5.766565 12.004076 39 1 0 3.171398 4.937515 8.667977 40 1 0 1.505826 5.947206 7.134051 41 1 0 1.965566 8.736563 2.373474 42 1 0 0.399757 11.002874 -0.911427 43 1 0 -1.629392 11.578480 0.483748 44 1 0 -0.934975 11.038168 4.903597 45 1 0 -0.171373 10.052850 6.171523 46 1 0 -0.415525 6.478921 3.655506 47 1 0 -2.191324 6.465055 3.611132 48 1 0 -1.283033 7.385922 2.398731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828149 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660595 4.226025 4.800401 0.000000 5 N 5.455249 3.838114 5.507736 2.827810 0.000000 6 N 5.987388 5.141105 6.077861 3.061669 1.348118 7 N 7.641777 5.254453 5.409429 4.440964 2.188837 8 N 2.555512 5.213992 7.458666 2.799589 4.384118 9 N 9.343842 12.639419 13.279070 9.057045 10.180121 10 C 7.260218 5.787318 5.977412 4.017295 2.082093 11 C 6.584115 3.950447 5.078044 3.766719 1.345158 12 C 4.072500 2.987901 5.803114 2.416295 1.449815 13 C 4.022188 2.863042 4.882980 1.405451 2.479356 14 C 2.842614 2.978205 5.882772 2.440607 3.840129 15 C 3.723266 3.831236 5.624574 2.928055 5.027438 16 C 1.734138 4.173685 7.184936 2.957889 4.272064 17 C 1.716966 6.252761 9.556594 5.014979 5.939344 18 C 2.539539 6.282227 8.832140 4.118083 5.355395 19 C 8.188735 11.525876 12.375362 8.027997 9.185219 20 C 3.984525 7.575262 9.555707 4.800780 6.068230 21 C 4.696682 8.645387 10.901422 6.118900 7.058589 22 C 6.071701 9.877415 11.715796 7.007548 7.969355 23 C 6.755382 10.156780 11.317767 6.807945 8.011024 24 C 6.293534 9.271144 10.030400 5.656832 7.155608 25 C 4.977565 7.949347 9.076221 4.519326 6.131947 26 C 5.240791 2.369273 3.620454 2.355725 2.961841 27 C 6.417434 3.621024 2.346354 2.650531 3.586600 28 C 7.575733 4.072242 1.343883 4.036205 4.584341 29 C 7.801793 3.615427 2.349590 4.946933 5.053989 30 C 6.868854 2.344345 3.607688 4.795048 4.629468 31 C 5.548997 1.353487 4.062822 3.679077 3.618724 32 H 8.065498 6.861432 6.600054 4.739163 3.123391 33 H 6.732142 3.330852 4.886813 4.254876 2.134255 34 H 4.165825 4.768316 5.749156 0.974487 3.208526 35 H 2.834384 2.249315 6.202165 3.358433 4.122747 36 H 2.452841 7.155895 10.634501 6.078694 6.864718 37 H 4.417748 8.636867 11.407307 6.614400 7.304964 38 H 6.771129 10.732041 12.757834 8.028035 8.818130 39 H 7.120635 9.729165 9.894323 5.846651 7.485718 40 H 4.918514 7.346164 8.078783 3.670813 5.633230 41 H 6.582532 4.511701 2.585917 2.263209 3.717501 42 H 8.834251 4.505995 2.589134 5.989905 6.016347 43 H 7.291717 2.556625 4.508636 5.761144 5.359457 44 H 4.094866 2.295669 6.138471 3.359539 2.079136 45 H 3.531258 3.836599 6.740428 2.705961 2.048108 46 H 4.207405 4.672498 5.544719 2.582347 5.136043 47 H 3.481076 4.401240 6.593752 3.918550 5.940806 48 H 4.619224 3.528294 4.881612 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480067 6.441613 0.000000 9 N 9.224068 11.339195 7.628601 0.000000 10 C 1.319563 1.359513 5.767902 10.032393 0.000000 11 C 2.201658 1.320655 5.660883 11.374634 2.088853 12 C 2.435474 3.602588 3.348157 10.005475 3.474940 13 C 3.281379 4.363515 2.969823 10.016499 4.256133 14 C 4.615292 5.856739 2.477465 10.048947 5.712047 15 C 5.708676 6.852988 3.164498 10.350875 6.722459 16 C 4.747661 6.427105 1.301697 8.885678 6.006791 17 C 6.097374 8.073790 2.308074 7.753218 7.414479 18 C 5.302300 7.401667 1.381215 6.860056 6.610116 19 C 8.297667 10.464316 6.488058 1.157923 9.187824 20 C 5.691061 7.916416 2.466482 5.385899 6.925273 21 C 6.608438 8.853040 3.731773 4.830890 7.807097 22 C 7.330012 9.584257 4.877062 3.508247 8.427536 23 C 7.240765 9.463058 5.082481 2.596094 8.245837 24 C 6.413334 8.591827 4.250742 3.508571 7.413447 25 C 5.582561 7.775984 2.869324 4.832122 6.708523 26 C 3.968314 4.256369 4.434248 11.372223 4.565971 27 C 4.311132 4.309567 5.216737 11.585273 4.639793 28 C 5.375123 4.839157 6.565204 12.913999 5.453559 29 C 6.067564 5.298171 7.223702 13.977684 6.132615 30 C 5.829442 5.251073 6.683910 13.809476 6.076244 31 C 4.847110 4.747990 5.348184 12.569050 5.340844 32 H 2.099620 2.152030 6.400577 9.769202 1.080735 33 H 3.229964 2.150778 6.133738 12.302850 3.150000 34 H 3.214251 4.975293 1.978813 8.181442 4.336965 35 H 5.108549 6.101514 3.321218 10.943662 6.142900 36 H 6.973709 8.972724 3.350894 7.706278 8.279836 37 H 6.978712 9.172721 4.068946 5.637101 8.202036 38 H 8.164204 10.401749 5.836394 3.487564 9.234026 39 H 6.664982 8.738173 4.893305 3.488212 7.544258 40 H 5.159534 7.245804 2.520728 5.647925 6.255959 41 H 4.110618 4.391345 4.985262 10.809140 4.449008 42 H 7.004085 6.004897 8.298800 14.987987 6.940479 43 H 6.626219 5.929050 7.431471 14.701862 6.849620 44 H 3.264194 3.971172 4.035064 10.905924 4.128818 45 H 2.521359 4.196575 2.733545 9.136807 3.756062 46 H 5.583217 6.871280 2.968457 9.613154 6.584478 47 H 6.623730 7.853547 3.464613 10.531453 7.699705 48 H 6.029658 6.830778 4.169492 11.308929 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827204 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956851 2.518805 1.506661 2.483360 17 C 7.216252 4.762558 4.810657 3.914174 4.677932 18 C 6.680776 4.355664 4.268652 3.669757 4.344331 19 C 10.414425 8.933254 8.936994 8.922580 9.254972 20 C 7.407997 5.334051 5.287205 4.936576 5.475519 21 C 8.397091 6.366954 6.524214 6.143359 6.765302 22 C 9.283968 7.446844 7.594090 7.342838 7.879646 23 C 9.285115 7.636655 7.628459 7.536991 7.918456 24 C 8.402458 6.804474 6.607906 6.600020 6.859498 25 C 7.418038 5.607339 5.350916 5.237106 5.548846 26 C 3.205105 2.506558 1.523983 2.531170 3.006519 27 C 3.592654 3.568735 2.536957 3.623770 3.675464 28 C 4.221037 4.698753 3.806972 4.768908 4.683884 29 C 4.521337 5.054382 4.348103 5.121335 5.137511 30 C 4.214363 4.367901 3.843128 4.414494 4.679954 31 C 3.558720 3.090521 2.553833 3.112251 3.643575 32 H 3.132447 4.460835 5.181555 6.618662 7.568246 33 H 1.081515 2.856903 3.537609 4.810534 5.839972 34 H 4.348337 2.645111 1.931031 2.509852 3.072155 35 H 4.877058 2.762447 2.165316 1.092984 2.159909 36 H 8.138777 5.719133 5.868615 4.950109 5.679103 37 H 8.632462 6.514131 6.807176 6.304166 7.042575 38 H 10.122855 8.306522 8.554178 8.274275 8.860736 39 H 8.657397 7.269005 6.957111 7.080293 7.202183 40 H 6.864720 5.126914 4.639022 4.612787 4.771681 41 H 3.905886 3.820641 2.739645 3.875091 3.819102 42 H 5.344978 6.099399 5.431038 6.173130 6.106603 43 H 4.867583 5.044418 4.688193 5.085132 5.397148 44 H 2.736173 1.091211 2.188950 2.810630 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001212 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024285 2.501934 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539910 4.939349 3.765103 2.455015 2.421146 25 C 4.155700 3.758865 2.487233 3.722157 1.400442 26 C 3.861023 6.236334 5.758852 10.319759 6.777581 27 C 4.886776 7.252651 6.585549 10.596703 7.417952 28 C 6.136827 8.537851 7.935594 11.944010 8.799312 29 C 6.574815 8.974325 8.560677 12.968179 9.573900 30 C 5.854473 8.179286 7.946964 12.750449 9.092528 31 C 4.506561 6.813918 6.585653 11.490646 7.752128 32 H 6.802505 8.040125 7.144454 9.017921 7.252927 33 H 5.688167 7.593790 7.199251 11.311218 8.077991 34 H 2.489646 4.245325 3.229471 7.127381 3.830099 35 H 2.120816 4.259073 4.328704 9.803653 5.703615 36 H 3.488745 1.079877 2.209918 6.601502 2.936582 37 H 4.818106 2.734922 2.724660 4.588577 2.160809 38 H 6.861882 5.068452 4.649429 2.673531 3.405619 39 H 6.185296 5.879601 4.636445 2.673579 3.405806 40 H 3.776258 4.027370 2.685753 4.597609 2.150682 41 H 4.924990 7.180643 6.337444 9.864257 6.984473 42 H 7.639957 10.041070 9.638793 13.993279 10.647320 43 H 6.488255 8.719922 8.630994 13.624776 9.850629 44 H 3.343055 5.069793 4.941497 9.816873 6.063102 45 H 2.571582 3.923275 3.505736 8.053056 4.429425 46 H 2.756875 4.791223 4.174155 8.553974 5.068671 47 H 2.695100 4.494753 4.395880 9.426961 5.581262 48 H 3.437675 5.711755 5.399199 10.229378 6.521035 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038299 9.086722 9.048662 7.955555 6.740578 27 C 8.739249 9.657347 9.422905 8.216273 7.123867 28 C 10.121156 11.043240 10.791148 9.566180 8.494241 29 C 10.854871 11.876029 11.752678 10.586019 9.433948 30 C 10.305444 11.423982 11.461920 10.391411 9.153710 31 C 8.942471 10.082152 10.175744 9.154183 7.887191 32 H 8.052838 8.508289 8.217800 7.430285 6.913449 33 H 9.089816 10.064383 10.129096 9.234538 8.167983 34 H 5.155283 6.041799 5.873082 4.756903 3.574053 35 H 6.798180 8.069732 8.394619 7.545773 6.169703 36 H 2.924860 4.245390 5.261168 5.279946 4.283630 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327019 9.130453 8.762337 7.500628 6.509475 42 H 11.934175 12.945738 12.796273 11.610246 10.478397 43 H 11.013364 12.183955 12.307602 11.286230 10.016513 44 H 7.009656 8.170428 8.489847 7.732979 6.498132 45 H 5.364711 6.456067 6.741638 6.029200 4.846694 46 H 6.425471 7.411139 7.280438 6.125349 4.893950 47 H 6.780633 7.934286 8.075968 7.110772 5.798518 48 H 7.825723 8.926570 8.915995 7.805417 6.523584 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533733 5.463815 6.245569 7.015994 7.070937 33 H 3.044601 3.538523 3.906551 3.883817 3.429586 34 H 3.199762 3.616800 5.002698 5.884059 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287384 8.326636 9.605389 10.008478 9.166964 37 H 8.326582 9.166320 10.530276 11.147895 10.474752 38 H 10.060638 10.676273 12.062396 12.863787 12.365127 39 H 8.192212 8.270711 9.572500 10.686772 10.632442 40 H 5.931123 6.198610 7.549458 8.541112 8.353954 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969038 4.034871 45 H 3.457243 4.471192 5.688338 6.113747 5.417500 46 H 3.347507 3.694316 4.800466 5.516768 5.290116 47 H 4.007647 4.731060 5.656815 5.990289 5.435599 48 H 2.667873 3.178211 3.938819 4.281184 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972123 4.165173 0.000000 34 H 4.434431 4.965709 4.924721 0.000000 35 H 2.796607 7.125243 4.720579 3.515374 0.000000 36 H 7.805694 8.861262 8.518281 5.285998 5.201888 37 H 9.093223 8.517790 9.254922 5.684296 6.805411 38 H 11.009694 9.276776 10.904688 7.065828 8.938832 39 H 9.467864 7.465712 9.520413 5.037452 8.088551 40 H 7.143716 6.519458 7.581043 2.783320 5.628335 41 H 3.371838 5.125052 4.127348 3.185701 4.516308 42 H 3.388287 7.774452 4.645831 6.937066 6.028440 43 H 2.134542 7.864241 3.942674 6.556791 4.534058 44 H 2.799577 5.165050 2.694563 3.631031 2.580167 45 H 4.099091 4.604303 3.798735 2.525953 3.094545 46 H 4.288568 7.319564 6.176964 2.624361 3.062927 47 H 4.442128 8.545729 6.759399 3.894337 2.514834 48 H 3.111809 7.776618 5.647053 3.725719 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304740 0.000000 38 H 4.709161 2.464213 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257416 8.866771 10.172362 7.450340 5.536693 42 H 11.070689 12.230980 13.937835 11.671999 9.566237 43 H 9.655705 11.096960 13.091878 11.581520 9.261068 44 H 5.955840 7.009090 8.973024 8.261405 6.070447 45 H 4.829023 5.474481 7.277508 6.600989 4.538256 46 H 5.804411 6.861096 8.438362 6.353488 4.009312 47 H 5.388514 6.968939 8.867590 7.527539 5.133035 48 H 6.710705 8.105494 9.918284 8.070942 5.680748 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966343 4.506575 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522804 6.479792 6.126910 4.755448 4.377547 47 H 4.896047 6.910791 6.020250 4.915510 4.848513 48 H 3.518276 5.183750 4.622193 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932950285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000003 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3118 1658. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000020 -0.000002993 -0.000001270 2 9 -0.000001036 -0.000001284 -0.000000201 3 9 0.000001013 0.000002909 0.000000922 4 8 0.000000411 0.000000825 0.000000280 5 7 -0.000002085 0.000000763 0.000000830 6 7 -0.000002001 0.000001392 0.000001126 7 7 -0.000002953 0.000002107 0.000001586 8 7 0.000000590 -0.000000936 -0.000000474 9 7 0.000001286 0.000001244 0.000000149 10 6 -0.000002599 0.000002243 0.000001811 11 6 -0.000002631 0.000001272 0.000001307 12 6 -0.000001379 -0.000000320 0.000000242 13 6 -0.000000072 0.000000008 0.000000080 14 6 0.000000629 -0.000001067 -0.000000622 15 6 0.000001870 -0.000000898 -0.000000888 16 6 0.000000433 -0.000001526 -0.000000714 17 6 0.000000221 -0.000002671 -0.000001142 18 6 0.000000459 -0.000001494 -0.000000811 19 6 0.000001103 0.000000792 -0.000000032 20 6 0.000000596 -0.000000928 -0.000000561 21 6 0.000000221 -0.000001472 -0.000000694 22 6 0.000000429 -0.000000903 -0.000000492 23 6 0.000000943 0.000000205 -0.000000148 24 6 0.000001332 0.000000738 -0.000000103 25 6 0.000001213 0.000000148 -0.000000244 26 6 -0.000000036 0.000000380 0.000000178 27 6 0.000000517 0.000001470 0.000000476 28 6 0.000000524 0.000001879 0.000000583 29 6 0.000000097 0.000001193 0.000000482 30 6 -0.000000414 0.000000108 0.000000154 31 6 -0.000000402 -0.000000280 -0.000000042 32 1 -0.000002785 0.000002947 0.000002020 33 1 -0.000002563 0.000000826 0.000001102 34 1 0.000000493 0.000000572 0.000000040 35 1 0.000000093 -0.000001728 -0.000000769 36 1 0.000000028 -0.000003310 -0.000001374 37 1 -0.000000286 -0.000002260 -0.000000861 38 1 0.000000052 -0.000001284 -0.000000561 39 1 0.000001834 0.000001560 0.000000142 40 1 0.000001523 0.000000556 -0.000000193 41 1 0.000000857 0.000002041 0.000000595 42 1 0.000000130 0.000001515 0.000000604 43 1 -0.000000811 -0.000000455 0.000000049 44 1 -0.000001864 -0.000000890 0.000000115 45 1 -0.000001501 -0.000000572 0.000000172 46 1 0.000002258 -0.000000174 -0.000000724 47 1 0.000002287 -0.000001636 -0.000001319 48 1 0.000001961 -0.000000610 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000030 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 98 DE= -8.78D-11 DEPred=-4.96D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00237 0.00263 0.00369 0.00439 Eigenvalues --- 0.00733 0.00917 0.01025 0.01495 0.01650 Eigenvalues --- 0.01747 0.01827 0.01913 0.02016 0.02103 Eigenvalues --- 0.02144 0.02152 0.02171 0.02189 0.02196 Eigenvalues --- 0.02209 0.02210 0.02226 0.02234 0.02247 Eigenvalues --- 0.02260 0.02268 0.02289 0.02366 0.02487 Eigenvalues --- 0.02523 0.02692 0.02914 0.03633 0.04541 Eigenvalues --- 0.04864 0.05045 0.05139 0.05421 0.05561 Eigenvalues --- 0.05661 0.06011 0.06743 0.06929 0.07824 Eigenvalues --- 0.08358 0.08527 0.08893 0.09383 0.12697 Eigenvalues --- 0.14130 0.15512 0.15822 0.15882 0.15965 Eigenvalues --- 0.15987 0.15991 0.15997 0.16005 0.16011 Eigenvalues --- 0.16020 0.16056 0.16297 0.17699 0.17845 Eigenvalues --- 0.18976 0.19987 0.21829 0.22012 0.22086 Eigenvalues --- 0.22810 0.22973 0.23130 0.23642 0.23754 Eigenvalues --- 0.24440 0.24531 0.24764 0.24934 0.25017 Eigenvalues --- 0.25149 0.25491 0.25931 0.26370 0.27620 Eigenvalues --- 0.29266 0.29897 0.30305 0.30920 0.32905 Eigenvalues --- 0.33369 0.33971 0.34451 0.34568 0.34607 Eigenvalues --- 0.34671 0.34932 0.35171 0.35437 0.35478 Eigenvalues --- 0.35504 0.35545 0.35562 0.35600 0.35627 Eigenvalues --- 0.35879 0.36015 0.36291 0.37164 0.38350 Eigenvalues --- 0.38985 0.39200 0.41019 0.42306 0.42566 Eigenvalues --- 0.43355 0.44535 0.45634 0.45792 0.46342 Eigenvalues --- 0.46596 0.47028 0.47172 0.47579 0.48048 Eigenvalues --- 0.49134 0.49484 0.50086 0.51351 0.52195 Eigenvalues --- 0.53501 0.53986 0.55732 0.58532 0.61628 Eigenvalues --- 0.64875 0.68135 1.29805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.08880554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44031697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 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2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23657 -0.00000 0.00000 -0.00001 -0.00001 1.23656 D6 -0.88327 0.00000 0.00000 -0.00001 -0.00001 -0.88328 D7 -2.98144 0.00000 0.00000 -0.00001 -0.00001 -2.98145 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08470 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 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-0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.435382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947354 6.664803 2 9 0 -2.011674 10.803068 2.889775 3 9 0 2.350253 9.529784 -0.057537 4 8 0 1.107034 8.410676 4.442002 5 7 0 1.134226 11.170542 5.057575 6 7 0 2.182604 10.901225 5.861187 7 7 0 2.702047 12.555228 4.412915 8 7 0 -0.483033 7.355938 6.490638 9 7 0 3.712652 4.225162 12.039513 10 6 0 3.095528 11.755703 5.439662 11 6 0 1.462533 12.152718 4.199091 12 6 0 -0.086744 10.392885 5.137870 13 6 0 -0.045007 9.172783 4.182602 14 6 0 -1.330224 8.307875 4.366039 15 6 0 -1.303497 7.079291 3.446889 16 6 0 -1.463211 7.860762 5.798670 17 6 0 -2.194711 7.255885 8.035745 18 6 0 -0.875991 7.013146 7.769635 19 6 0 2.938073 4.698440 11.320609 20 6 0 0.107486 6.424504 8.696823 21 6 0 -0.142966 6.372175 10.074304 22 6 0 0.779624 5.804017 10.938440 23 6 0 1.975774 5.285894 10.427742 24 6 0 2.242396 5.340284 9.055401 25 6 0 1.310175 5.907531 8.199313 26 6 0 0.060980 9.664508 2.744028 27 6 0 1.175192 9.353316 1.965695 28 6 0 1.265684 9.842709 0.671716 29 6 0 0.286422 10.641212 0.103403 30 6 0 -0.830065 10.957714 0.870905 31 6 0 -0.920386 10.467522 2.162844 32 1 0 4.075879 11.808417 5.891459 33 1 0 0.775061 12.536845 3.457806 34 1 0 0.974044 7.975487 5.303715 35 1 0 -2.195508 8.928130 4.118692 36 1 0 -2.751230 7.051352 8.938290 37 1 0 -1.057044 6.792794 10.479328 38 1 0 0.584441 5.766638 12.004082 39 1 0 3.171384 4.937490 8.667980 40 1 0 1.505807 5.947159 7.134045 41 1 0 1.965562 8.736558 2.373466 42 1 0 0.399758 11.002900 -0.911416 43 1 0 -1.629387 11.578506 0.483765 44 1 0 -0.934970 11.038156 4.903607 45 1 0 -0.171370 10.052829 6.171527 46 1 0 -0.415532 6.478916 3.655488 47 1 0 -2.191331 6.465056 3.611112 48 1 0 -1.283036 7.385927 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828154 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660599 4.226025 4.800401 0.000000 5 N 5.455262 3.838109 5.507738 2.827813 0.000000 6 N 5.987405 5.141099 6.077848 3.061661 1.348118 7 N 7.641790 5.254445 5.409437 4.440971 2.188837 8 N 2.555513 5.213987 7.458667 2.799588 4.384107 9 N 9.343841 12.639401 13.279072 9.057038 10.180080 10 C 7.260234 5.787310 5.977402 4.017293 2.082093 11 C 6.584125 3.950441 5.078061 3.766731 1.345158 12 C 4.072511 2.987899 5.803115 2.416296 1.449815 13 C 4.022193 2.863042 4.882980 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723259 3.831241 5.624572 2.928053 5.027438 16 C 1.734138 4.173685 7.184936 2.957890 4.272065 17 C 1.716966 6.252760 9.556595 5.014982 5.939347 18 C 2.539539 6.282222 8.832141 4.118083 5.355387 19 C 8.188734 11.525860 12.375364 8.027991 9.185182 20 C 3.984525 7.575254 9.555709 4.800778 6.068211 21 C 4.696682 8.645365 10.901414 6.118889 7.058549 22 C 6.071701 9.877392 11.715789 7.007537 7.969310 23 C 6.755381 10.156766 11.317770 6.807941 8.010991 24 C 6.293533 9.271142 10.030413 5.656837 7.155596 25 C 4.977564 7.949349 9.076235 4.519334 6.131945 26 C 5.240794 2.369274 3.620454 2.355725 2.961840 27 C 6.417435 3.621025 2.346354 2.650530 3.586602 28 C 7.575734 4.072242 1.343883 4.036205 4.584342 29 C 7.801794 3.615427 2.349590 4.946932 5.053987 30 C 6.868857 2.344345 3.607687 4.795048 4.629465 31 C 5.549000 1.353488 4.062822 3.679077 3.618720 32 H 8.065516 6.861424 6.600037 4.739157 3.123391 33 H 6.732148 3.330847 4.886848 4.254893 2.134255 34 H 4.165832 4.768316 5.749157 0.974487 3.208522 35 H 2.834385 2.249317 6.202163 3.358433 4.122747 36 H 2.452842 7.155896 10.634502 6.078697 6.864724 37 H 4.417749 8.636835 11.407291 6.614383 7.304912 38 H 6.771130 10.732010 12.757821 8.028019 8.818072 39 H 7.120634 9.729170 9.894345 5.846662 7.485718 40 H 4.918511 7.346180 8.078808 3.670835 5.633252 41 H 6.582533 4.511701 2.585917 2.263209 3.717505 42 H 8.834252 4.505995 2.589134 5.989905 6.016345 43 H 7.291720 2.556625 4.508636 5.761144 5.359452 44 H 4.094877 2.295666 6.138471 3.359540 2.079135 45 H 3.531273 3.836597 6.740429 2.705963 2.048109 46 H 4.207397 4.672502 5.544720 2.582345 5.136044 47 H 3.481064 4.401244 6.593749 3.918549 5.940806 48 H 4.619218 3.528300 4.881608 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480055 6.441606 0.000000 9 N 9.224022 11.339150 7.628601 0.000000 10 C 1.319563 1.359513 5.767893 10.032344 0.000000 11 C 2.201658 1.320655 5.660876 11.374594 2.088853 12 C 2.435475 3.602588 3.348145 10.005443 3.474940 13 C 3.281373 4.363518 2.969818 10.016486 4.256129 14 C 4.615289 5.856741 2.477466 10.048947 5.712045 15 C 5.708670 6.852991 3.164506 10.350893 6.722455 16 C 4.747662 6.427107 1.301697 8.885677 6.006792 17 C 6.097384 8.073795 2.308074 7.753217 7.414488 18 C 5.302295 7.401661 1.381215 6.860055 6.610112 19 C 8.297624 10.464276 6.488057 1.157923 9.187780 20 C 5.691043 7.916400 2.466482 5.385898 6.925256 21 C 6.608398 8.852998 3.731769 4.830890 7.807056 22 C 7.329964 9.584208 4.877059 3.508247 8.427487 23 C 7.240728 9.463025 5.082480 2.596094 8.245801 24 C 6.413318 8.591820 4.250745 3.508571 7.413434 25 C 5.582557 7.775988 2.869329 4.832122 6.708523 26 C 3.968304 4.256370 4.434245 11.372213 4.565963 27 C 4.311120 4.309573 5.216736 11.585269 4.639785 28 C 5.375110 4.839161 6.565203 12.913996 5.453548 29 C 6.067552 5.298169 7.223701 13.977678 6.132604 30 C 5.829432 5.251067 6.683908 13.809465 6.076233 31 C 4.847101 4.747985 5.348181 12.569037 5.340835 32 H 2.099620 2.152030 6.400568 9.769148 1.080735 33 H 3.229964 2.150778 6.133732 12.302813 3.150000 34 H 3.214239 4.975293 1.978814 8.181435 4.336958 35 H 5.108548 6.101513 3.321217 10.943659 6.142898 36 H 6.973722 8.972731 3.350893 7.706276 8.279849 37 H 6.978664 9.172664 4.068939 5.637101 8.201984 38 H 8.164146 10.401684 5.836390 3.487564 9.233963 39 H 6.664976 8.738180 4.893310 3.488211 7.544258 40 H 5.159553 7.245834 2.520738 5.647925 6.255984 41 H 4.110607 4.391356 4.985262 10.809139 4.449002 42 H 7.004073 6.004895 8.298799 14.987981 6.940467 43 H 6.626209 5.929041 7.431468 14.701848 6.849608 44 H 3.264196 3.971169 4.035052 10.905889 4.128819 45 H 2.521365 4.196575 2.733530 9.136771 3.756066 46 H 5.583210 6.871286 2.968467 9.613177 6.584474 47 H 6.623726 7.853549 3.464625 10.531481 7.699703 48 H 6.029649 6.830780 4.169498 11.308947 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956851 2.518805 1.506662 2.483361 17 C 7.216253 4.762559 4.810658 3.914175 4.677931 18 C 6.680769 4.355655 4.268649 3.669757 4.344337 19 C 10.414389 8.933224 8.936982 8.922580 9.254990 20 C 7.407981 5.334034 5.287199 4.936576 5.475529 21 C 8.397049 6.366919 6.524197 6.143355 6.765314 22 C 9.283921 7.446806 7.594073 7.342835 7.879660 23 C 9.285084 7.636628 7.628449 7.536991 7.918472 24 C 8.402451 6.804463 6.607907 6.600025 6.859512 25 C 7.418042 5.607336 5.350920 5.237112 5.548859 26 C 3.205113 2.506558 1.523983 2.531170 3.006519 27 C 3.592669 3.568736 2.536958 3.623769 3.675462 28 C 4.221051 4.698754 3.806972 4.768907 4.683883 29 C 4.521344 5.054382 4.348103 5.121335 5.137512 30 C 4.214364 4.367900 3.843128 4.414495 4.679957 31 C 3.558721 3.090519 2.553833 3.112251 3.643578 32 H 3.132447 4.460836 5.181550 6.618659 7.568239 33 H 1.081515 2.856902 3.537620 4.810541 5.839985 34 H 4.348341 2.645106 1.931030 2.509854 3.072160 35 H 4.877059 2.762448 2.165317 1.092984 2.159909 36 H 8.138780 5.719136 5.868618 4.950110 5.679101 37 H 8.632405 6.514085 6.807152 6.304157 7.042585 38 H 10.122794 8.306475 8.554155 8.274269 8.860751 39 H 8.657405 7.269004 6.957118 7.080302 7.202199 40 H 6.864750 5.126930 4.639040 4.612799 4.771691 41 H 3.905905 3.820642 2.739645 3.875089 3.819099 42 H 5.344984 6.099399 5.431038 6.173129 6.106604 43 H 4.867580 5.044416 4.688193 5.085132 5.397151 44 H 2.736168 1.091211 2.188949 2.810630 4.234436 45 H 3.312050 1.091443 2.178593 2.765428 4.188949 46 H 6.001221 4.198179 2.769848 2.164863 1.091992 47 H 6.785716 4.710426 3.502155 2.169655 1.092017 48 H 5.788073 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155703 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236335 5.758850 10.319750 6.777577 27 C 4.886776 7.252652 6.585549 10.596699 7.417952 28 C 6.136827 8.537852 7.935594 11.944008 8.799312 29 C 6.574815 8.974325 8.560676 12.968173 9.573897 30 C 5.854473 8.179286 7.946961 12.750439 9.092523 31 C 4.506561 6.813918 6.585650 11.490635 7.752122 32 H 6.802507 8.040137 7.144451 9.017874 7.252911 33 H 5.688169 7.593788 7.199242 11.311184 8.077974 34 H 2.489650 4.245329 3.229472 7.127374 3.830098 35 H 2.120816 4.259073 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734929 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673530 3.405619 39 H 6.185300 5.879596 4.636445 2.673578 3.405806 40 H 3.776264 4.027364 2.685752 4.597609 2.150682 41 H 4.924990 7.180645 6.337445 9.864257 6.984474 42 H 7.639957 10.041070 9.638792 13.993274 10.647318 43 H 6.488255 8.719922 8.630991 13.624764 9.850623 44 H 3.343054 5.069793 4.941487 9.816841 6.063084 45 H 2.571582 3.923278 3.505725 8.053022 4.429404 46 H 2.756875 4.791221 4.174161 8.553996 5.068684 47 H 2.695101 4.494753 4.395889 9.426987 5.581278 48 H 3.437676 5.711755 5.399204 10.229394 6.521044 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086706 9.048655 7.955559 6.740586 27 C 8.739238 9.657336 9.422902 8.216281 7.123878 28 C 10.121144 11.043229 10.791146 9.566189 8.494252 29 C 10.854857 11.876015 11.752673 10.586026 9.433958 30 C 10.305427 11.423964 11.461911 10.391415 9.153717 31 C 8.942452 10.082133 10.175734 9.154185 7.887197 32 H 8.052799 8.508239 8.217762 7.430271 6.913448 33 H 9.089773 10.064337 10.129068 9.234535 8.167988 34 H 5.155273 6.041789 5.873077 4.756907 3.574061 35 H 6.798172 8.069724 8.394617 7.545775 6.169708 36 H 2.924867 4.245394 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130445 8.762338 7.500639 6.509487 42 H 11.934162 12.945724 12.796269 11.610254 10.478408 43 H 11.013345 12.183935 12.307592 11.286233 10.016519 44 H 7.009619 8.170388 8.489818 7.732968 6.498127 45 H 5.364670 6.456024 6.741607 6.029185 4.846687 46 H 6.425487 7.411159 7.280458 6.125367 4.893964 47 H 6.780655 7.934311 8.075992 7.110790 5.798532 48 H 7.825732 8.926582 8.916009 7.805432 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533722 5.463801 6.245552 7.015977 7.070922 33 H 3.044621 3.538553 3.906582 3.883840 3.429598 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021671 4.065928 36 H 7.287385 8.326637 9.605390 10.008479 9.166964 37 H 8.326559 9.166301 10.530256 11.147871 10.474725 38 H 10.060617 10.676256 12.062378 12.863765 12.365101 39 H 8.192223 8.270727 9.572519 10.686788 10.632454 40 H 5.931143 6.198633 7.549481 8.541134 8.353974 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347509 3.694317 4.800467 5.516771 5.290120 47 H 4.007646 4.731058 5.656813 5.990289 5.435600 48 H 2.667873 3.178208 3.938817 4.281185 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376773 0.000000 33 H 2.972132 4.165173 0.000000 34 H 4.434431 4.965699 4.924730 0.000000 35 H 2.796606 7.125241 4.720581 3.515376 0.000000 36 H 7.805695 8.861279 8.518278 5.286003 5.201888 37 H 9.093195 8.517741 9.254863 5.684281 6.805398 38 H 11.009668 9.276713 10.904627 7.065814 8.938821 39 H 9.467874 7.465710 9.520424 5.037461 8.088558 40 H 7.143734 6.519481 7.581074 2.783343 5.628346 41 H 3.371838 5.125039 4.127380 3.185702 4.516306 42 H 3.388287 7.774434 4.645852 6.937066 6.028438 43 H 2.134542 7.864227 3.942677 6.556791 4.534058 44 H 2.799575 5.165052 2.694554 3.631028 2.580167 45 H 4.099090 4.604308 3.798730 2.525949 3.094546 46 H 4.288571 7.319557 6.176981 2.624366 3.062927 47 H 4.442129 8.545725 6.759409 3.894343 2.514833 48 H 3.111813 7.776607 5.647069 3.725722 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304759 0.000000 38 H 4.709169 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753620 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866756 10.172349 7.450358 5.536717 42 H 11.070689 12.230957 13.937814 11.672016 9.566259 43 H 9.655705 11.096931 13.091850 11.581531 9.261087 44 H 5.955843 7.009041 8.972974 8.261403 6.070461 45 H 4.829028 5.474430 7.277457 6.600983 4.538269 46 H 5.804408 6.861111 8.438383 6.353506 4.009322 47 H 5.388511 6.968961 8.867618 7.527556 5.133041 48 H 6.710703 8.105501 9.918296 8.070958 5.680759 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522803 6.479795 6.126915 4.755448 4.377547 47 H 4.896044 6.910791 6.020253 4.915509 4.848514 48 H 3.518270 5.183751 4.622198 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937524540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000047 -0.000004 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3271 2985. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000143 -0.000002970 -0.000001211 2 9 -0.000000957 -0.000001351 -0.000000294 3 9 0.000001071 0.000002913 0.000000902 4 8 0.000000390 0.000000965 0.000000279 5 7 -0.000002135 0.000000731 0.000001025 6 7 -0.000002109 0.000001438 0.000001004 7 7 -0.000002785 0.000002097 0.000001741 8 7 0.000000602 -0.000000850 -0.000000762 9 7 0.000001291 0.000001182 0.000000158 10 6 -0.000002640 0.000002410 0.000001787 11 6 -0.000002491 0.000001011 0.000001134 12 6 -0.000001340 -0.000000163 0.000000325 13 6 -0.000000109 -0.000000045 -0.000000101 14 6 0.000000495 -0.000001136 -0.000000573 15 6 0.000001835 -0.000000810 -0.000000863 16 6 0.000000465 -0.000001588 -0.000000736 17 6 0.000000017 -0.000002584 -0.000001054 18 6 0.000000429 -0.000001516 -0.000000790 19 6 0.000000894 0.000000968 -0.000000233 20 6 0.000000658 -0.000000942 -0.000000551 21 6 0.000000157 -0.000001433 -0.000000509 22 6 0.000000543 -0.000001064 -0.000000553 23 6 0.000001086 0.000000095 -0.000000090 24 6 0.000001408 0.000000747 0.000000190 25 6 0.000001282 0.000000155 -0.000000337 26 6 0.000000023 0.000000451 0.000000126 27 6 0.000000452 0.000001525 0.000000518 28 6 0.000000532 0.000001845 0.000000618 29 6 0.000000130 0.000001172 0.000000422 30 6 -0.000000498 0.000000092 0.000000232 31 6 -0.000000462 -0.000000283 0.000000079 32 1 -0.000002841 0.000002962 0.000002019 33 1 -0.000002622 0.000000815 0.000000999 34 1 0.000000513 0.000000491 0.000000131 35 1 0.000000163 -0.000001761 -0.000000765 36 1 0.000000017 -0.000003318 -0.000001354 37 1 -0.000000336 -0.000002322 -0.000000896 38 1 -0.000000018 -0.000001345 -0.000000588 39 1 0.000001815 0.000001639 0.000000112 40 1 0.000001541 0.000000641 -0.000000231 41 1 0.000000869 0.000002055 0.000000584 42 1 0.000000121 0.000001518 0.000000572 43 1 -0.000000822 -0.000000457 0.000000021 44 1 -0.000001856 -0.000000916 0.000000158 45 1 -0.000001477 -0.000000600 0.000000186 46 1 0.000002289 -0.000000212 -0.000000719 47 1 0.000002309 -0.000001633 -0.000001323 48 1 0.000001957 -0.000000619 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000093 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 99 DE= 3.23D-11 DEPred=-9.44D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00197 0.00267 0.00391 0.00725 Eigenvalues --- 0.00901 0.00971 0.01076 0.01486 0.01660 Eigenvalues --- 0.01749 0.01813 0.01915 0.02016 0.02103 Eigenvalues --- 0.02143 0.02151 0.02164 0.02188 0.02197 Eigenvalues --- 0.02205 0.02210 0.02226 0.02234 0.02246 Eigenvalues --- 0.02259 0.02269 0.02287 0.02381 0.02485 Eigenvalues --- 0.02507 0.02838 0.02967 0.03640 0.04544 Eigenvalues --- 0.04899 0.05046 0.05248 0.05467 0.05547 Eigenvalues --- 0.05664 0.06020 0.06728 0.06938 0.07994 Eigenvalues --- 0.08481 0.08680 0.09035 0.09473 0.12668 Eigenvalues --- 0.13720 0.15526 0.15794 0.15878 0.15967 Eigenvalues --- 0.15988 0.15988 0.15997 0.16004 0.16012 Eigenvalues --- 0.16027 0.16057 0.16281 0.17652 0.17884 Eigenvalues --- 0.19002 0.20127 0.21770 0.22022 0.22082 Eigenvalues --- 0.22807 0.23018 0.23146 0.23609 0.23727 Eigenvalues --- 0.24436 0.24509 0.24756 0.24949 0.25026 Eigenvalues --- 0.25141 0.25482 0.25914 0.26377 0.27651 Eigenvalues --- 0.29285 0.30064 0.30344 0.30980 0.32982 Eigenvalues --- 0.33375 0.34050 0.34365 0.34540 0.34583 Eigenvalues --- 0.34687 0.34965 0.35178 0.35452 0.35481 Eigenvalues --- 0.35505 0.35546 0.35567 0.35608 0.35636 Eigenvalues --- 0.35904 0.36026 0.36274 0.37565 0.38568 Eigenvalues --- 0.39150 0.39369 0.40912 0.42142 0.42556 Eigenvalues --- 0.43247 0.44509 0.45659 0.45789 0.46330 Eigenvalues --- 0.46617 0.47026 0.47159 0.47602 0.48044 Eigenvalues --- 0.49132 0.49603 0.50152 0.52059 0.53010 Eigenvalues --- 0.53505 0.54024 0.55772 0.58659 0.62068 Eigenvalues --- 0.64908 0.68061 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.83379949D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40435577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 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 0.000163 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.036449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947399 6.664828 2 9 0 -2.011686 10.803052 2.889753 3 9 0 2.350261 9.529768 -0.057529 4 8 0 1.107038 8.410710 4.442023 5 7 0 1.134213 11.170572 5.057567 6 7 0 2.182570 10.901287 5.861217 7 7 0 2.702054 12.555230 4.412892 8 7 0 -0.483029 7.355952 6.490648 9 7 0 3.712636 4.225076 12.039482 10 6 0 3.095506 11.755748 5.439683 11 6 0 1.462546 12.152710 4.199049 12 6 0 -0.086757 10.392916 5.137860 13 6 0 -0.045008 9.172803 4.182608 14 6 0 -1.330219 8.307887 4.366051 15 6 0 -1.303480 7.079294 3.446914 16 6 0 -1.463205 7.860786 5.798686 17 6 0 -2.194698 7.255924 8.035767 18 6 0 -0.875983 7.013167 7.769648 19 6 0 2.938062 4.698375 11.320587 20 6 0 0.107491 6.424507 8.696828 21 6 0 -0.142967 6.372149 10.074307 22 6 0 0.779618 5.803968 10.938434 23 6 0 1.975769 5.285853 10.427730 24 6 0 2.242397 5.340275 9.055391 25 6 0 1.310180 5.907542 8.199311 26 6 0 0.060979 9.664509 2.744027 27 6 0 1.175195 9.353316 1.965701 28 6 0 1.265687 9.842692 0.671715 29 6 0 0.286419 10.641179 0.103389 30 6 0 -0.830073 10.957681 0.870884 31 6 0 -0.920393 10.467507 2.162829 32 1 0 4.075844 11.808480 5.891506 33 1 0 0.775096 12.536806 3.457728 34 1 0 0.974042 7.975514 5.303731 35 1 0 -2.195508 8.928132 4.118695 36 1 0 -2.751214 7.051399 8.938315 37 1 0 -1.057046 6.792760 10.479336 38 1 0 0.584430 5.766563 12.004074 39 1 0 3.171386 4.937487 8.667964 40 1 0 1.505817 5.947193 7.134045 41 1 0 1.965570 8.736571 2.373482 42 1 0 0.399754 11.002854 -0.911435 43 1 0 -1.629399 11.578460 0.483733 44 1 0 -0.934983 11.038183 4.903585 45 1 0 -0.171389 10.052871 6.171520 46 1 0 -0.415507 6.478931 3.655519 47 1 0 -2.191306 6.465050 3.611143 48 1 0 -1.283022 7.385919 2.398739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828150 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660592 4.226024 4.800403 0.000000 5 N 5.455243 3.838121 5.507742 2.827803 0.000000 6 N 5.987373 5.141113 6.077890 3.061675 1.348118 7 N 7.641773 5.254467 5.409422 4.440942 2.188837 8 N 2.555512 5.213995 7.458662 2.799588 4.384121 9 N 9.343840 12.639429 13.279063 9.057045 10.180143 10 C 7.260205 5.787330 5.977435 4.017289 2.082094 11 C 6.584117 3.950459 5.078024 3.766694 1.345159 12 C 4.072498 2.987901 5.803116 2.416293 1.449815 13 C 4.022187 2.863042 4.882981 1.405450 2.479354 14 C 2.842615 2.978205 5.882770 2.440607 3.840128 15 C 3.723271 3.831235 5.624568 2.928055 5.027435 16 C 1.734137 4.173686 7.184934 2.957887 4.272063 17 C 1.716966 6.252765 9.556592 5.014976 5.939342 18 C 2.539539 6.282231 8.832136 4.118080 5.355398 19 C 8.188733 11.525886 12.375354 8.027996 9.185239 20 C 3.984525 7.575269 9.555702 4.800777 6.068238 21 C 4.696682 8.645394 10.901415 6.118895 7.058593 22 C 6.071701 9.877423 11.715789 7.007544 7.969365 23 C 6.755380 10.156790 11.317761 6.807945 8.011041 24 C 6.293532 9.271152 10.030394 5.656835 7.155630 25 C 4.977563 7.949354 9.076216 4.519329 6.131966 26 C 5.240791 2.369273 3.620454 2.355725 2.961844 27 C 6.417433 3.621024 2.346354 2.650532 3.586604 28 C 7.575733 4.072242 1.343883 4.036207 4.584348 29 C 7.801793 3.615427 2.349590 4.946933 5.053998 30 C 6.868855 2.344345 3.607688 4.795049 4.629477 31 C 5.548998 1.353488 4.062822 3.679077 3.618731 32 H 8.065481 6.861445 6.600090 4.739162 3.123391 33 H 6.732152 3.330864 4.886764 4.254843 2.134256 34 H 4.165819 4.768316 5.749156 0.974487 3.208527 35 H 2.834386 2.249315 6.202164 3.358433 4.122749 36 H 2.452842 7.155900 10.634499 6.078690 6.864717 37 H 4.417749 8.636872 11.407300 6.614391 7.304960 38 H 6.771129 10.732050 12.757827 8.028029 8.818137 39 H 7.120633 9.729174 9.894318 5.846657 7.485745 40 H 4.918510 7.346170 8.078779 3.670821 5.633253 41 H 6.582531 4.511700 2.585917 2.263211 3.717502 42 H 8.834252 4.505995 2.589134 5.989906 6.016356 43 H 7.291719 2.556625 4.508636 5.761144 5.359467 44 H 4.094871 2.295669 6.138468 3.359538 2.079137 45 H 3.531250 3.836596 6.740432 2.705961 2.048107 46 H 4.207410 4.672495 5.544710 2.582345 5.136036 47 H 3.481082 4.401241 6.593746 3.918549 5.940804 48 H 4.619228 3.528292 4.881607 3.307203 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480067 6.441608 0.000000 9 N 9.224091 11.339207 7.628600 0.000000 10 C 1.319563 1.359513 5.767898 10.032408 0.000000 11 C 2.201658 1.320655 5.660882 11.374651 2.088854 12 C 2.435474 3.602588 3.348167 10.005500 3.474939 13 C 3.281386 4.363508 2.969825 10.016504 4.256134 14 C 4.615294 5.856735 2.477464 10.048944 5.712047 15 C 5.708681 6.852977 3.164490 10.350855 6.722457 16 C 4.747656 6.427100 1.301697 8.885677 6.006785 17 C 6.097361 8.073787 2.308074 7.753216 7.414467 18 C 5.302295 7.401663 1.381215 6.860055 6.610108 19 C 8.297686 10.464326 6.488057 1.157923 9.187836 20 C 5.691063 7.916415 2.466482 5.385898 6.925270 21 C 6.608430 8.853036 3.731772 4.830891 7.807086 22 C 7.330011 9.584258 4.877062 3.508248 8.427531 23 C 7.240780 9.463065 5.082480 2.596093 8.245845 24 C 6.413360 8.591837 4.250742 3.508570 7.413463 25 C 5.582583 7.775991 2.869324 4.832121 6.708536 26 C 3.968330 4.256366 4.434248 11.372226 4.565983 27 C 4.311156 4.309558 5.216734 11.585271 4.639809 28 C 5.375150 4.839155 6.565201 12.913996 5.453581 29 C 6.067589 5.298179 7.223701 13.977684 6.132640 30 C 5.829462 5.251086 6.683910 13.809481 6.076266 31 C 4.847125 4.747999 5.348185 12.569056 5.340860 32 H 2.099620 2.152030 6.400571 9.769215 1.080735 33 H 3.229964 2.150778 6.133737 12.302866 3.150000 34 H 3.214262 4.975281 1.978809 8.181444 4.336965 35 H 5.108551 6.101516 3.321219 10.943663 6.142902 36 H 6.973693 8.972722 3.350894 7.706276 8.279823 37 H 6.978691 9.172711 4.068945 5.637102 8.202014 38 H 8.164198 10.401748 5.836394 3.487565 9.234017 39 H 6.665020 8.738187 4.893304 3.488210 7.544285 40 H 5.159567 7.245813 2.520728 5.647924 6.255980 41 H 4.110642 4.391327 4.985258 10.809134 4.449020 42 H 7.004111 6.004908 8.298797 14.987986 6.940507 43 H 6.626237 5.929069 7.431472 14.701868 6.849643 44 H 3.264191 3.971177 4.035078 10.905953 4.128819 45 H 2.521353 4.196576 2.733557 9.136838 3.756059 46 H 5.583220 6.871260 2.968448 9.613129 6.584471 47 H 6.623732 7.853538 3.464602 10.531425 7.699703 48 H 6.029668 6.830770 4.169486 11.308910 6.893059 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339587 1.550138 0.000000 14 C 4.755008 2.547398 1.559967 0.000000 15 C 5.827192 3.914053 2.551034 1.534591 0.000000 16 C 5.435023 2.956854 2.518805 1.506661 2.483359 17 C 7.216256 4.762562 4.810657 3.914175 4.677931 18 C 6.680778 4.355673 4.268653 3.669755 4.344325 19 C 10.414440 8.933277 8.936999 8.922577 9.254954 20 C 7.408003 5.334066 5.287208 4.936574 5.475508 21 C 8.397096 6.366965 6.524215 6.143358 6.765293 22 C 9.283977 7.446859 7.594093 7.342836 7.879634 23 C 9.285127 7.636676 7.628464 7.536988 7.918439 24 C 8.402470 6.804498 6.607913 6.600017 6.859478 25 C 7.418048 5.607361 5.350922 5.237103 5.548829 26 C 3.205094 2.506559 1.523983 2.531169 3.006516 27 C 3.592634 3.568736 2.536958 3.623769 3.675459 28 C 4.221022 4.698755 3.806973 4.768907 4.683878 29 C 4.521331 5.054384 4.348103 5.121334 5.137506 30 C 4.214366 4.367902 3.843128 4.414493 4.679950 31 C 3.558722 3.090521 2.553833 3.112250 3.643572 32 H 3.132448 4.460835 5.181559 6.618662 7.568247 33 H 1.081515 2.856903 3.537590 4.810526 5.839952 34 H 4.348325 2.645117 1.931031 2.509847 3.072146 35 H 4.877061 2.762448 2.165317 1.092984 2.159909 36 H 8.138783 5.719137 5.868616 4.950110 5.679102 37 H 8.632463 6.514135 6.807174 6.304165 7.042570 38 H 10.122864 8.306536 8.554180 8.274274 8.860725 39 H 8.657412 7.269033 6.957120 7.080290 7.202161 40 H 6.864730 5.126939 4.639030 4.612783 4.771659 41 H 3.905859 3.820642 2.739645 3.875090 3.819098 42 H 5.344974 6.099400 5.431038 6.173128 6.106598 43 H 4.867593 5.044418 4.688193 5.085130 5.397144 44 H 2.736181 1.091211 2.188951 2.810635 4.234440 45 H 3.312056 1.091443 2.178593 2.765426 4.188946 46 H 6.001190 4.198177 2.769844 2.164863 1.091992 47 H 6.785702 4.710427 3.502155 2.169655 1.092017 48 H 5.788053 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715932 3.024286 2.501934 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539909 4.939347 3.765102 2.455014 2.421146 25 C 4.155699 3.758863 2.487233 3.722156 1.400442 26 C 3.861023 6.236335 5.758852 10.319762 6.777582 27 C 4.886775 7.252649 6.585547 10.596700 7.417950 28 C 6.136826 8.537850 7.935592 11.944007 8.799310 29 C 6.574814 8.974325 8.560676 12.968179 9.573899 30 C 5.854473 8.179288 7.946965 12.750453 9.092530 31 C 4.506561 6.813920 6.585655 11.490652 7.752131 32 H 6.802498 8.040107 7.144441 9.017930 7.252919 33 H 5.688167 7.593802 7.199257 11.311232 8.077999 34 H 2.489641 4.245319 3.229466 7.127382 3.830097 35 H 2.120816 4.259076 4.328706 9.803654 5.703617 36 H 3.488746 1.079877 2.209918 6.601500 2.936581 37 H 4.818105 2.734923 2.724660 4.588577 2.160808 38 H 6.861882 5.068452 4.649429 2.673531 3.405619 39 H 6.185295 5.879599 4.636444 2.673578 3.405806 40 H 3.776256 4.027367 2.685752 4.597609 2.150682 41 H 4.924989 7.180641 6.337440 9.864251 6.984468 42 H 7.639956 10.041070 9.638792 13.993278 10.647319 43 H 6.488255 8.719925 8.630996 13.624782 9.850632 44 H 3.343064 5.069805 4.941513 9.816902 6.063122 45 H 2.571582 3.923277 3.505747 8.053086 4.429445 46 H 2.756874 4.791222 4.174147 8.553950 5.068657 47 H 2.695098 4.494751 4.395870 9.426934 5.581246 48 H 3.437674 5.711754 5.399194 10.229360 6.521025 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038299 9.086723 9.048665 7.955558 6.740581 27 C 8.739245 9.657344 9.422903 8.216272 7.123866 28 C 10.121152 11.043237 10.791145 9.566178 8.494239 29 C 10.854870 11.876029 11.752677 10.586018 9.433947 30 C 10.305447 11.423985 11.461923 10.391414 9.153712 31 C 8.942474 10.082156 10.175749 9.154188 7.887195 32 H 8.052819 8.508276 8.217804 7.430302 6.913460 33 H 9.089827 10.064397 10.129109 9.234548 8.167991 34 H 5.155278 6.041796 5.873082 4.756907 3.574057 35 H 6.798183 8.069734 8.394621 7.545773 6.169703 36 H 2.924862 4.245390 5.261167 5.279944 4.283627 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327012 9.130446 8.762332 7.500625 6.509472 42 H 11.934174 12.945737 12.796272 11.610244 10.478396 43 H 11.013368 12.183961 12.307608 11.286235 10.016516 44 H 7.009674 8.170451 8.489873 7.733007 6.498157 45 H 5.364724 6.456087 6.741666 6.029232 4.846724 46 H 6.425459 7.411124 7.280417 6.125325 4.893928 47 H 6.780621 7.934268 8.075944 7.110744 5.798492 48 H 7.825715 8.926559 8.915979 7.805399 6.523568 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533749 5.463839 6.245601 7.016027 7.070964 33 H 3.044573 3.538479 3.906508 3.883787 3.429572 34 H 3.199762 3.616800 5.002698 5.884059 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287385 8.326635 9.605388 10.008479 9.166966 37 H 8.326580 9.166315 10.530271 11.147893 10.474753 38 H 10.060639 10.676270 12.062392 12.863787 12.365131 39 H 8.192216 8.270711 9.572499 10.686772 10.632444 40 H 5.931126 6.198610 7.549456 8.541110 8.353955 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990336 4.917404 4.969036 4.034868 45 H 3.457243 4.471194 5.688341 6.113748 5.417499 46 H 3.347502 3.694308 4.800457 5.516760 5.290110 47 H 4.007645 4.731056 5.656810 5.990285 5.435597 48 H 2.667871 3.178208 3.938815 4.281179 3.911136 31 32 33 34 35 31 C 0.000000 32 H 6.376804 0.000000 33 H 2.972111 4.165174 0.000000 34 H 4.434431 4.965712 4.924703 0.000000 35 H 2.796606 7.125245 4.720582 3.515371 0.000000 36 H 7.805697 8.861241 8.518297 5.285993 5.201891 37 H 9.093224 8.517758 9.254933 5.684287 6.805414 38 H 11.009699 9.276758 10.904704 7.065824 8.938835 39 H 9.467870 7.465742 9.520421 5.037459 8.088550 40 H 7.143719 6.519481 7.581046 2.783329 5.628333 41 H 3.371838 5.125073 4.127300 3.185701 4.516307 42 H 3.388287 7.774489 4.645802 6.937066 6.028438 43 H 2.134542 7.864268 3.942673 6.556791 4.534057 44 H 2.799576 5.165049 2.694577 3.631038 2.580172 45 H 4.099090 4.604298 3.798741 2.525962 3.094541 46 H 4.288563 7.319561 6.176934 2.624349 3.062927 47 H 4.442127 8.545728 6.759386 3.894327 2.514836 48 H 3.111806 7.776626 5.647030 3.725713 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304745 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479221 0.000000 41 H 8.257414 8.866762 10.172355 7.450338 5.536692 42 H 11.070690 12.230978 13.937835 11.671997 9.566234 43 H 9.655709 11.096964 13.091885 11.581524 9.261069 44 H 5.955853 7.009103 8.973045 8.261435 6.070472 45 H 4.829025 5.474485 7.277526 6.601025 4.538289 46 H 5.804410 6.861089 8.438348 6.353461 4.009286 47 H 5.388512 6.968932 8.867575 7.527507 5.133004 48 H 6.710704 8.105490 9.918274 8.070921 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552398 7.169165 6.066642 1.778082 0.000000 46 H 3.522795 6.479784 6.126905 4.755449 4.377545 47 H 4.896042 6.910787 6.020249 4.915515 4.848511 48 H 3.518273 5.183744 4.622188 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931884939 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000065 0.000011 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1636 131. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000107 -0.000002905 -0.000001288 2 9 -0.000000935 -0.000001304 -0.000000278 3 9 0.000001142 0.000002857 0.000000831 4 8 0.000000753 0.000000558 0.000000141 5 7 -0.000001548 0.000001014 0.000000699 6 7 -0.000002066 0.000001181 0.000001330 7 7 -0.000002886 0.000002266 0.000001557 8 7 0.000000408 -0.000000931 -0.000000207 9 7 0.000001282 0.000001317 0.000000182 10 6 -0.000002856 0.000002194 0.000001617 11 6 -0.000002798 0.000001304 0.000001465 12 6 -0.000001553 -0.000000665 0.000000199 13 6 -0.000000418 0.000000240 0.000000186 14 6 0.000000692 -0.000000919 -0.000000699 15 6 0.000001844 -0.000001004 -0.000000881 16 6 0.000000555 -0.000001648 -0.000000752 17 6 0.000000307 -0.000002715 -0.000001363 18 6 0.000000538 -0.000001554 -0.000000738 19 6 0.000001215 0.000000632 0.000000029 20 6 0.000000585 -0.000000871 -0.000000600 21 6 0.000000225 -0.000001653 -0.000000783 22 6 0.000000329 -0.000000768 -0.000000477 23 6 0.000000908 0.000000276 -0.000000289 24 6 0.000001332 0.000000679 -0.000000096 25 6 0.000001222 0.000000292 -0.000000155 26 6 -0.000000105 0.000000342 0.000000242 27 6 0.000000712 0.000001414 0.000000305 28 6 0.000000323 0.000001933 0.000000857 29 6 0.000000038 0.000001223 0.000000472 30 6 -0.000000286 0.000000117 0.000000014 31 6 -0.000000644 -0.000000189 0.000000086 32 1 -0.000002773 0.000002936 0.000002003 33 1 -0.000002514 0.000000861 0.000001156 34 1 0.000000489 0.000000675 0.000000101 35 1 0.000000048 -0.000001697 -0.000000729 36 1 0.000000050 -0.000003247 -0.000001419 37 1 -0.000000222 -0.000002294 -0.000000826 38 1 0.000000070 -0.000001282 -0.000000544 39 1 0.000001843 0.000001562 0.000000157 40 1 0.000001541 0.000000508 -0.000000149 41 1 0.000000869 0.000002015 0.000000616 42 1 0.000000127 0.000001514 0.000000637 43 1 -0.000000791 -0.000000459 0.000000074 44 1 -0.000001901 -0.000000874 0.000000086 45 1 -0.000001485 -0.000000487 0.000000157 46 1 0.000002236 -0.000000183 -0.000000748 47 1 0.000002256 -0.000001644 -0.000001338 48 1 0.000001950 -0.000000615 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000092 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 100 DE= 2.55D-11 DEPred=-4.04D-11 R=-6.31D-01 Trust test=-6.31D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00239 0.00264 0.00418 0.00546 Eigenvalues --- 0.00727 0.00945 0.01078 0.01529 0.01652 Eigenvalues --- 0.01763 0.01848 0.01929 0.02012 0.02104 Eigenvalues --- 0.02142 0.02151 0.02168 0.02186 0.02196 Eigenvalues --- 0.02210 0.02210 0.02229 0.02234 0.02250 Eigenvalues --- 0.02263 0.02268 0.02289 0.02387 0.02486 Eigenvalues --- 0.02572 0.02690 0.02912 0.03638 0.04541 Eigenvalues --- 0.04860 0.05098 0.05114 0.05486 0.05554 Eigenvalues --- 0.05667 0.06023 0.06750 0.06981 0.07927 Eigenvalues --- 0.08496 0.08518 0.08951 0.09415 0.12723 Eigenvalues --- 0.14085 0.15483 0.15816 0.15886 0.15954 Eigenvalues --- 0.15984 0.15987 0.15997 0.16004 0.16011 Eigenvalues --- 0.16023 0.16061 0.16269 0.17681 0.17804 Eigenvalues --- 0.19015 0.20050 0.21844 0.22025 0.22045 Eigenvalues --- 0.22765 0.22963 0.23164 0.23633 0.23761 Eigenvalues --- 0.24421 0.24523 0.24754 0.24944 0.25022 Eigenvalues --- 0.25177 0.25480 0.25910 0.26440 0.27589 Eigenvalues --- 0.29274 0.30031 0.30296 0.30988 0.32738 Eigenvalues --- 0.33347 0.34000 0.34490 0.34554 0.34612 Eigenvalues --- 0.34684 0.34966 0.35173 0.35461 0.35480 Eigenvalues --- 0.35504 0.35544 0.35566 0.35602 0.35635 Eigenvalues --- 0.35885 0.36018 0.36247 0.37450 0.38615 Eigenvalues --- 0.39008 0.39378 0.41081 0.42267 0.42561 Eigenvalues --- 0.43286 0.44480 0.45633 0.45796 0.46303 Eigenvalues --- 0.46583 0.46994 0.47206 0.47536 0.48053 Eigenvalues --- 0.49082 0.49624 0.50151 0.51833 0.52284 Eigenvalues --- 0.53432 0.54017 0.55772 0.58658 0.62138 Eigenvalues --- 0.64950 0.68200 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.51382086D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64152 0.35848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 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-3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D115 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.790211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947376 6.664816 2 9 0 -2.011678 10.803062 2.889766 3 9 0 2.350253 9.529772 -0.057537 4 8 0 1.107034 8.410688 4.442009 5 7 0 1.134226 11.170552 5.057568 6 7 0 2.182595 10.901248 5.861196 7 7 0 2.702056 12.555226 4.412903 8 7 0 -0.483032 7.355946 6.490644 9 7 0 3.712645 4.225125 12.039501 10 6 0 3.095524 11.755720 5.439669 11 6 0 1.462545 12.152713 4.199070 12 6 0 -0.086746 10.392898 5.137863 13 6 0 -0.045008 9.172791 4.182604 14 6 0 -1.330223 8.307883 4.366046 15 6 0 -1.303497 7.079295 3.446902 16 6 0 -1.463209 7.860774 5.798679 17 6 0 -2.194705 7.255904 8.035756 18 6 0 -0.875988 7.013157 7.769642 19 6 0 2.938069 4.698413 11.320601 20 6 0 0.107489 6.424506 8.696827 21 6 0 -0.142977 6.372142 10.074304 22 6 0 0.779611 5.803975 10.938436 23 6 0 1.975772 5.285877 10.427738 24 6 0 2.242407 5.340304 9.055402 25 6 0 1.310188 5.907560 8.199317 26 6 0 0.060979 9.664507 2.744026 27 6 0 1.175192 9.353313 1.965696 28 6 0 1.265683 9.842698 0.671713 29 6 0 0.286419 10.641195 0.103395 30 6 0 -0.830069 10.957699 0.870895 31 6 0 -0.920389 10.467515 2.162837 32 1 0 4.075869 11.808441 5.891476 33 1 0 0.775082 12.536827 3.457769 34 1 0 0.974043 7.975499 5.303722 35 1 0 -2.195509 8.928136 4.118697 36 1 0 -2.751224 7.051376 8.938303 37 1 0 -1.057064 6.792739 10.479329 38 1 0 0.584417 5.766566 12.004075 39 1 0 3.171405 4.937530 8.667980 40 1 0 1.505831 5.947214 7.134052 41 1 0 1.965563 8.736560 2.373470 42 1 0 0.399754 11.002877 -0.911426 43 1 0 -1.629392 11.578486 0.483751 44 1 0 -0.934971 11.038169 4.903595 45 1 0 -0.171375 10.052849 6.171523 46 1 0 -0.415530 6.478922 3.655501 47 1 0 -2.191330 6.465059 3.611128 48 1 0 -1.283038 7.385926 2.398728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828153 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660596 4.226024 4.800402 0.000000 5 N 5.455257 3.838115 5.507738 2.827809 0.000000 6 N 5.987394 5.141105 6.077866 3.061668 1.348118 7 N 7.641786 5.254457 5.409433 4.440962 2.188837 8 N 2.555512 5.213990 7.458666 2.799589 4.384114 9 N 9.343841 12.639414 13.279070 9.057042 10.180108 10 C 7.260224 5.787320 5.977419 4.017295 2.082093 11 C 6.584124 3.950450 5.078046 3.766717 1.345158 12 C 4.072508 2.987899 5.803114 2.416295 1.449815 13 C 4.022191 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882771 2.440607 3.840129 15 C 3.723261 3.831235 5.624573 2.928055 5.027437 16 C 1.734138 4.173685 7.184936 2.957889 4.272065 17 C 1.716966 6.252763 9.556595 5.014980 5.939348 18 C 2.539539 6.282226 8.832141 4.118083 5.355394 19 C 8.188734 11.525872 12.375362 8.027994 9.185207 20 C 3.984525 7.575261 9.555707 4.800779 6.068224 21 C 4.696682 8.645385 10.901423 6.118900 7.058586 22 C 6.071701 9.877412 11.715797 7.007547 7.969349 23 C 6.755382 10.156777 11.317768 6.807943 8.011013 24 C 6.293534 9.271140 10.030400 5.656829 7.155595 25 C 4.977566 7.949344 9.076221 4.519323 6.131936 26 C 5.240793 2.369273 3.620454 2.355725 2.961842 27 C 6.417435 3.621024 2.346354 2.650531 3.586602 28 C 7.575734 4.072242 1.343883 4.036206 4.584343 29 C 7.801794 3.615427 2.349589 4.946933 5.053991 30 C 6.868857 2.344345 3.607687 4.795049 4.629470 31 C 5.549000 1.353487 4.062822 3.679078 3.618725 32 H 8.065503 6.861435 6.600063 4.739163 3.123391 33 H 6.732153 3.330856 4.886811 4.254873 2.134255 34 H 4.165827 4.768315 5.749158 0.974487 3.208523 35 H 2.834385 2.249314 6.202165 3.358433 4.122747 36 H 2.452841 7.155898 10.634502 6.078695 6.864724 37 H 4.417748 8.636865 11.407309 6.614401 7.304964 38 H 6.771129 10.732038 12.757836 8.028035 8.818124 39 H 7.120635 9.729161 9.894322 5.846647 7.485703 40 H 4.918514 7.346162 8.078782 3.670808 5.633217 41 H 6.582533 4.511701 2.585917 2.263210 3.717502 42 H 8.834253 4.505995 2.589134 5.989905 6.016349 43 H 7.291720 2.556625 4.508636 5.761144 5.359458 44 H 4.094879 2.295666 6.138467 3.359539 2.079136 45 H 3.531266 3.836596 6.740430 2.705964 2.048108 46 H 4.207401 4.672497 5.544718 2.582347 5.136042 47 H 3.481068 4.401239 6.593750 3.918550 5.940806 48 H 4.619220 3.528293 4.881610 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480060 6.441608 0.000000 9 N 9.224051 11.339174 7.628601 0.000000 10 C 1.319563 1.359513 5.767896 10.032372 0.000000 11 C 2.201658 1.320655 5.660879 11.374619 2.088853 12 C 2.435474 3.602588 3.348155 10.005468 3.474940 13 C 3.281379 4.363515 2.969822 10.016495 4.256133 14 C 4.615291 5.856740 2.477466 10.048947 5.712047 15 C 5.708676 6.852988 3.164501 10.350881 6.722459 16 C 4.747660 6.427106 1.301697 8.885678 6.006790 17 C 6.097377 8.073794 2.308074 7.753217 7.414482 18 C 5.302297 7.401664 1.381215 6.860056 6.610113 19 C 8.297651 10.464297 6.488058 1.157923 9.187804 20 C 5.691053 7.916408 2.466482 5.385898 6.925263 21 C 6.608432 8.853034 3.731773 4.830890 7.807090 22 C 7.330002 9.584247 4.877062 3.508247 8.427525 23 C 7.240751 9.463042 5.082481 2.596093 8.245820 24 C 6.413316 8.591809 4.250743 3.508571 7.413427 25 C 5.582546 7.775969 2.869325 4.832122 6.708507 26 C 3.968316 4.256371 4.434247 11.372220 4.565974 27 C 4.311135 4.309569 5.216736 11.585272 4.639798 28 C 5.375127 4.839161 6.565204 12.913998 5.453565 29 C 6.067568 5.298176 7.223702 13.977682 6.132622 30 C 5.829445 5.251078 6.683909 13.809473 6.076249 31 C 4.847112 4.747994 5.348183 12.569046 5.340848 32 H 2.099620 2.152030 6.400570 9.769177 1.080735 33 H 3.229965 2.150778 6.133736 12.302836 3.150000 34 H 3.214247 4.975288 1.978813 8.181440 4.336961 35 H 5.108548 6.101515 3.321218 10.943661 6.142900 36 H 6.973712 8.972729 3.350893 7.706278 8.279840 37 H 6.978710 9.172719 4.068946 5.637101 8.202033 38 H 8.164196 10.401740 5.836394 3.487564 9.234016 39 H 6.664962 8.738150 4.893305 3.488211 7.544234 40 H 5.159517 7.245787 2.520729 5.647924 6.255941 41 H 4.110621 4.391346 4.985262 10.809139 4.449012 42 H 7.004089 6.004903 8.298799 14.987985 6.940486 43 H 6.626221 5.929055 7.431470 14.701858 6.849625 44 H 3.264194 3.971171 4.035064 10.905918 4.128818 45 H 2.521360 4.196575 2.733543 9.136801 3.756062 46 H 5.583217 6.871279 2.968461 9.613162 6.584478 47 H 6.623729 7.853547 3.464617 10.531462 7.699706 48 H 6.029659 6.830779 4.169495 11.308935 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914052 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518805 1.506662 2.483360 17 C 7.216257 4.762564 4.810659 3.914175 4.677930 18 C 6.680775 4.355665 4.268652 3.669757 4.344333 19 C 10.414411 8.933248 8.936991 8.922580 9.254978 20 C 7.407991 5.334049 5.287204 4.936576 5.475522 21 C 8.397087 6.366953 6.524214 6.143359 6.765304 22 C 9.283961 7.446841 7.594089 7.342838 7.879649 23 C 9.285103 7.636650 7.628457 7.536991 7.918462 24 C 8.402444 6.804467 6.607903 6.600021 6.859505 25 C 7.418027 5.607333 5.350913 5.237107 5.548853 26 C 3.205106 2.506558 1.523983 2.531170 3.006518 27 C 3.592655 3.568735 2.536958 3.623770 3.675463 28 C 4.221039 4.698753 3.806972 4.768907 4.683882 29 C 4.521339 5.054382 4.348103 5.121335 5.137509 30 C 4.214366 4.367900 3.843128 4.414494 4.679953 31 C 3.558723 3.090519 2.553833 3.112250 3.643574 32 H 3.132447 4.460836 5.181556 6.618662 7.568246 33 H 1.081515 2.856903 3.537608 4.810535 5.839972 34 H 4.348333 2.645109 1.931030 2.509852 3.072158 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138784 5.719139 5.868618 4.950110 5.679100 37 H 8.632462 6.514132 6.807177 6.304166 7.042576 38 H 10.122849 8.306520 8.554177 8.274275 8.860739 39 H 8.657379 7.268997 6.957107 7.080295 7.202192 40 H 6.864707 5.126907 4.639018 4.612789 4.771688 41 H 3.905886 3.820641 2.739645 3.875091 3.819102 42 H 5.344981 6.099398 5.431038 6.173129 6.106602 43 H 4.867587 5.044416 4.688193 5.085131 5.397146 44 H 2.736173 1.091211 2.188949 2.810631 4.234437 45 H 3.312052 1.091443 2.178594 2.765427 4.188948 46 H 6.001211 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474248 4.227975 0.000000 21 C 4.715932 3.024286 2.501934 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789806 24 C 5.539910 4.939349 3.765103 2.455015 2.421146 25 C 4.155700 3.758865 2.487234 3.722156 1.400442 26 C 3.861023 6.236336 5.758852 10.319756 6.777581 27 C 4.886777 7.252652 6.585549 10.596701 7.417952 28 C 6.136827 8.537852 7.935594 11.944009 8.799312 29 C 6.574815 8.974326 8.560677 12.968177 9.573899 30 C 5.854473 8.179288 7.946964 12.750446 9.092527 31 C 4.506561 6.813920 6.585653 11.490643 7.752127 32 H 6.802504 8.040126 7.144449 9.017898 7.252916 33 H 5.688170 7.593797 7.199251 11.311206 8.077987 34 H 2.489647 4.245326 3.229471 7.127379 3.830098 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601502 2.936582 37 H 4.818105 2.734922 2.724660 4.588576 2.160809 38 H 6.861882 5.068452 4.649429 2.673530 3.405619 39 H 6.185296 5.879601 4.636445 2.673578 3.405806 40 H 3.776259 4.027370 2.685753 4.597608 2.150682 41 H 4.924991 7.180645 6.337444 9.864256 6.984473 42 H 7.639958 10.041071 9.638793 13.993277 10.647320 43 H 6.488255 8.719924 8.630994 13.624772 9.850628 44 H 3.343060 5.069803 4.941501 9.816869 6.063103 45 H 2.571583 3.923281 3.505738 8.053051 4.429424 46 H 2.756874 4.791221 4.174157 8.553981 5.068675 47 H 2.695099 4.494750 4.395882 9.426969 5.581267 48 H 3.437675 5.711754 5.399201 10.229384 6.521038 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038298 9.086721 9.048661 7.955553 6.740576 27 C 8.739249 9.657347 9.422904 8.216272 7.123866 28 C 10.121156 11.043240 10.791147 9.566179 8.494240 29 C 10.854871 11.876029 11.752676 10.586017 9.433947 30 C 10.305444 11.423980 11.461917 10.391409 9.153708 31 C 8.942470 10.082150 10.175741 9.154181 7.887189 32 H 8.052829 8.508275 8.217780 7.430263 6.913430 33 H 9.089814 10.064378 10.129087 9.234527 8.167974 34 H 5.155283 6.041798 5.873080 4.756901 3.574050 35 H 6.798179 8.069731 8.394619 7.545773 6.169704 36 H 2.924860 4.245390 5.261168 5.279946 4.283630 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130453 8.762337 7.500627 6.509474 42 H 11.934175 12.945738 12.796272 11.610244 10.478396 43 H 11.013363 12.183953 12.307600 11.286228 10.016511 44 H 7.009658 8.170428 8.489844 7.732975 6.498129 45 H 5.364710 6.456065 6.741634 6.029194 4.846690 46 H 6.425474 7.411144 7.280445 6.125358 4.893958 47 H 6.780636 7.934290 8.075976 7.110782 5.798526 48 H 7.825725 8.926573 8.916000 7.805424 6.523590 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533736 5.463821 6.245576 7.016001 7.070942 33 H 3.044601 3.538522 3.906550 3.883817 3.429588 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287386 8.326638 9.605390 10.008480 9.166966 37 H 8.326583 9.166322 10.530277 11.147895 10.474751 38 H 10.060638 10.676274 12.062396 12.863786 12.365125 39 H 8.192209 8.270708 9.572499 10.686770 10.632439 40 H 5.931120 6.198607 7.549456 8.541110 8.353952 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969034 4.034866 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347506 3.694314 4.800464 5.516766 5.290115 47 H 4.007646 4.731059 5.656813 5.990287 5.435597 48 H 2.667872 3.178210 3.938817 4.281183 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376788 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965705 4.924717 0.000000 35 H 2.796606 7.125243 4.720582 3.515375 0.000000 36 H 7.805696 8.861265 8.518289 5.286000 5.201888 37 H 9.093222 8.517785 9.254924 5.684297 6.805410 38 H 11.009692 9.276764 10.904684 7.065828 8.938830 39 H 9.467861 7.465684 9.520398 5.037448 8.088551 40 H 7.143713 6.519437 7.581032 2.783316 5.628336 41 H 3.371838 5.125057 4.127345 3.185702 4.516308 42 H 3.388287 7.774461 4.645831 6.937067 6.028440 43 H 2.134542 7.864247 3.942677 6.556791 4.534058 44 H 2.799573 5.165050 2.694563 3.631031 2.580167 45 H 4.099089 4.604303 3.798735 2.525954 3.094542 46 H 4.288566 7.319564 6.176963 2.624364 3.062927 47 H 4.442127 8.545730 6.759400 3.894340 2.514834 48 H 3.111808 7.776620 5.647053 3.725722 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709161 2.464213 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866773 10.172363 7.450338 5.536690 42 H 11.070690 12.230981 13.937834 11.671997 9.566235 43 H 9.655707 11.096959 13.091876 11.581517 9.261066 44 H 5.955851 7.009094 8.973024 8.261399 6.070443 45 H 4.829030 5.474482 7.277507 6.600982 4.538251 46 H 5.804409 6.861098 8.438367 6.353498 4.009322 47 H 5.388510 6.968939 8.867594 7.527550 5.133045 48 H 6.710703 8.105495 9.918287 8.070950 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966339 4.506571 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522803 6.479791 6.126909 4.755448 4.377548 47 H 4.896046 6.910789 6.020249 4.915510 4.848513 48 H 3.518275 5.183748 4.622191 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933490492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000024 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2185. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3098 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2039 996. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000043 -0.000002958 -0.000001228 2 9 -0.000001058 -0.000001276 -0.000000294 3 9 0.000001065 0.000002906 0.000000906 4 8 0.000000337 0.000000956 0.000000272 5 7 -0.000002067 0.000000617 0.000000940 6 7 -0.000002259 0.000001747 0.000001335 7 7 -0.000002828 0.000002301 0.000001718 8 7 0.000000598 -0.000000839 -0.000000697 9 7 0.000001274 0.000001235 0.000000136 10 6 -0.000002538 0.000002016 0.000001576 11 6 -0.000002576 0.000001071 0.000001135 12 6 -0.000001313 -0.000000140 0.000000273 13 6 -0.000000053 -0.000000131 -0.000000096 14 6 0.000000464 -0.000001115 -0.000000597 15 6 0.000001866 -0.000000900 -0.000000951 16 6 0.000000555 -0.000001512 -0.000000692 17 6 0.000000122 -0.000002660 -0.000001111 18 6 0.000000475 -0.000001469 -0.000000813 19 6 0.000001313 0.000000657 0.000000148 20 6 0.000000616 -0.000000959 -0.000000528 21 6 0.000000200 -0.000001399 -0.000000610 22 6 0.000000242 -0.000000850 -0.000000403 23 6 0.000000844 0.000000258 -0.000000191 24 6 0.000001419 0.000000729 -0.000000315 25 6 0.000001204 0.000000129 -0.000000322 26 6 0.000000026 0.000000418 0.000000117 27 6 0.000000276 0.000001557 0.000000665 28 6 0.000000635 0.000001829 0.000000572 29 6 0.000000035 0.000001197 0.000000486 30 6 -0.000000565 0.000000123 0.000000238 31 6 -0.000000184 -0.000000409 0.000000015 32 1 -0.000002817 0.000002959 0.000002041 33 1 -0.000002605 0.000000816 0.000001066 34 1 0.000000523 0.000000520 0.000000065 35 1 0.000000156 -0.000001804 -0.000000725 36 1 0.000000004 -0.000003321 -0.000001362 37 1 -0.000000278 -0.000002272 -0.000000868 38 1 0.000000044 -0.000001285 -0.000000546 39 1 0.000001856 0.000001540 0.000000130 40 1 0.000001526 0.000000562 -0.000000181 41 1 0.000000886 0.000002037 0.000000579 42 1 0.000000136 0.000001525 0.000000549 43 1 -0.000000811 -0.000000452 0.000000013 44 1 -0.000001813 -0.000000930 0.000000220 45 1 -0.000001498 -0.000000586 0.000000145 46 1 0.000002255 -0.000000191 -0.000000719 47 1 0.000002320 -0.000001623 -0.000001321 48 1 0.000001946 -0.000000623 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000062 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 101 DE= -4.46D-11 DEPred=-2.79D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 Eigenvalues --- 0.00132 0.00237 0.00312 0.00341 0.00484 Eigenvalues --- 0.00721 0.00895 0.01048 0.01429 0.01645 Eigenvalues --- 0.01761 0.01787 0.01898 0.02000 0.02102 Eigenvalues --- 0.02145 0.02152 0.02169 0.02189 0.02194 Eigenvalues --- 0.02206 0.02210 0.02225 0.02234 0.02247 Eigenvalues --- 0.02261 0.02267 0.02289 0.02373 0.02479 Eigenvalues --- 0.02509 0.02737 0.02872 0.03611 0.04538 Eigenvalues --- 0.04856 0.05035 0.05073 0.05497 0.05563 Eigenvalues --- 0.05664 0.06010 0.06739 0.06899 0.07935 Eigenvalues --- 0.08410 0.08534 0.08946 0.09435 0.12813 Eigenvalues --- 0.14042 0.15522 0.15799 0.15886 0.15950 Eigenvalues --- 0.15979 0.15987 0.15999 0.16003 0.16011 Eigenvalues --- 0.16018 0.16053 0.16305 0.17667 0.17929 Eigenvalues --- 0.19111 0.19987 0.21819 0.21996 0.22064 Eigenvalues --- 0.22809 0.22954 0.23128 0.23634 0.23804 Eigenvalues --- 0.24390 0.24536 0.24738 0.24961 0.25006 Eigenvalues --- 0.25167 0.25505 0.25922 0.26432 0.27583 Eigenvalues --- 0.29217 0.30098 0.30321 0.30998 0.32703 Eigenvalues --- 0.33367 0.34010 0.34424 0.34558 0.34600 Eigenvalues --- 0.34681 0.34916 0.35120 0.35440 0.35478 Eigenvalues --- 0.35504 0.35545 0.35560 0.35586 0.35642 Eigenvalues --- 0.35863 0.36003 0.36264 0.37064 0.38482 Eigenvalues --- 0.38829 0.39304 0.41108 0.42316 0.42561 Eigenvalues --- 0.43366 0.44532 0.45595 0.45794 0.46314 Eigenvalues --- 0.46528 0.47009 0.47208 0.47521 0.48053 Eigenvalues --- 0.49230 0.49622 0.50119 0.51750 0.52141 Eigenvalues --- 0.53423 0.54057 0.55865 0.58820 0.62473 Eigenvalues --- 0.64899 0.68036 1.29773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.22778988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58570 0.41430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11150 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.964097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947374 6.664815 2 9 0 -2.011683 10.803059 2.889760 3 9 0 2.350258 9.529776 -0.057532 4 8 0 1.107033 8.410696 4.442013 5 7 0 1.134217 11.170555 5.057576 6 7 0 2.182577 10.901256 5.861218 7 7 0 2.702060 12.555218 4.412913 8 7 0 -0.483031 7.355946 6.490642 9 7 0 3.712649 4.225124 12.039494 10 6 0 3.095514 11.755719 5.439690 11 6 0 1.462549 12.152707 4.199072 12 6 0 -0.086755 10.392903 5.137863 13 6 0 -0.045011 9.172794 4.182604 14 6 0 -1.330223 8.307881 4.366044 15 6 0 -1.303489 7.079293 3.446900 16 6 0 -1.463209 7.860774 5.798677 17 6 0 -2.194704 7.255903 8.035755 18 6 0 -0.875986 7.013157 7.769640 19 6 0 2.938072 4.698411 11.320595 20 6 0 0.107490 6.424507 8.696824 21 6 0 -0.142962 6.372168 10.074305 22 6 0 0.779626 5.804000 10.938436 23 6 0 1.975774 5.285877 10.427733 24 6 0 2.242396 5.340278 9.055393 25 6 0 1.310177 5.907534 8.199309 26 6 0 0.060977 9.664509 2.744026 27 6 0 1.175192 9.353317 1.965699 28 6 0 1.265685 9.842700 0.671715 29 6 0 0.286420 10.641194 0.103394 30 6 0 -0.830070 10.957696 0.870892 31 6 0 -0.920392 10.467514 2.162834 32 1 0 4.075855 11.808440 5.891508 33 1 0 0.775095 12.536817 3.457761 34 1 0 0.974041 7.975504 5.303724 35 1 0 -2.195511 8.928130 4.118693 36 1 0 -2.751221 7.051373 8.938301 37 1 0 -1.057038 6.792787 10.479332 38 1 0 0.584444 5.766612 12.004077 39 1 0 3.171384 4.937484 8.667967 40 1 0 1.505808 5.947170 7.134041 41 1 0 1.965565 8.736567 2.373475 42 1 0 0.399756 11.002876 -0.911427 43 1 0 -1.629394 11.578481 0.483745 44 1 0 -0.934978 11.038174 4.903589 45 1 0 -0.171391 10.052853 6.171522 46 1 0 -0.415520 6.478925 3.655502 47 1 0 -2.191319 6.465053 3.611126 48 1 0 -1.283030 7.385924 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828155 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660594 4.226024 4.800401 0.000000 5 N 5.455251 3.838121 5.507743 2.827804 0.000000 6 N 5.987380 5.141111 6.077884 3.061670 1.348118 7 N 7.641781 5.254468 5.409430 4.440947 2.188837 8 N 2.555513 5.213992 7.458662 2.799586 4.384109 9 N 9.343841 12.639416 13.279061 9.057039 10.180103 10 C 7.260213 5.787329 5.977431 4.017286 2.082093 11 C 6.584124 3.950460 5.078038 3.766703 1.345158 12 C 4.072505 2.987900 5.803115 2.416295 1.449815 13 C 4.022190 2.863042 4.882981 1.405451 2.479355 14 C 2.842614 2.978206 5.882770 2.440607 3.840129 15 C 3.723264 3.831237 5.624570 2.928055 5.027437 16 C 1.734138 4.173687 7.184934 2.957887 4.272061 17 C 1.716966 6.252765 9.556592 5.014977 5.939341 18 C 2.539539 6.282228 8.832137 4.118080 5.355387 19 C 8.188733 11.525874 12.375354 8.027991 9.185203 20 C 3.984525 7.575262 9.555702 4.800775 6.068218 21 C 4.696682 8.645380 10.901410 6.118888 7.058560 22 C 6.071702 9.877408 11.715784 7.007536 7.969327 23 C 6.755381 10.156779 11.317760 6.807940 8.011008 24 C 6.293532 9.271149 10.030400 5.656836 7.155609 25 C 4.977563 7.949354 9.076223 4.519331 6.131952 26 C 5.240793 2.369273 3.620454 2.355725 2.961846 27 C 6.417434 3.621024 2.346354 2.650531 3.586605 28 C 7.575734 4.072242 1.343883 4.036205 4.584349 29 C 7.801795 3.615427 2.349590 4.946933 5.053998 30 C 6.868858 2.344345 3.607688 4.795048 4.629477 31 C 5.549001 1.353488 4.062822 3.679077 3.618731 32 H 8.065488 6.861444 6.600081 4.739156 3.123391 33 H 6.732158 3.330867 4.886790 4.254857 2.134255 34 H 4.165824 4.768316 5.749156 0.974487 3.208520 35 H 2.834386 2.249317 6.202164 3.358433 4.122749 36 H 2.452842 7.155901 10.634500 6.078692 6.864716 37 H 4.417750 8.636853 11.407290 6.614382 7.304922 38 H 6.771130 10.732029 12.757818 8.028019 8.818092 39 H 7.120633 9.729174 9.894329 5.846660 7.485730 40 H 4.918510 7.346178 8.078792 3.670831 5.633253 41 H 6.582531 4.511700 2.585917 2.263209 3.717504 42 H 8.834253 4.505995 2.589134 5.989905 6.016357 43 H 7.291722 2.556625 4.508636 5.761144 5.359466 44 H 4.094882 2.295666 6.138465 3.359539 2.079136 45 H 3.531257 3.836593 6.740432 2.705965 2.048108 46 H 4.207403 4.672497 5.544713 2.582346 5.136039 47 H 3.481072 4.401242 6.593747 3.918550 5.940805 48 H 4.619222 3.528294 4.881608 3.307202 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480052 6.441598 0.000000 9 N 9.224042 11.339157 7.628600 0.000000 10 C 1.319563 1.359513 5.767884 10.032354 0.000000 11 C 2.201658 1.320655 5.660873 11.374609 2.088854 12 C 2.435474 3.602588 3.348157 10.005472 3.474939 13 C 3.281382 4.363510 2.969821 10.016494 4.256132 14 C 4.615290 5.856737 2.477465 10.048946 5.712045 15 C 5.708677 6.852982 3.164498 10.350874 6.722455 16 C 4.747652 6.427099 1.301697 8.885677 6.006781 17 C 6.097360 8.073785 2.308074 7.753217 7.414465 18 C 5.302282 7.401652 1.381215 6.860055 6.610096 19 C 8.297641 10.464281 6.488057 1.157923 9.187786 20 C 5.691039 7.916394 2.466482 5.385898 6.925245 21 C 6.608393 8.852999 3.731770 4.830891 7.807047 22 C 7.329968 9.584213 4.877060 3.508248 8.427484 23 C 7.240740 9.463026 5.082480 2.596094 8.245802 24 C 6.413331 8.591814 4.250744 3.508571 7.413434 25 C 5.582563 7.775977 2.869327 4.832121 6.708516 26 C 3.968326 4.256371 4.434246 11.372217 4.565980 27 C 4.311149 4.309565 5.216733 11.585266 4.639805 28 C 5.375144 4.839162 6.565201 12.913992 5.453577 29 C 6.067584 5.298184 7.223700 13.977678 6.132636 30 C 5.829459 5.251089 6.683908 13.809471 6.076263 31 C 4.847122 4.748001 5.348182 12.569045 5.340858 32 H 2.099620 2.152030 6.400555 9.769152 1.080735 33 H 3.229964 2.150778 6.133732 12.302829 3.150000 34 H 3.214247 4.975276 1.978809 8.181438 4.336953 35 H 5.108549 6.101518 3.321218 10.943661 6.142901 36 H 6.973694 8.972720 3.350894 7.706276 8.279823 37 H 6.978653 9.172669 4.068941 5.637102 8.201973 38 H 8.164149 10.401694 5.836391 3.487565 9.233962 39 H 6.664995 8.738170 4.893307 3.488211 7.544260 40 H 5.159560 7.245816 2.520733 5.647925 6.255975 41 H 4.110635 4.391335 4.985258 10.809132 4.449015 42 H 7.004106 6.004912 8.298797 14.987980 6.940503 43 H 6.626234 5.929070 7.431470 14.701857 6.849640 44 H 3.264192 3.971175 4.035070 10.905926 4.128819 45 H 2.521357 4.196576 2.733545 9.136810 3.756061 46 H 5.583216 6.871267 2.968458 9.613153 6.584470 47 H 6.623728 7.853542 3.464613 10.531453 7.699701 48 H 6.029663 6.830775 4.169492 11.308928 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339593 1.550138 0.000000 14 C 4.755012 2.547398 1.559967 0.000000 15 C 5.827200 3.914053 2.551035 1.534591 0.000000 16 C 5.435024 2.956853 2.518804 1.506661 2.483360 17 C 7.216253 4.762562 4.810657 3.914175 4.677931 18 C 6.680768 4.355665 4.268651 3.669756 4.344331 19 C 10.414402 8.933252 8.936990 8.922578 9.254972 20 C 7.407984 5.334051 5.287203 4.936575 5.475518 21 C 8.397062 6.366940 6.524204 6.143356 6.765304 22 C 9.283937 7.446831 7.594081 7.342835 7.879648 23 C 9.285094 7.636653 7.628456 7.536990 7.918455 24 C 8.402452 6.804484 6.607911 6.600021 6.859494 25 C 7.418038 5.607353 5.350923 5.237108 5.548843 26 C 3.205103 2.506559 1.523983 2.531169 3.006517 27 C 3.592647 3.568736 2.536958 3.623769 3.675460 28 C 4.221035 4.698754 3.806972 4.768907 4.683880 29 C 4.521341 5.054383 4.348103 5.121334 5.137508 30 C 4.214373 4.367900 3.843128 4.414494 4.679953 31 C 3.558728 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181555 6.618658 7.568242 33 H 1.081515 2.856903 3.537601 4.810534 5.839966 34 H 4.348324 2.645112 1.931031 2.509851 3.072154 35 H 4.877064 2.762448 2.165317 1.092984 2.159909 36 H 8.138781 5.719138 5.868616 4.950110 5.679101 37 H 8.632422 6.514106 6.807159 6.304160 7.042579 38 H 10.122815 8.306502 8.554165 8.274271 8.860739 39 H 8.657401 7.269024 6.957121 7.080296 7.202179 40 H 6.864736 5.126941 4.639038 4.612791 4.771673 41 H 3.905873 3.820642 2.739645 3.875089 3.819098 42 H 5.344983 6.099399 5.431038 6.173129 6.106600 43 H 4.867597 5.044417 4.688193 5.085132 5.397147 44 H 2.736177 1.091211 2.188950 2.810636 4.234440 45 H 3.312054 1.091443 2.178593 2.765425 4.188947 46 H 6.001201 4.198179 2.769846 2.164863 1.091992 47 H 6.785708 4.710427 3.502155 2.169655 1.092017 48 H 5.788063 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455015 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236335 5.758850 10.319754 6.777579 27 C 4.886775 7.252649 6.585546 10.596696 7.417948 28 C 6.136826 8.537850 7.935591 11.944004 8.799308 29 C 6.574814 8.974325 8.560675 12.968173 9.573897 30 C 5.854473 8.179288 7.946963 12.750445 9.092526 31 C 4.506561 6.813920 6.585653 11.490642 7.752126 32 H 6.802494 8.040106 7.144428 9.017874 7.252893 33 H 5.688169 7.593799 7.199249 11.311199 8.077983 34 H 2.489644 4.245322 3.229466 7.127376 3.830095 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734928 2.724660 4.588577 2.160808 38 H 6.861880 5.068455 4.649429 2.673531 3.405619 39 H 6.185298 5.879597 4.636444 2.673578 3.405806 40 H 3.776261 4.027364 2.685751 4.597609 2.150682 41 H 4.924988 7.180641 6.337440 9.864249 6.984468 42 H 7.639957 10.041070 9.638791 13.993273 10.647317 43 H 6.488255 8.719925 8.630994 13.624772 9.850628 44 H 3.343065 5.069807 4.941506 9.816877 6.063109 45 H 2.571579 3.923276 3.505736 8.053059 4.429427 46 H 2.756875 4.791221 4.174154 8.553973 5.068671 47 H 2.695099 4.494751 4.395879 9.426960 5.581262 48 H 3.437675 5.711754 5.399199 10.229377 6.521035 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038288 9.086712 9.048658 7.955558 6.740583 27 C 8.739237 9.657336 9.422899 8.216275 7.123871 28 C 10.121144 11.043229 10.791142 9.566181 8.494244 29 C 10.854861 11.876019 11.752673 10.586021 9.433952 30 C 10.305435 11.423973 11.461916 10.391415 9.153715 31 C 8.942461 10.082143 10.175741 9.154187 7.887197 32 H 8.052779 8.508226 8.217756 7.430267 6.913437 33 H 9.089795 10.064360 10.129080 9.234535 8.167985 34 H 5.155271 6.041788 5.873077 4.756907 3.574059 35 H 6.798177 8.069729 8.394618 7.545774 6.169706 36 H 2.924865 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327006 9.130441 8.762330 7.500629 6.509477 42 H 11.934165 12.945728 12.796268 11.610247 10.478401 43 H 11.013356 12.183947 12.307599 11.286234 10.016518 44 H 7.009650 8.170423 8.489851 7.732994 6.498150 45 H 5.364696 6.456056 6.741641 6.029216 4.846714 46 H 6.425474 7.411142 7.280437 6.125345 4.893945 47 H 6.780639 7.934291 8.075967 7.110766 5.798510 48 H 7.825724 8.926571 8.915994 7.805415 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533744 5.463831 6.245592 7.016020 7.070959 33 H 3.044591 3.538503 3.906533 3.883808 3.429588 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287385 8.326635 9.605388 10.008480 9.166967 37 H 8.326566 9.166303 10.530259 11.147879 10.474736 38 H 10.060624 10.676258 12.062380 12.863772 12.365113 39 H 8.192220 8.270718 9.572507 10.686779 10.632450 40 H 5.931136 6.198622 7.549468 8.541122 8.353966 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990334 4.917401 4.969032 4.034865 45 H 3.457243 4.471195 5.688341 6.113747 5.417498 46 H 3.347504 3.694311 4.800460 5.516763 5.290113 47 H 4.007645 4.731057 5.656811 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281181 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376800 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434431 4.965697 4.924707 0.000000 35 H 2.796608 7.125243 4.720588 3.515374 0.000000 36 H 7.805697 8.861242 8.518293 5.285995 5.201890 37 H 9.093207 8.517717 9.254893 5.684278 6.805405 38 H 11.009681 9.276699 10.904657 7.065814 8.938827 39 H 9.467873 7.465711 9.520416 5.037462 8.088555 40 H 7.143728 6.519472 7.581057 2.783339 5.628340 41 H 3.371838 5.125064 4.127323 3.185701 4.516307 42 H 3.388287 7.774482 4.645822 6.937066 6.028440 43 H 2.134542 7.864264 3.942683 6.556791 4.534059 44 H 2.799572 5.165050 2.694568 3.631034 2.580172 45 H 4.099088 4.604301 3.798737 2.525959 3.094539 46 H 4.288566 7.319556 6.176951 2.624359 3.062927 47 H 4.442128 8.545724 6.759397 3.894336 2.514834 48 H 3.111808 7.776620 5.647047 3.725719 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304755 0.000000 38 H 4.709167 2.464214 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257414 8.866753 10.172346 7.450346 5.536705 42 H 11.070690 12.230964 13.937820 11.672005 9.566247 43 H 9.655709 11.096946 13.091866 11.581529 9.261079 44 H 5.955856 7.009073 8.973012 8.261427 6.070476 45 H 4.829025 5.474452 7.277490 6.601014 4.538290 46 H 5.804409 6.861101 8.438366 6.353482 4.009302 47 H 5.388511 6.968949 8.867599 7.527529 5.133019 48 H 6.710704 8.105496 9.918286 8.070938 5.680743 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966337 4.506569 0.000000 45 H 4.552400 7.169164 6.066640 1.778082 0.000000 46 H 3.522798 6.479788 6.126908 4.755451 4.377547 47 H 4.896043 6.910788 6.020250 4.915515 4.848510 48 H 3.518273 5.183747 4.622192 4.442343 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722501 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936247045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000013 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2284 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 16. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2069 701. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000038 -0.000002934 -0.000001220 2 9 -0.000000939 -0.000001352 -0.000000271 3 9 0.000001062 0.000002898 0.000000888 4 8 0.000000604 0.000000812 0.000000136 5 7 -0.000002038 0.000001067 0.000000952 6 7 -0.000001885 0.000000980 0.000000959 7 7 -0.000002974 0.000002159 0.000001756 8 7 0.000000507 -0.000000894 -0.000000398 9 7 0.000001241 0.000001265 0.000000131 10 6 -0.000002764 0.000002502 0.000001759 11 6 -0.000002489 0.000001043 0.000001163 12 6 -0.000001487 -0.000000367 0.000000301 13 6 -0.000000221 0.000000050 0.000000112 14 6 0.000000667 -0.000001030 -0.000000635 15 6 0.000001791 -0.000000874 -0.000000850 16 6 0.000000435 -0.000001663 -0.000000799 17 6 0.000000211 -0.000002673 -0.000001201 18 6 0.000000471 -0.000001573 -0.000000660 19 6 0.000001197 0.000000742 0.000000038 20 6 0.000000619 -0.000000891 -0.000000606 21 6 0.000000197 -0.000001508 -0.000000754 22 6 0.000000321 -0.000000857 -0.000000503 23 6 0.000000999 0.000000182 -0.000000248 24 6 0.000001356 0.000000744 -0.000000039 25 6 0.000001166 0.000000244 -0.000000214 26 6 -0.000000015 0.000000406 0.000000205 27 6 0.000000696 0.000001423 0.000000333 28 6 0.000000397 0.000001906 0.000000692 29 6 0.000000150 0.000001177 0.000000438 30 6 -0.000000338 0.000000097 0.000000123 31 6 -0.000000707 -0.000000127 0.000000023 32 1 -0.000002824 0.000002938 0.000001999 33 1 -0.000002553 0.000000840 0.000001091 34 1 0.000000472 0.000000565 0.000000164 35 1 0.000000097 -0.000001681 -0.000000766 36 1 0.000000019 -0.000003288 -0.000001408 37 1 -0.000000270 -0.000002326 -0.000000848 38 1 0.000000042 -0.000001319 -0.000000527 39 1 0.000001849 0.000001580 0.000000143 40 1 0.000001564 0.000000556 -0.000000194 41 1 0.000000850 0.000002039 0.000000608 42 1 0.000000124 0.000001511 0.000000627 43 1 -0.000000813 -0.000000457 0.000000062 44 1 -0.000001907 -0.000000904 0.000000121 45 1 -0.000001463 -0.000000559 0.000000206 46 1 0.000002297 -0.000000195 -0.000000720 47 1 0.000002286 -0.000001639 -0.000001330 48 1 0.000001962 -0.000000614 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000058 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 102 DE= 4.37D-11 DEPred=-1.96D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00154 0.00263 0.00273 0.00424 0.00721 Eigenvalues --- 0.00730 0.00941 0.01124 0.01546 0.01648 Eigenvalues --- 0.01769 0.01799 0.01902 0.02004 0.02103 Eigenvalues --- 0.02144 0.02153 0.02170 0.02191 0.02194 Eigenvalues --- 0.02208 0.02210 0.02226 0.02234 0.02248 Eigenvalues --- 0.02260 0.02268 0.02290 0.02382 0.02482 Eigenvalues --- 0.02546 0.02725 0.02930 0.03668 0.04544 Eigenvalues --- 0.04854 0.05138 0.05164 0.05478 0.05551 Eigenvalues --- 0.05669 0.06027 0.06742 0.06992 0.07932 Eigenvalues --- 0.08474 0.08610 0.08968 0.09458 0.12670 Eigenvalues --- 0.14223 0.15518 0.15756 0.15894 0.15951 Eigenvalues --- 0.15985 0.15987 0.15997 0.16003 0.16011 Eigenvalues --- 0.16022 0.16054 0.16325 0.17792 0.17945 Eigenvalues --- 0.19109 0.20079 0.21836 0.22026 0.22057 Eigenvalues --- 0.22818 0.22984 0.23258 0.23599 0.23762 Eigenvalues --- 0.24440 0.24522 0.24748 0.24957 0.25011 Eigenvalues --- 0.25167 0.25537 0.25900 0.26575 0.27787 Eigenvalues --- 0.29266 0.30148 0.30376 0.31040 0.32632 Eigenvalues --- 0.33349 0.34046 0.34505 0.34558 0.34591 Eigenvalues --- 0.34685 0.34968 0.35160 0.35436 0.35478 Eigenvalues --- 0.35504 0.35545 0.35566 0.35605 0.35644 Eigenvalues --- 0.35856 0.36012 0.36278 0.37422 0.38295 Eigenvalues --- 0.39042 0.39656 0.40917 0.42279 0.42561 Eigenvalues --- 0.43170 0.44537 0.45550 0.45799 0.46267 Eigenvalues --- 0.46698 0.47072 0.47226 0.47550 0.48051 Eigenvalues --- 0.49281 0.49701 0.50128 0.51952 0.52406 Eigenvalues --- 0.53408 0.54070 0.55858 0.58639 0.62093 Eigenvalues --- 0.64820 0.68243 1.29685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.71874423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53978178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 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0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.628126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947353 6.664804 2 9 0 -2.011674 10.803067 2.889776 3 9 0 2.350251 9.529782 -0.057539 4 8 0 1.107034 8.410675 4.442002 5 7 0 1.134230 11.170542 5.057571 6 7 0 2.182609 10.901227 5.861183 7 7 0 2.702051 12.555228 4.412909 8 7 0 -0.483033 7.355941 6.490641 9 7 0 3.712649 4.225158 12.039515 10 6 0 3.095531 11.755708 5.439659 11 6 0 1.462538 12.152715 4.199084 12 6 0 -0.086740 10.392886 5.137869 13 6 0 -0.045006 9.172783 4.182603 14 6 0 -1.330224 8.307878 4.366041 15 6 0 -1.303502 7.079294 3.446892 16 6 0 -1.463211 7.860764 5.798673 17 6 0 -2.194712 7.255883 8.035746 18 6 0 -0.875991 7.013147 7.769637 19 6 0 2.938072 4.698437 11.320611 20 6 0 0.107486 6.424504 8.696825 21 6 0 -0.142973 6.372161 10.074304 22 6 0 0.779617 5.804003 10.938440 23 6 0 1.975773 5.285892 10.427744 24 6 0 2.242401 5.340297 9.055405 25 6 0 1.310181 5.907544 8.199316 26 6 0 0.060980 9.664507 2.744028 27 6 0 1.175191 9.353315 1.965694 28 6 0 1.265682 9.842707 0.671714 29 6 0 0.286420 10.641210 0.103402 30 6 0 -0.830066 10.957712 0.870905 31 6 0 -0.920387 10.467521 2.162844 32 1 0 4.075882 11.808424 5.891456 33 1 0 0.775067 12.536839 3.457796 34 1 0 0.974044 7.975488 5.303715 35 1 0 -2.195508 8.928134 4.118696 36 1 0 -2.751231 7.051348 8.938290 37 1 0 -1.057056 6.792770 10.479327 38 1 0 0.584429 5.766612 12.004081 39 1 0 3.171395 4.937512 8.667985 40 1 0 1.505819 5.947182 7.134050 41 1 0 1.965561 8.736557 2.373464 42 1 0 0.399755 11.002898 -0.911417 43 1 0 -1.629388 11.578504 0.483765 44 1 0 -0.934966 11.038158 4.903607 45 1 0 -0.171364 10.052832 6.171527 46 1 0 -0.415537 6.478918 3.655489 47 1 0 -2.191336 6.465061 3.611115 48 1 0 -1.283041 7.385930 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828155 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660600 4.226025 4.800402 0.000000 5 N 5.455268 3.838110 5.507734 2.827813 0.000000 6 N 5.987413 5.141100 6.077847 3.061664 1.348118 7 N 7.641796 5.254446 5.409435 4.440974 2.188837 8 N 2.555512 5.213986 7.458669 2.799589 4.384109 9 N 9.343841 12.639402 13.279076 9.057041 10.180086 10 C 7.260241 5.787311 5.977404 4.017298 2.082093 11 C 6.584131 3.950441 5.078055 3.766730 1.345158 12 C 4.072517 2.987899 5.803114 2.416296 1.449815 13 C 4.022195 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882772 2.440607 3.840129 15 C 3.723255 3.831236 5.624574 2.928054 5.027438 16 C 1.734138 4.173684 7.184937 2.957890 4.272067 17 C 1.716966 6.252762 9.556597 5.014984 5.939355 18 C 2.539539 6.282222 8.832144 4.118085 5.355392 19 C 8.188734 11.525861 12.375367 8.027993 9.185187 20 C 3.984525 7.575254 9.555711 4.800780 6.068216 21 C 4.696682 8.645370 10.901421 6.118895 7.058563 22 C 6.071701 9.877396 11.715796 7.007542 7.969323 23 C 6.755381 10.156767 11.317773 6.807942 8.010996 24 C 6.293533 9.271138 10.030412 5.656834 7.155591 25 C 4.977565 7.949345 9.076233 4.519330 6.131938 26 C 5.240796 2.369273 3.620454 2.355725 2.961838 27 C 6.417437 3.621025 2.346354 2.650531 3.586599 28 C 7.575736 4.072242 1.343883 4.036205 4.584338 29 C 7.801795 3.615427 2.349589 4.946933 5.053985 30 C 6.868858 2.344345 3.607687 4.795049 4.629463 31 C 5.549001 1.353487 4.062822 3.679078 3.618719 32 H 8.065523 6.861426 6.600042 4.739164 3.123391 33 H 6.732154 3.330846 4.886836 4.254890 2.134255 34 H 4.165833 4.768315 5.749158 0.974487 3.208523 35 H 2.834385 2.249314 6.202164 3.358433 4.122746 36 H 2.452842 7.155897 10.634505 6.078699 6.864732 37 H 4.417748 8.636843 11.407301 6.614393 7.304934 38 H 6.771129 10.732017 12.757830 8.028027 8.818091 39 H 7.120634 9.729164 9.894341 5.846655 7.485705 40 H 4.918513 7.346172 8.078802 3.670824 5.633234 41 H 6.582535 4.511701 2.585917 2.263210 3.717501 42 H 8.834253 4.505995 2.589134 5.989905 6.016342 43 H 7.291721 2.556625 4.508636 5.761144 5.359451 44 H 4.094883 2.295666 6.138469 3.359540 2.079135 45 H 3.531281 3.836598 6.740429 2.705963 2.048109 46 H 4.207394 4.672498 5.544721 2.582346 5.136044 47 H 3.481059 4.401239 6.593751 3.918550 5.940806 48 H 4.619215 3.528295 4.881610 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480058 6.441609 0.000000 9 N 9.224029 11.339158 7.628601 0.000000 10 C 1.319563 1.359513 5.767897 10.032353 0.000000 11 C 2.201658 1.320655 5.660877 11.374600 2.088853 12 C 2.435475 3.602588 3.348146 10.005446 3.474940 13 C 3.281374 4.363519 2.969819 10.016488 4.256132 14 C 4.615290 5.856742 2.477466 10.048949 5.712048 15 C 5.708672 6.852992 3.164508 10.350895 6.722459 16 C 4.747665 6.427110 1.301697 8.885678 6.006797 17 C 6.097392 8.073803 2.308074 7.753217 7.414497 18 C 5.302301 7.401667 1.381215 6.860056 6.610119 19 C 8.297631 10.464283 6.488058 1.157923 9.187789 20 C 5.691050 7.916406 2.466482 5.385898 6.925264 21 C 6.608416 8.853015 3.731770 4.830890 7.807075 22 C 7.329981 9.584224 4.877060 3.508247 8.427505 23 C 7.240735 9.463031 5.082480 2.596094 8.245809 24 C 6.413312 8.591815 4.250745 3.508571 7.413430 25 C 5.582550 7.775981 2.869328 4.832122 6.708517 26 C 3.968305 4.256370 4.434246 11.372216 4.565966 27 C 4.311120 4.309572 5.216738 11.585273 4.639787 28 C 5.375110 4.839160 6.565205 12.914000 5.453550 29 C 6.067552 5.298168 7.223702 13.977681 6.132605 30 C 5.829432 5.251067 6.683908 13.809468 6.076234 31 C 4.847102 4.747986 5.348181 12.569039 5.340837 32 H 2.099620 2.152030 6.400573 9.769160 1.080735 33 H 3.229964 2.150778 6.133732 12.302818 3.150000 34 H 3.214242 4.975296 1.978814 8.181438 4.336963 35 H 5.108548 6.101512 3.321217 10.943659 6.142899 36 H 6.973732 8.972740 3.350893 7.706277 8.279858 37 H 6.978689 9.172690 4.068941 5.637101 8.202011 38 H 8.164168 10.401708 5.836391 3.487564 9.233988 39 H 6.664963 8.738167 4.893308 3.488211 7.544245 40 H 5.159534 7.245816 2.520735 5.647925 6.255966 41 H 4.110606 4.391355 4.985264 10.809143 4.449005 42 H 7.004072 6.004894 8.298800 14.987984 6.940468 43 H 6.626209 5.929041 7.431468 14.701850 6.849609 44 H 3.264196 3.971168 4.035052 10.905892 4.128818 45 H 2.521364 4.196575 2.733531 9.136773 3.756065 46 H 5.583213 6.871287 2.968470 9.613181 6.584480 47 H 6.623728 7.853550 3.464626 10.531483 7.699707 48 H 6.029651 6.830780 4.169500 11.308950 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550137 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827209 3.914052 2.551035 1.534591 0.000000 16 C 5.435028 2.956853 2.518806 1.506662 2.483360 17 C 7.216261 4.762565 4.810660 3.914175 4.677929 18 C 6.680773 4.355659 4.268651 3.669757 4.344337 19 C 10.414394 8.933227 8.936984 8.922581 9.254992 20 C 7.407985 5.334037 5.287201 4.936577 5.475530 21 C 8.397064 6.366929 6.524203 6.143356 6.765313 22 C 9.283935 7.446815 7.594078 7.342836 7.879661 23 C 9.285089 7.636630 7.628451 7.536992 7.918474 24 C 8.402445 6.804458 6.607904 6.600024 6.859516 25 C 7.418034 5.607329 5.350916 5.237111 5.548863 26 C 3.205110 2.506558 1.523983 2.531170 3.006519 27 C 3.592665 3.568735 2.536958 3.623770 3.675463 28 C 4.221045 4.698753 3.806972 4.768907 4.683883 29 C 4.521339 5.054381 4.348103 5.121335 5.137511 30 C 4.214361 4.367899 3.843128 4.414494 4.679955 31 C 3.558719 3.090519 2.553833 3.112251 3.643575 32 H 3.132447 4.460836 5.181554 6.618662 7.568245 33 H 1.081515 2.856902 3.537617 4.810537 5.839980 34 H 4.348341 2.645106 1.931030 2.509854 3.072161 35 H 4.877057 2.762447 2.165316 1.092984 2.159909 36 H 8.138788 5.719143 5.868620 4.950110 5.679098 37 H 8.632428 6.514102 6.807161 6.304160 7.042583 38 H 10.122814 8.306488 8.554163 8.274272 8.860751 39 H 8.657391 7.268994 6.957112 7.080300 7.202204 40 H 6.864732 5.126916 4.639030 4.612797 4.771697 41 H 3.905900 3.820641 2.739645 3.875091 3.819102 42 H 5.344980 6.099398 5.431038 6.173130 6.106604 43 H 4.867578 5.044416 4.688193 5.085131 5.397148 44 H 2.736168 1.091211 2.188949 2.810629 4.234435 45 H 3.312050 1.091443 2.178594 2.765429 4.188950 46 H 6.001220 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710426 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438171 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861024 6.236337 5.758852 10.319752 6.777579 27 C 4.886778 7.252654 6.585551 10.596702 7.417954 28 C 6.136828 8.537853 7.935596 11.944011 8.799314 29 C 6.574816 8.974327 8.560678 12.968176 9.573899 30 C 5.854473 8.179288 7.946962 12.750441 9.092525 31 C 4.506561 6.813920 6.585651 11.490637 7.752123 32 H 6.802512 8.040146 7.144459 9.017884 7.252920 33 H 5.688169 7.593794 7.199246 11.311189 8.077978 34 H 2.489650 4.245331 3.229474 7.127376 3.830100 35 H 2.120816 4.259073 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734926 2.724660 4.588577 2.160809 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185299 5.879598 4.636445 2.673579 3.405806 40 H 3.776263 4.027366 2.685753 4.597609 2.150682 41 H 4.924992 7.180648 6.337448 9.864260 6.984477 42 H 7.639958 10.041071 9.638794 13.993277 10.647320 43 H 6.488254 8.719923 8.630992 13.624765 9.850624 44 H 3.343055 5.069799 4.941490 9.816844 6.063086 45 H 2.571585 3.923286 3.505730 8.053024 4.429407 46 H 2.756875 4.791220 4.174162 8.553999 5.068686 47 H 2.695100 4.494749 4.395888 9.426989 5.581279 48 H 3.437675 5.711753 5.399205 10.229397 6.521046 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038289 9.086712 9.048657 7.955557 6.740582 27 C 8.739244 9.657342 9.422905 8.216280 7.123875 28 C 10.121151 11.043235 10.791149 9.566188 8.494250 29 C 10.854863 11.876021 11.752675 10.586024 9.433955 30 C 10.305432 11.423969 11.461913 10.391413 9.153714 31 C 8.942457 10.082138 10.175735 9.154183 7.887193 32 H 8.052819 8.508259 8.217772 7.430268 6.913443 33 H 9.089787 10.064350 10.129072 9.234529 8.167981 34 H 5.155279 6.041794 5.873078 4.756904 3.574057 35 H 6.798174 8.069726 8.394617 7.545775 6.169707 36 H 2.924865 4.245393 5.261167 5.279941 4.283625 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130452 8.762341 7.500637 6.509485 42 H 11.934168 12.945730 12.796272 11.610252 10.478405 43 H 11.013350 12.183940 12.307593 11.286230 10.016515 44 H 7.009628 8.170397 8.489820 7.732963 6.498121 45 H 5.364682 6.456034 6.741609 6.029180 4.846681 46 H 6.425487 7.411159 7.280461 6.125373 4.893970 47 H 6.780652 7.934309 8.075993 7.110796 5.798538 48 H 7.825732 8.926583 8.916012 7.805436 6.523600 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533726 5.463806 6.245556 7.015980 7.070925 33 H 3.044614 3.538544 3.906571 3.883831 3.429592 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742935 4.022164 4.969704 5.021671 4.065927 36 H 7.287388 8.326640 9.605392 10.008481 9.166966 37 H 8.326568 9.166311 10.530265 11.147881 10.474734 38 H 10.060625 10.676265 12.062387 12.863774 12.365109 39 H 8.192218 8.270722 9.572514 10.686783 10.632448 40 H 5.931135 6.198625 7.549474 8.541127 8.353967 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917404 4.969036 4.034868 45 H 3.457243 4.471192 5.688338 6.113746 5.417499 46 H 3.347508 3.694317 4.800467 5.516769 5.290118 47 H 4.007646 4.731060 5.656814 5.990288 5.435598 48 H 2.667872 3.178210 3.938818 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434431 4.965706 4.924727 0.000000 35 H 2.796605 7.125242 4.720577 3.515376 0.000000 36 H 7.805696 8.861288 8.518287 5.286005 5.201888 37 H 9.093204 8.517769 9.254885 5.684289 6.805401 38 H 11.009675 9.276740 10.904646 7.065821 8.938823 39 H 9.467869 7.465697 9.520411 5.037455 8.088556 40 H 7.143726 6.519464 7.581057 2.783331 5.628344 41 H 3.371838 5.125045 4.127371 3.185703 4.516307 42 H 3.388287 7.774437 4.645843 6.937067 6.028439 43 H 2.134542 7.864228 3.942673 6.556791 4.534057 44 H 2.799575 5.165051 2.694555 3.631027 2.580165 45 H 4.099090 4.604306 3.798731 2.525949 3.094546 46 H 4.288569 7.319565 6.176976 2.624368 3.062927 47 H 4.442127 8.545730 6.759404 3.894345 2.514833 48 H 3.111810 7.776613 5.647062 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866766 10.172358 7.450353 5.536710 42 H 11.070691 12.230966 13.937822 11.672011 9.566252 43 H 9.655706 11.096939 13.091858 11.581526 9.261079 44 H 5.955849 7.009057 8.972986 8.261393 6.070448 45 H 4.829037 5.474449 7.277471 6.600972 4.538254 46 H 5.804406 6.861109 8.438382 6.353513 4.009331 47 H 5.388507 6.968954 8.867614 7.527564 5.133052 48 H 6.710701 8.105500 9.918296 8.070963 5.680765 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552396 7.169163 6.066642 1.778082 0.000000 46 H 3.522805 6.479794 6.126912 4.755447 4.377549 47 H 4.896047 6.910790 6.020249 4.915508 4.848515 48 H 3.518274 5.183750 4.622194 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934748153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000020 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1616 1397. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000061 -0.000002952 -0.000001249 2 9 -0.000001046 -0.000001276 -0.000000288 3 9 0.000001039 0.000002909 0.000000934 4 8 0.000000281 0.000001002 0.000000353 5 7 -0.000002137 0.000000522 0.000000885 6 7 -0.000002304 0.000001945 0.000001498 7 7 -0.000002793 0.000002205 0.000001622 8 7 0.000000700 -0.000000866 -0.000000748 9 7 0.000001385 0.000001182 0.000000218 10 6 -0.000002523 0.000001964 0.000001563 11 6 -0.000002525 0.000001153 0.000001203 12 6 -0.000001191 -0.000000135 0.000000215 13 6 -0.000000060 -0.000000145 -0.000000137 14 6 0.000000412 -0.000001144 -0.000000592 15 6 0.000001864 -0.000000894 -0.000000933 16 6 0.000000432 -0.000001464 -0.000000723 17 6 0.000000128 -0.000002599 -0.000001108 18 6 0.000000447 -0.000001495 -0.000000814 19 6 0.000000781 0.000000954 -0.000000316 20 6 0.000000610 -0.000000946 -0.000000559 21 6 0.000000204 -0.000001401 -0.000000528 22 6 0.000000600 -0.000001037 -0.000000496 23 6 0.000001039 0.000000144 -0.000000018 24 6 0.000001395 0.000000703 0.000000077 25 6 0.000001283 0.000000084 -0.000000316 26 6 0.000000022 0.000000392 0.000000109 27 6 0.000000272 0.000001568 0.000000677 28 6 0.000000669 0.000001841 0.000000520 29 6 0.000000042 0.000001175 0.000000492 30 6 -0.000000578 0.000000113 0.000000249 31 6 -0.000000221 -0.000000381 0.000000011 32 1 -0.000002824 0.000002963 0.000002042 33 1 -0.000002622 0.000000828 0.000001046 34 1 0.000000563 0.000000492 0.000000073 35 1 0.000000168 -0.000001830 -0.000000722 36 1 0.000000002 -0.000003326 -0.000001350 37 1 -0.000000320 -0.000002262 -0.000000887 38 1 0.000000013 -0.000001282 -0.000000609 39 1 0.000001791 0.000001590 0.000000118 40 1 0.000001507 0.000000595 -0.000000218 41 1 0.000000893 0.000002036 0.000000585 42 1 0.000000135 0.000001525 0.000000548 43 1 -0.000000809 -0.000000457 0.000000014 44 1 -0.000001824 -0.000000911 0.000000204 45 1 -0.000001501 -0.000000631 0.000000148 46 1 0.000002269 -0.000000210 -0.000000722 47 1 0.000002319 -0.000001628 -0.000001315 48 1 0.000001952 -0.000000616 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000091 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 103 DE= -4.05D-11 DEPred=-1.63D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 Eigenvalues --- 0.00139 0.00263 0.00359 0.00398 0.00661 Eigenvalues --- 0.00792 0.00979 0.01074 0.01417 0.01649 Eigenvalues --- 0.01758 0.01839 0.01924 0.01999 0.02103 Eigenvalues --- 0.02143 0.02151 0.02171 0.02190 0.02195 Eigenvalues --- 0.02209 0.02210 0.02226 0.02234 0.02247 Eigenvalues --- 0.02261 0.02268 0.02296 0.02385 0.02482 Eigenvalues --- 0.02529 0.02828 0.02941 0.03701 0.04555 Eigenvalues --- 0.04875 0.05015 0.05244 0.05522 0.05560 Eigenvalues --- 0.05664 0.06016 0.06740 0.06971 0.07899 Eigenvalues --- 0.08468 0.08527 0.08948 0.09430 0.12775 Eigenvalues --- 0.14180 0.15520 0.15781 0.15892 0.15955 Eigenvalues --- 0.15983 0.15989 0.15996 0.16003 0.16011 Eigenvalues --- 0.16019 0.16051 0.16313 0.17819 0.18008 Eigenvalues --- 0.19126 0.19906 0.21815 0.22011 0.22109 Eigenvalues --- 0.22772 0.22953 0.23112 0.23612 0.23826 Eigenvalues --- 0.24489 0.24510 0.24727 0.24967 0.25027 Eigenvalues --- 0.25183 0.25524 0.25925 0.26422 0.27710 Eigenvalues --- 0.29260 0.29992 0.30363 0.31011 0.32889 Eigenvalues --- 0.33375 0.33994 0.34508 0.34557 0.34622 Eigenvalues --- 0.34677 0.34969 0.35171 0.35435 0.35478 Eigenvalues --- 0.35504 0.35545 0.35566 0.35597 0.35643 Eigenvalues --- 0.35859 0.36015 0.36300 0.37153 0.38495 Eigenvalues --- 0.38888 0.39401 0.41003 0.42213 0.42560 Eigenvalues --- 0.43295 0.44438 0.45559 0.45791 0.46202 Eigenvalues --- 0.46686 0.47091 0.47236 0.47553 0.48046 Eigenvalues --- 0.49194 0.49712 0.50119 0.51476 0.52069 Eigenvalues --- 0.53398 0.54067 0.55837 0.58726 0.62283 Eigenvalues --- 0.64942 0.68154 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.59660806D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39043830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 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D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.966216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947401 6.664824 2 9 0 -2.011690 10.803047 2.889749 3 9 0 2.350270 9.529782 -0.057522 4 8 0 1.107038 8.410709 4.442021 5 7 0 1.134203 11.170568 5.057577 6 7 0 2.182563 10.901277 5.861220 7 7 0 2.702038 12.555239 4.412913 8 7 0 -0.483030 7.355939 6.490639 9 7 0 3.712639 4.225087 12.039482 10 6 0 3.095497 11.755742 5.439691 11 6 0 1.462530 12.152720 4.199071 12 6 0 -0.086764 10.392909 5.137864 13 6 0 -0.045010 9.172798 4.182606 14 6 0 -1.330218 8.307876 4.366042 15 6 0 -1.303471 7.079285 3.446904 16 6 0 -1.463206 7.860775 5.798677 17 6 0 -2.194694 7.255930 8.035763 18 6 0 -0.875982 7.013164 7.769642 19 6 0 2.938064 4.698382 11.320585 20 6 0 0.107492 6.424505 8.696823 21 6 0 -0.142945 6.372194 10.074308 22 6 0 0.779641 5.804017 10.938437 23 6 0 1.975770 5.285857 10.427727 24 6 0 2.242377 5.340230 9.055382 25 6 0 1.310160 5.907496 8.199301 26 6 0 0.060980 9.664511 2.744028 27 6 0 1.175199 9.353323 1.965705 28 6 0 1.265694 9.842702 0.671720 29 6 0 0.286426 10.641188 0.103393 30 6 0 -0.830070 10.957686 0.870885 31 6 0 -0.920393 10.467507 2.162829 32 1 0 4.075837 11.808469 5.891509 33 1 0 0.775074 12.536825 3.457760 34 1 0 0.974045 7.975512 5.303729 35 1 0 -2.195509 8.928118 4.118686 36 1 0 -2.751208 7.051411 8.938315 37 1 0 -1.057006 6.792842 10.479340 38 1 0 0.584471 5.766650 12.004081 39 1 0 3.171349 4.937408 8.667952 40 1 0 1.505779 5.947111 7.134031 41 1 0 1.965574 8.736578 2.373487 42 1 0 0.399763 11.002867 -0.911429 43 1 0 -1.629396 11.578464 0.483734 44 1 0 -0.934992 11.038173 4.903589 45 1 0 -0.171399 10.052859 6.171523 46 1 0 -0.415498 6.478924 3.655511 47 1 0 -2.191296 6.465039 3.611128 48 1 0 -1.283010 7.385913 2.398729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828144 0.000000 3 F 8.713506 5.416115 0.000000 4 O 4.660589 4.226025 4.800400 0.000000 5 N 5.455226 3.838123 5.507743 2.827803 0.000000 6 N 5.987357 5.141113 6.077881 3.061667 1.348117 7 N 7.641756 5.254468 5.409429 4.440945 2.188837 8 N 2.555513 5.213997 7.458659 2.799588 4.384120 9 N 9.343840 12.639426 13.279056 9.057041 10.180129 10 C 7.260189 5.787329 5.977425 4.017282 2.082093 11 C 6.584099 3.950461 5.078038 3.766702 1.345159 12 C 4.072482 2.987904 5.803116 2.416294 1.449814 13 C 4.022180 2.863044 4.882980 1.405450 2.479355 14 C 2.842615 2.978208 5.882769 2.440608 3.840130 15 C 3.723281 3.831240 5.624568 2.928054 5.027437 16 C 1.734138 4.173687 7.184933 2.957888 4.272060 17 C 1.716966 6.252759 9.556588 5.014972 5.939322 18 C 2.539539 6.282228 8.832133 4.118078 5.355385 19 C 8.188732 11.525883 12.375349 8.027993 9.185226 20 C 3.984525 7.575267 9.555698 4.800776 6.068226 21 C 4.696683 8.645377 10.901398 6.118878 7.058548 22 C 6.071702 9.877408 11.715772 7.007528 7.969322 23 C 6.755380 10.156787 11.317756 6.807942 8.011028 24 C 6.293531 9.271164 10.030405 5.656849 7.155651 25 C 4.977562 7.949368 9.076228 4.519347 6.131992 26 C 5.240786 2.369274 3.620454 2.355724 2.961845 27 C 6.417430 3.621024 2.346354 2.650530 3.586605 28 C 7.575731 4.072242 1.343882 4.036204 4.584350 29 C 7.801789 3.615427 2.349590 4.946931 5.053999 30 C 6.868851 2.344344 3.607688 4.795048 4.629479 31 C 5.548993 1.353488 4.062822 3.679077 3.618732 32 H 8.065465 6.861444 6.600074 4.739151 3.123391 33 H 6.732132 3.330866 4.886794 4.254856 2.134255 34 H 4.165820 4.768318 5.749153 0.974487 3.208524 35 H 2.834384 2.249319 6.202163 3.358434 4.122752 36 H 2.452843 7.155893 10.634495 6.078686 6.864693 37 H 4.417752 8.636843 11.407271 6.614363 7.304889 38 H 6.771132 10.732026 12.757801 8.028006 8.818076 39 H 7.120631 9.729195 9.894340 5.846683 7.485791 40 H 4.918507 7.346198 8.078808 3.670862 5.633315 41 H 6.582527 4.511700 2.585917 2.263207 3.717503 42 H 8.834249 4.505995 2.589134 5.989904 6.016358 43 H 7.291715 2.556625 4.508636 5.761144 5.359468 44 H 4.094852 2.295673 6.138471 3.359538 2.079137 45 H 3.531230 3.836598 6.740432 2.705963 2.048108 46 H 4.207421 4.672500 5.544711 2.582345 5.136038 47 H 3.481099 4.401245 6.593745 3.918549 5.940805 48 H 4.619237 3.528297 4.881605 3.307201 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480064 6.441608 0.000000 9 N 9.224074 11.339192 7.628599 0.000000 10 C 1.319563 1.359513 5.767895 10.032391 0.000000 11 C 2.201658 1.320655 5.660882 11.374638 2.088853 12 C 2.435473 3.602588 3.348165 10.005489 3.474939 13 C 3.281381 4.363510 2.969824 10.016499 4.256130 14 C 4.615291 5.856737 2.477463 10.048943 5.712044 15 C 5.708676 6.852981 3.164488 10.350855 6.722452 16 C 4.747651 6.427098 1.301697 8.885676 6.006780 17 C 6.097342 8.073766 2.308074 7.753216 7.414447 18 C 5.302281 7.401651 1.381215 6.860054 6.610095 19 C 8.297671 10.464312 6.488056 1.157923 9.187820 20 C 5.691050 7.916404 2.466482 5.385897 6.925256 21 C 6.608380 8.852986 3.731769 4.830890 7.807033 22 C 7.329964 9.584209 4.877059 3.508247 8.427480 23 C 7.240765 9.463052 5.082479 2.596093 8.245829 24 C 6.413383 8.591866 4.250745 3.508570 7.413490 25 C 5.582612 7.776023 2.869328 4.832120 6.708566 26 C 3.968324 4.256369 4.434247 11.372221 4.565976 27 C 4.311147 4.309563 5.216732 11.585266 4.639799 28 C 5.375142 4.839160 6.565200 12.913990 5.453572 29 C 6.067583 5.298182 7.223699 13.977678 6.132632 30 C 5.829458 5.251088 6.683910 13.809476 6.076261 31 C 4.847122 4.748000 5.348185 12.569051 5.340855 32 H 2.099620 2.152030 6.400566 9.769195 1.080735 33 H 3.229964 2.150778 6.133739 12.302854 3.150000 34 H 3.214251 4.975279 1.978811 8.181439 4.336955 35 H 5.108552 6.101520 3.321219 10.943661 6.142903 36 H 6.973670 8.972696 3.350894 7.706274 8.279798 37 H 6.978615 9.172631 4.068939 5.637102 8.201934 38 H 8.164130 10.401676 5.836389 3.487565 9.233943 39 H 6.665071 8.738247 4.893309 3.488210 7.544342 40 H 5.159636 7.245886 2.520736 5.647924 6.256052 41 H 4.110631 4.391334 4.985255 10.809128 4.449009 42 H 7.004105 6.004911 8.298796 14.987980 6.940499 43 H 6.626234 5.929069 7.431472 14.701864 6.849638 44 H 3.264192 3.971176 4.035076 10.905942 4.128819 45 H 2.521356 4.196576 2.733555 9.136827 3.756061 46 H 5.583214 6.871265 2.968445 9.613129 6.584465 47 H 6.623728 7.853541 3.464601 10.531428 7.699699 48 H 6.029662 6.830774 4.169484 11.308909 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339593 1.550138 0.000000 14 C 4.755012 2.547400 1.559968 0.000000 15 C 5.827200 3.914055 2.551035 1.534591 0.000000 16 C 5.435021 2.956851 2.518803 1.506661 2.483361 17 C 7.216235 4.762544 4.810649 3.914175 4.677939 18 C 6.680767 4.355662 4.268648 3.669755 4.344328 19 C 10.414428 8.933267 8.936994 8.922575 9.254954 20 C 7.407992 5.334056 5.287204 4.936574 5.475510 21 C 8.397049 6.366929 6.524195 6.143353 6.765301 22 C 9.283933 7.446827 7.594075 7.342832 7.879640 23 C 9.285115 7.636666 7.628459 7.536987 7.918440 24 C 8.402496 6.804514 6.607924 6.600020 6.859474 25 C 7.418078 5.607381 5.350937 5.237108 5.548823 26 C 3.205102 2.506560 1.523983 2.531170 3.006519 27 C 3.592646 3.568737 2.536957 3.623768 3.675460 28 C 4.221035 4.698756 3.806973 4.768906 4.683879 29 C 4.521341 5.054385 4.348103 5.121334 5.137508 30 C 4.214373 4.367903 3.843129 4.414494 4.679954 31 C 3.558728 3.090523 2.553834 3.112252 3.643576 32 H 3.132448 4.460834 5.181553 6.618658 7.568239 33 H 1.081515 2.856902 3.537600 4.810534 5.839966 34 H 4.348327 2.645115 1.931031 2.509851 3.072150 35 H 4.877066 2.762452 2.165318 1.092983 2.159909 36 H 8.138757 5.719117 5.868608 4.950110 5.679113 37 H 8.632388 6.514078 6.807142 6.304156 7.042582 38 H 10.122799 8.306489 8.554154 8.274267 8.860735 39 H 8.657464 7.269066 6.957142 7.080296 7.202152 40 H 6.864797 5.126987 4.639063 4.612792 4.771646 41 H 3.905872 3.820642 2.739644 3.875088 3.819096 42 H 5.344983 6.099402 5.431038 6.173129 6.106600 43 H 4.867598 5.044420 4.688194 5.085132 5.397149 44 H 2.736179 1.091211 2.188951 2.810637 4.234443 45 H 3.312054 1.091443 2.178593 2.765427 4.188947 46 H 6.001200 4.198179 2.769846 2.164864 1.091992 47 H 6.785708 4.710429 3.502156 2.169655 1.092017 48 H 5.788062 4.239798 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737142 6.608805 5.702136 0.000000 20 C 3.595722 2.535415 1.474248 4.227974 0.000000 21 C 4.715929 3.024290 2.501934 3.721218 1.401043 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789804 24 C 5.539911 4.939344 3.765102 2.455014 2.421146 25 C 4.155701 3.758859 2.487233 3.722155 1.400442 26 C 3.861022 6.236329 5.758848 10.319757 6.777579 27 C 4.886774 7.252645 6.585543 10.596695 7.417946 28 C 6.136825 8.537846 7.935588 11.944002 8.799306 29 C 6.574813 8.974321 8.560673 12.968173 9.573896 30 C 5.854473 8.179283 7.946962 12.750448 9.092527 31 C 4.506561 6.813915 6.585652 11.490648 7.752128 32 H 6.802492 8.040087 7.144427 9.017912 7.252904 33 H 5.688166 7.593780 7.199246 11.311221 8.077989 34 H 2.489645 4.245318 3.229465 7.127378 3.830095 35 H 2.120816 4.259074 4.328704 9.803652 5.703616 36 H 3.488746 1.079877 2.209917 6.601498 2.936579 37 H 4.818100 2.734932 2.724661 4.588577 2.160808 38 H 6.861879 5.068457 4.649430 2.673531 3.405618 39 H 6.185298 5.879594 4.636444 2.673578 3.405806 40 H 3.776261 4.027360 2.685750 4.597608 2.150682 41 H 4.924986 7.180636 6.337435 9.864245 6.984464 42 H 7.639956 10.041066 9.638789 13.993272 10.647316 43 H 6.488255 8.719921 8.630993 13.624777 9.850630 44 H 3.343060 5.069786 4.941501 9.816891 6.063112 45 H 2.571577 3.923255 3.505733 8.053075 4.429433 46 H 2.756876 4.791230 4.174150 8.553950 5.068660 47 H 2.695101 4.494766 4.395877 9.426937 5.581251 48 H 3.437675 5.711762 5.399196 10.229360 6.521027 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038280 9.086706 9.048661 7.955570 6.740595 27 C 8.739227 9.657327 9.422898 8.216283 7.123880 28 C 10.121134 11.043220 10.791141 9.566188 8.494252 29 C 10.854852 11.876012 11.752673 10.586029 9.433960 30 C 10.305429 11.423969 11.461919 10.391425 9.153725 31 C 8.942456 10.082140 10.175745 9.154199 7.887209 32 H 8.052764 8.508221 8.217787 7.430329 6.913491 33 H 9.089782 10.064355 10.129099 9.234572 8.168019 34 H 5.155262 6.041781 5.873079 4.756919 3.574074 35 H 6.798177 8.069729 8.394619 7.545776 6.169708 36 H 2.924868 4.245394 5.261164 5.279937 4.283619 37 H 1.084667 2.135841 3.386945 3.876037 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875693 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.326993 9.130428 8.762327 7.500635 6.509485 42 H 11.934156 12.945720 12.796267 11.610254 10.478408 43 H 11.013351 12.183945 12.307604 11.286245 10.016529 44 H 7.009638 8.170418 8.489863 7.733020 6.498174 45 H 5.364684 6.456052 6.741655 6.029248 4.846745 46 H 6.425468 7.411131 7.280417 6.125319 4.893920 47 H 6.780639 7.934285 8.075948 7.110735 5.798481 48 H 7.825720 8.926563 8.915979 7.805395 6.523564 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533740 5.463825 6.245586 7.016015 7.070956 33 H 3.044590 3.538504 3.906536 3.883811 3.429590 34 H 3.199761 3.616798 5.002696 5.884058 5.638997 35 H 2.742937 4.022164 4.969705 5.021672 4.065929 36 H 7.287379 8.326630 9.605384 10.008474 9.166961 37 H 8.326550 9.166285 10.530242 11.147863 10.474723 38 H 10.060614 10.676244 12.062366 12.863760 12.365105 39 H 8.192239 8.270734 9.572521 10.686794 10.632467 40 H 5.931158 6.198641 7.549486 8.541138 8.353983 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380792 2.166453 1.083593 44 H 2.746382 3.990338 4.917407 4.969038 4.034872 45 H 3.457244 4.471195 5.688342 6.113749 5.417501 46 H 3.347506 3.694310 4.800460 5.516763 5.290115 47 H 4.007647 4.731056 5.656811 5.990287 5.435600 48 H 2.667873 3.178208 3.938815 4.281181 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376797 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434432 4.965698 4.924709 0.000000 35 H 2.796608 7.125245 4.720588 3.515375 0.000000 36 H 7.805691 8.861217 8.518269 5.285990 5.201890 37 H 9.093194 8.517675 9.254860 5.684262 6.805403 38 H 11.009674 9.276678 10.904641 7.065803 8.938827 39 H 9.467892 7.465803 9.520471 5.037482 8.088557 40 H 7.143748 6.519554 7.581110 2.783372 5.628343 41 H 3.371838 5.125057 4.127325 3.185697 4.516306 42 H 3.388286 7.774477 4.645826 6.937064 6.028439 43 H 2.134542 7.864262 3.942684 6.556792 4.534059 44 H 2.799578 5.165051 2.694570 3.631036 2.580176 45 H 4.099091 4.604301 3.798737 2.525961 3.094544 46 H 4.288568 7.319551 6.176951 2.624353 3.062927 47 H 4.442130 8.545721 6.759398 3.894331 2.514834 48 H 3.111810 7.776616 5.647048 3.725714 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304764 0.000000 38 H 4.709171 2.464214 0.000000 39 H 6.294346 4.960116 4.302249 0.000000 40 H 4.753615 4.298165 4.959715 2.479222 0.000000 41 H 8.257408 8.866733 10.172329 7.450361 5.536725 42 H 11.070686 12.230949 13.937808 11.672019 9.566262 43 H 9.655704 11.096934 13.091860 11.581546 9.261096 44 H 5.955831 7.009045 8.972999 8.261465 6.070514 45 H 4.829000 5.474422 7.277477 6.601058 4.538338 46 H 5.804421 6.861102 8.438359 6.353449 4.009268 47 H 5.388530 6.968960 8.867598 7.527489 5.132977 48 H 6.710714 8.105497 9.918280 8.070914 5.680719 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966344 4.506577 0.000000 45 H 4.552398 7.169166 6.066644 1.778081 0.000000 46 H 3.522796 6.479788 6.126910 4.755452 4.377546 47 H 4.896041 6.910788 6.020253 4.915517 4.848511 48 H 3.518271 5.183747 4.622194 4.442347 4.752078 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935801357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000026 0.000018 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 1479. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000154 -0.000003004 -0.000001267 2 9 -0.000000719 -0.000001395 -0.000000199 3 9 0.000001301 0.000002858 0.000000700 4 8 0.000000823 0.000000560 0.000000170 5 7 -0.000001945 0.000001360 0.000000799 6 7 -0.000001608 0.000000646 0.000000729 7 7 -0.000002658 0.000001651 0.000001494 8 7 0.000000239 -0.000000824 -0.000000382 9 7 0.000001053 0.000001379 -0.000000033 10 6 -0.000003000 0.000003036 0.000002173 11 6 -0.000002943 0.000001079 0.000001553 12 6 -0.000001657 -0.000000860 0.000000150 13 6 -0.000000617 0.000000433 -0.000000064 14 6 0.000000959 -0.000001016 -0.000000595 15 6 0.000001819 -0.000000676 -0.000000697 16 6 0.000000688 -0.000001764 -0.000000741 17 6 0.000000153 -0.000002730 -0.000001182 18 6 0.000000529 -0.000001567 -0.000000541 19 6 0.000001556 0.000000553 0.000000371 20 6 0.000000741 -0.000000929 -0.000000663 21 6 0.000000237 -0.000001506 -0.000000930 22 6 0.000000429 -0.000000921 -0.000000638 23 6 0.000000857 0.000000241 -0.000000334 24 6 0.000001292 0.000000785 0.000000130 25 6 0.000000924 0.000000340 -0.000000178 26 6 -0.000000156 0.000000368 0.000000155 27 6 0.000000914 0.000001367 0.000000251 28 6 -0.000000104 0.000001990 0.000001119 29 6 0.000000421 0.000001181 0.000000152 30 6 -0.000000259 0.000000033 0.000000227 31 6 -0.000000936 -0.000000102 0.000000236 32 1 -0.000002796 0.000002957 0.000001962 33 1 -0.000002494 0.000000887 0.000001032 34 1 0.000000377 0.000000540 0.000000199 35 1 0.000000062 -0.000001520 -0.000000823 36 1 0.000000014 -0.000003265 -0.000001431 37 1 -0.000000304 -0.000002331 -0.000000839 38 1 0.000000060 -0.000001329 -0.000000514 39 1 0.000001839 0.000001587 0.000000149 40 1 0.000001574 0.000000570 -0.000000224 41 1 0.000000808 0.000002098 0.000000539 42 1 0.000000073 0.000001511 0.000000673 43 1 -0.000000829 -0.000000455 0.000000046 44 1 -0.000002012 -0.000000767 -0.000000084 45 1 -0.000001375 -0.000000529 0.000000269 46 1 0.000002309 -0.000000188 -0.000000723 47 1 0.000002229 -0.000001683 -0.000001336 48 1 0.000001978 -0.000000646 -0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000538 RMS 0.000000132 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 24 104 DE= -1.36D-12 DEPred=-3.97D-11 R= 3.44D-02 Trust test= 3.44D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 Eigenvalues --- 0.00172 0.00257 0.00278 0.00386 0.00482 Eigenvalues --- 0.00738 0.00936 0.01059 0.01482 0.01648 Eigenvalues --- 0.01756 0.01814 0.01904 0.01997 0.02103 Eigenvalues --- 0.02145 0.02152 0.02171 0.02190 0.02195 Eigenvalues --- 0.02207 0.02210 0.02226 0.02234 0.02248 Eigenvalues --- 0.02255 0.02268 0.02290 0.02372 0.02484 Eigenvalues --- 0.02569 0.02742 0.02880 0.03675 0.04552 Eigenvalues --- 0.04822 0.04974 0.05179 0.05400 0.05571 Eigenvalues --- 0.05660 0.06025 0.06683 0.06848 0.07023 Eigenvalues --- 0.08071 0.08524 0.08905 0.09363 0.12468 Eigenvalues --- 0.14127 0.15483 0.15789 0.15877 0.15951 Eigenvalues --- 0.15977 0.15987 0.15994 0.16004 0.16011 Eigenvalues --- 0.16013 0.16051 0.16308 0.17660 0.17954 Eigenvalues --- 0.19095 0.19997 0.21886 0.22006 0.22087 Eigenvalues --- 0.22517 0.22899 0.23285 0.23612 0.23733 Eigenvalues --- 0.24455 0.24533 0.24725 0.24912 0.25003 Eigenvalues --- 0.25160 0.25513 0.25912 0.26551 0.27562 Eigenvalues --- 0.29219 0.29968 0.30395 0.30960 0.33116 Eigenvalues --- 0.33322 0.33867 0.34457 0.34563 0.34596 Eigenvalues --- 0.34663 0.34894 0.35155 0.35436 0.35478 Eigenvalues --- 0.35500 0.35536 0.35567 0.35576 0.35650 Eigenvalues --- 0.35864 0.36014 0.36294 0.36699 0.38356 Eigenvalues --- 0.38729 0.39320 0.40863 0.42154 0.42561 Eigenvalues --- 0.43105 0.44536 0.45384 0.45797 0.46184 Eigenvalues --- 0.46617 0.47043 0.47277 0.47520 0.48042 Eigenvalues --- 0.49228 0.49598 0.49808 0.50460 0.52184 Eigenvalues --- 0.53375 0.54045 0.55898 0.58722 0.62285 Eigenvalues --- 0.64968 0.68212 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.51993391D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46301 0.53699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93272 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A57 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08793 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 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-0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.286220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947371 6.664815 2 9 0 -2.011683 10.803061 2.889761 3 9 0 2.350254 9.529773 -0.057533 4 8 0 1.107031 8.410694 4.442012 5 7 0 1.134223 11.170551 5.057575 6 7 0 2.182580 10.901250 5.861219 7 7 0 2.702071 12.555205 4.412909 8 7 0 -0.483033 7.355949 6.490643 9 7 0 3.712654 4.225135 12.039496 10 6 0 3.095521 11.755708 5.439690 11 6 0 1.462560 12.152697 4.199067 12 6 0 -0.086752 10.392903 5.137862 13 6 0 -0.045012 9.172794 4.182604 14 6 0 -1.330227 8.307884 4.366045 15 6 0 -1.303498 7.079297 3.446900 16 6 0 -1.463211 7.860775 5.798678 17 6 0 -2.194706 7.255899 8.035754 18 6 0 -0.875988 7.013157 7.769640 19 6 0 2.938076 4.698420 11.320596 20 6 0 0.107490 6.424508 8.696824 21 6 0 -0.142972 6.372148 10.074303 22 6 0 0.779617 5.803982 10.938434 23 6 0 1.975777 5.285882 10.427734 24 6 0 2.242408 5.340305 9.055397 25 6 0 1.310188 5.907559 8.199313 26 6 0 0.060976 9.664509 2.744026 27 6 0 1.175189 9.353315 1.965698 28 6 0 1.265682 9.842699 0.671714 29 6 0 0.286419 10.641195 0.103394 30 6 0 -0.830071 10.957698 0.870892 31 6 0 -0.920393 10.467515 2.162835 32 1 0 4.075861 11.808428 5.891509 33 1 0 0.775109 12.536807 3.457753 34 1 0 0.974039 7.975503 5.303724 35 1 0 -2.195513 8.928136 4.118697 36 1 0 -2.751224 7.051367 8.938300 37 1 0 -1.057058 6.792747 10.479328 38 1 0 0.584426 5.766578 12.004073 39 1 0 3.171404 4.937529 8.667974 40 1 0 1.505827 5.947210 7.134047 41 1 0 1.965561 8.736563 2.373473 42 1 0 0.399754 11.002876 -0.911427 43 1 0 -1.629394 11.578484 0.483746 44 1 0 -0.934974 11.038176 4.903589 45 1 0 -0.171388 10.052854 6.171521 46 1 0 -0.415530 6.478926 3.655499 47 1 0 -2.191329 6.465059 3.611128 48 1 0 -1.283041 7.385929 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828158 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660595 4.226024 4.800401 0.000000 5 N 5.455257 3.838123 5.507741 2.827803 0.000000 6 N 5.987384 5.141114 6.077886 3.061671 1.348118 7 N 7.641787 5.254472 5.409424 4.440943 2.188837 8 N 2.555512 5.213992 7.458662 2.799585 4.384107 9 N 9.343841 12.639414 13.279060 9.057038 10.180095 10 C 7.260217 5.787332 5.977431 4.017285 2.082093 11 C 6.584131 3.950464 5.078029 3.766698 1.345158 12 C 4.072512 2.987900 5.803114 2.416295 1.449815 13 C 4.022192 2.863042 4.882980 1.405451 2.479355 14 C 2.842614 2.978205 5.882771 2.440607 3.840128 15 C 3.723260 3.831234 5.624571 2.928056 5.027437 16 C 1.734138 4.173687 7.184935 2.957887 4.272062 17 C 1.716966 6.252767 9.556593 5.014978 5.939346 18 C 2.539539 6.282229 8.832137 4.118080 5.355388 19 C 8.188734 11.525873 12.375352 8.027990 9.185195 20 C 3.984525 7.575263 9.555702 4.800775 6.068216 21 C 4.696682 8.645387 10.901416 6.118895 7.058574 22 C 6.071702 9.877413 11.715789 7.007542 7.969336 23 C 6.755382 10.156778 11.317760 6.807939 8.011002 24 C 6.293534 9.271142 10.030393 5.656827 7.155588 25 C 4.977565 7.949347 9.076215 4.519322 6.131931 26 C 5.240795 2.369273 3.620454 2.355725 2.961846 27 C 6.417436 3.621024 2.346354 2.650531 3.586604 28 C 7.575736 4.072242 1.343883 4.036205 4.584348 29 C 7.801797 3.615427 2.349590 4.946932 5.053998 30 C 6.868860 2.344345 3.607688 4.795048 4.629478 31 C 5.549003 1.353487 4.062822 3.679077 3.618732 32 H 8.065492 6.861447 6.600083 4.739156 3.123391 33 H 6.732167 3.330871 4.886776 4.254850 2.134255 34 H 4.165825 4.768316 5.749156 0.974487 3.208517 35 H 2.834385 2.249316 6.202166 3.358433 4.122749 36 H 2.452841 7.155903 10.634500 6.078693 6.864722 37 H 4.417749 8.636866 11.407302 6.614395 7.304950 38 H 6.771129 10.732038 12.757827 8.028028 8.818109 39 H 7.120634 9.729163 9.894315 5.846646 7.485697 40 H 4.918512 7.346165 8.078778 3.670810 5.633216 41 H 6.582532 4.511701 2.585917 2.263209 3.717502 42 H 8.834255 4.505995 2.589134 5.989905 6.016356 43 H 7.291725 2.556625 4.508636 5.761144 5.359467 44 H 4.094890 2.295667 6.138464 3.359539 2.079137 45 H 3.531264 3.836594 6.740431 2.705965 2.048108 46 H 4.207400 4.672495 5.544713 2.582348 5.136039 47 H 3.481066 4.401239 6.593749 3.918551 5.940805 48 H 4.619218 3.528290 4.881610 3.307204 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480048 6.441594 0.000000 9 N 9.224031 11.339143 7.628600 0.000000 10 C 1.319563 1.359513 5.767879 10.032339 0.000000 11 C 2.201658 1.320655 5.660870 11.374598 2.088853 12 C 2.435474 3.602588 3.348155 10.005468 3.474939 13 C 3.281383 4.363509 2.969821 10.016493 4.256132 14 C 4.615290 5.856736 2.477465 10.048947 5.712044 15 C 5.708678 6.852980 3.164502 10.350880 6.722456 16 C 4.747651 6.427099 1.301697 8.885677 6.006781 17 C 6.097362 8.073790 2.308074 7.753217 7.414468 18 C 5.302281 7.401652 1.381215 6.860055 6.610094 19 C 8.297631 10.464268 6.488057 1.157923 9.187772 20 C 5.691035 7.916390 2.466482 5.385898 6.925240 21 C 6.608406 8.853013 3.731772 4.830890 7.807061 22 C 7.329976 9.584222 4.877061 3.508247 8.427493 23 C 7.240731 9.463016 5.082480 2.596093 8.245790 24 C 6.413304 8.591785 4.250743 3.508571 7.413403 25 C 5.582536 7.775949 2.869325 4.832121 6.708486 26 C 3.968328 4.256370 4.434246 11.372216 4.565982 27 C 4.311152 4.309561 5.216733 11.585265 4.639805 28 C 5.375146 4.839157 6.565201 12.913990 5.453578 29 C 6.067586 5.298182 7.223700 13.977676 6.132638 30 C 5.829461 5.251090 6.683908 13.809470 6.076266 31 C 4.847124 4.748003 5.348182 12.569044 5.340860 32 H 2.099620 2.152030 6.400551 9.769135 1.080735 33 H 3.229964 2.150778 6.133729 12.302819 3.150000 34 H 3.214245 4.975270 1.978809 8.181436 4.336949 35 H 5.108548 6.101518 3.321218 10.943660 6.142901 36 H 6.973697 8.972727 3.350893 7.706278 8.279827 37 H 6.978681 9.172699 4.068945 5.637101 8.202003 38 H 8.164167 10.401714 5.836393 3.487564 9.233981 39 H 6.664955 8.738125 4.893305 3.488211 7.544213 40 H 5.159515 7.245770 2.520730 5.647924 6.255927 41 H 4.110637 4.391329 4.985258 10.809131 4.449015 42 H 7.004108 6.004910 8.298797 14.987978 6.940505 43 H 6.626236 5.929072 7.431471 14.701856 6.849643 44 H 3.264192 3.971176 4.035070 10.905922 4.128819 45 H 2.521355 4.196575 2.733543 9.136805 3.756060 46 H 5.583219 6.871264 2.968462 9.613162 6.584470 47 H 6.623729 7.853541 3.464617 10.531461 7.699701 48 H 6.029666 6.830773 4.169495 11.308935 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339591 1.550138 0.000000 14 C 4.755010 2.547397 1.559967 0.000000 15 C 5.827197 3.914053 2.551035 1.534591 0.000000 16 C 5.435024 2.956854 2.518805 1.506661 2.483360 17 C 7.216259 4.762567 4.810659 3.914174 4.677929 18 C 6.680769 4.355667 4.268652 3.669757 4.344332 19 C 10.414393 8.933248 8.936989 8.922579 9.254977 20 C 7.407981 5.334051 5.287203 4.936576 5.475521 21 C 8.397075 6.366952 6.524211 6.143358 6.765304 22 C 9.283946 7.446839 7.594086 7.342837 7.879649 23 C 9.285086 7.636650 7.628455 7.536991 7.918461 24 C 8.402428 6.804470 6.607903 6.600020 6.859503 25 C 7.418015 5.607337 5.350914 5.237107 5.548851 26 C 3.205100 2.506558 1.523983 2.531170 3.006517 27 C 3.592640 3.568735 2.536957 3.623769 3.675461 28 C 4.221027 4.698753 3.806972 4.768907 4.683881 29 C 4.521337 5.054382 4.348103 5.121335 5.137508 30 C 4.214372 4.367900 3.843128 4.414494 4.679952 31 C 3.558728 3.090520 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181556 6.618658 7.568243 33 H 1.081515 2.856903 3.537597 4.810532 5.839961 34 H 4.348318 2.645110 1.931031 2.509852 3.072158 35 H 4.877064 2.762447 2.165317 1.092984 2.159909 36 H 8.138788 5.719143 5.868618 4.950109 5.679098 37 H 8.632451 6.514129 6.807173 6.304165 7.042577 38 H 10.122834 8.306517 8.554174 8.274274 8.860739 39 H 8.657363 7.269001 6.957108 7.080294 7.202189 40 H 6.864696 5.126914 4.639021 4.612789 4.771686 41 H 3.905864 3.820641 2.739645 3.875090 3.819100 42 H 5.344979 6.099398 5.431038 6.173130 6.106600 43 H 4.867598 5.044417 4.688193 5.085132 5.397145 44 H 2.736179 1.091211 2.188950 2.810636 4.234440 45 H 3.312054 1.091443 2.178593 2.765424 4.188947 46 H 6.001197 4.198180 2.769846 2.164863 1.091992 47 H 6.785706 4.710427 3.502155 2.169655 1.092017 48 H 5.788059 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715931 3.024287 2.501934 3.721219 1.401042 22 C 5.973087 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539910 4.939348 3.765103 2.455014 2.421146 25 C 4.155700 3.758864 2.487233 3.722156 1.400441 26 C 3.861023 6.236336 5.758851 10.319753 6.777579 27 C 4.886775 7.252650 6.585547 10.596695 7.417948 28 C 6.136826 8.537851 7.935592 11.944002 8.799308 29 C 6.574815 8.974327 8.560676 12.968172 9.573897 30 C 5.854474 8.179290 7.946964 12.750443 9.092527 31 C 4.506562 6.813922 6.585654 11.490641 7.752127 32 H 6.802493 8.040108 7.144426 9.017858 7.252886 33 H 5.688170 7.593806 7.199250 11.311191 8.077981 34 H 2.489645 4.245323 3.229467 7.127375 3.830095 35 H 2.120816 4.259074 4.328704 9.803651 5.703615 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818104 2.734924 2.724660 4.588576 2.160808 38 H 6.861881 5.068453 4.649429 2.673530 3.405619 39 H 6.185296 5.879599 4.636445 2.673578 3.405806 40 H 3.776259 4.027368 2.685752 4.597608 2.150682 41 H 4.924988 7.180642 6.337440 9.864248 6.984468 42 H 7.639958 10.041072 9.638792 13.993271 10.647317 43 H 6.488257 8.719928 8.630996 13.624770 9.850628 44 H 3.343067 5.069813 4.941509 9.816873 6.063110 45 H 2.571581 3.923282 3.505739 8.053055 4.429427 46 H 2.756875 4.791220 4.174157 8.553981 5.068675 47 H 2.695099 4.494748 4.395880 9.426967 5.581265 48 H 3.437675 5.711752 5.399200 10.229383 6.521038 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086717 9.048658 7.955551 6.740575 27 C 8.739244 9.657341 9.422898 8.216267 7.123863 28 C 10.121151 11.043234 10.791141 9.566174 8.494236 29 C 10.854868 11.876024 11.752672 10.586014 9.433945 30 C 10.305442 11.423978 11.461915 10.391408 9.153707 31 C 8.942468 10.082148 10.175740 9.154180 7.887190 32 H 8.052792 8.508234 8.217743 7.430233 6.913405 33 H 9.089809 10.064369 10.129074 9.234513 8.167964 34 H 5.155278 6.041793 5.873076 4.756899 3.574049 35 H 6.798179 8.069730 8.394618 7.545773 6.169704 36 H 2.924862 4.245392 5.261168 5.279945 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130446 8.762330 7.500621 6.509469 42 H 11.934172 12.945733 12.796267 11.610240 10.478394 43 H 11.013362 12.183952 12.307599 11.286227 10.016511 44 H 7.009662 8.170432 8.489849 7.732982 6.498137 45 H 5.364709 6.456065 6.741638 6.029201 4.846697 46 H 6.425475 7.411145 7.280444 6.125357 4.893956 47 H 6.780636 7.934290 8.075974 7.110778 5.798523 48 H 7.825725 8.926573 8.915999 7.805423 6.523589 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533746 5.463833 6.245595 7.016023 7.070962 33 H 3.044584 3.538491 3.906520 3.883798 3.429583 34 H 3.199762 3.616800 5.002698 5.884059 5.638997 35 H 2.742938 4.022166 4.969707 5.021674 4.065930 36 H 7.287387 8.326636 9.605389 10.008481 9.166969 37 H 8.326579 9.166316 10.530271 11.147891 10.474750 38 H 10.060633 10.676267 12.062389 12.863781 12.365123 39 H 8.192208 8.270704 9.572494 10.686766 10.632437 40 H 5.931121 6.198606 7.549454 8.541108 8.353952 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990333 4.917399 4.969031 4.034864 45 H 3.457243 4.471195 5.688340 6.113747 5.417497 46 H 3.347503 3.694310 4.800460 5.516762 5.290111 47 H 4.007645 4.731058 5.656813 5.990287 5.435597 48 H 2.667872 3.178210 3.938817 4.281181 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376803 0.000000 33 H 2.972122 4.165174 0.000000 34 H 4.434431 4.965693 4.924700 0.000000 35 H 2.796608 7.125243 4.720588 3.515374 0.000000 36 H 7.805699 8.861245 8.518302 5.285997 5.201889 37 H 9.093221 8.517746 9.254922 5.684290 6.805409 38 H 11.009690 9.276719 10.904676 7.065822 8.938829 39 H 9.467861 7.465658 9.520381 5.037448 8.088552 40 H 7.143715 6.519421 7.581021 2.783318 5.628337 41 H 3.371838 5.125065 4.127311 3.185701 4.516309 42 H 3.388287 7.774485 4.645813 6.937066 6.028442 43 H 2.134542 7.864268 3.942681 6.556791 4.534060 44 H 2.799572 5.165050 2.694572 3.631033 2.580172 45 H 4.099088 4.604300 3.798739 2.525957 3.094537 46 H 4.288564 7.319558 6.176945 2.624365 3.062927 47 H 4.442127 8.545725 6.759394 3.894339 2.514834 48 H 3.111806 7.776623 5.647040 3.725723 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304745 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257415 8.866765 10.172355 7.450333 5.536688 42 H 11.070692 12.230977 13.937829 11.671992 9.566233 43 H 9.655711 11.096959 13.091875 11.581517 9.261067 44 H 5.955863 7.009097 8.973027 8.261406 6.070452 45 H 4.829031 5.474478 7.277505 6.600991 4.538261 46 H 5.804407 6.861100 8.438368 6.353496 4.009318 47 H 5.388507 6.968940 8.867594 7.527546 5.133040 48 H 6.710701 8.105495 9.918287 8.070948 5.680753 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966336 4.506569 0.000000 45 H 4.552399 7.169164 6.066639 1.778082 0.000000 46 H 3.522799 6.479786 6.126906 4.755451 4.377549 47 H 4.896045 6.910789 6.020249 4.915515 4.848510 48 H 3.518276 5.183747 4.622189 4.442341 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937708054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000001 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2833 2386. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 -0.000002972 -0.000001236 2 9 -0.000001019 -0.000001296 -0.000000225 3 9 0.000001038 0.000002908 0.000000901 4 8 0.000000534 0.000000783 0.000000201 5 7 -0.000002004 0.000000787 0.000000944 6 7 -0.000001953 0.000001171 0.000001019 7 7 -0.000002888 0.000002131 0.000001725 8 7 0.000000544 -0.000000926 -0.000000456 9 7 0.000001264 0.000001235 0.000000136 10 6 -0.000002708 0.000002427 0.000001735 11 6 -0.000002602 0.000001230 0.000001235 12 6 -0.000001484 -0.000000302 0.000000302 13 6 -0.000000120 0.000000008 0.000000149 14 6 0.000000663 -0.000001049 -0.000000626 15 6 0.000001803 -0.000000885 -0.000000875 16 6 0.000000441 -0.000001579 -0.000000730 17 6 0.000000192 -0.000002665 -0.000001118 18 6 0.000000431 -0.000001500 -0.000000794 19 6 0.000001194 0.000000769 0.000000056 20 6 0.000000597 -0.000000910 -0.000000588 21 6 0.000000200 -0.000001467 -0.000000626 22 6 0.000000289 -0.000000846 -0.000000468 23 6 0.000000959 0.000000188 -0.000000191 24 6 0.000001328 0.000000760 -0.000000190 25 6 0.000001266 0.000000145 -0.000000277 26 6 -0.000000019 0.000000405 0.000000144 27 6 0.000000566 0.000001449 0.000000449 28 6 0.000000479 0.000001881 0.000000617 29 6 0.000000099 0.000001211 0.000000456 30 6 -0.000000374 0.000000106 0.000000146 31 6 -0.000000471 -0.000000268 -0.000000050 32 1 -0.000002817 0.000002936 0.000002010 33 1 -0.000002570 0.000000848 0.000001061 34 1 0.000000452 0.000000597 0.000000057 35 1 0.000000104 -0.000001724 -0.000000764 36 1 0.000000030 -0.000003315 -0.000001380 37 1 -0.000000275 -0.000002277 -0.000000850 38 1 0.000000039 -0.000001291 -0.000000537 39 1 0.000001862 0.000001549 0.000000120 40 1 0.000001547 0.000000545 -0.000000183 41 1 0.000000847 0.000002043 0.000000609 42 1 0.000000128 0.000001511 0.000000615 43 1 -0.000000824 -0.000000455 0.000000055 44 1 -0.000001871 -0.000000920 0.000000144 45 1 -0.000001494 -0.000000543 0.000000163 46 1 0.000002279 -0.000000176 -0.000000721 47 1 0.000002308 -0.000001628 -0.000001332 48 1 0.000001963 -0.000000631 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000039 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 24 105 DE= 1.82D-11 DEPred=-4.29D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00230 0.00269 0.00437 0.00571 Eigenvalues --- 0.00728 0.00928 0.01066 0.01492 0.01649 Eigenvalues --- 0.01755 0.01838 0.01910 0.01998 0.02103 Eigenvalues --- 0.02144 0.02152 0.02169 0.02191 0.02197 Eigenvalues --- 0.02207 0.02210 0.02226 0.02234 0.02248 Eigenvalues --- 0.02259 0.02268 0.02290 0.02376 0.02486 Eigenvalues --- 0.02589 0.02729 0.02883 0.03671 0.04540 Eigenvalues --- 0.04852 0.05069 0.05133 0.05474 0.05570 Eigenvalues --- 0.05666 0.06020 0.06724 0.06970 0.07915 Eigenvalues --- 0.08331 0.08550 0.08948 0.09407 0.12650 Eigenvalues --- 0.14110 0.15531 0.15749 0.15885 0.15963 Eigenvalues --- 0.15981 0.15989 0.15995 0.16004 0.16010 Eigenvalues --- 0.16022 0.16051 0.16295 0.17837 0.17899 Eigenvalues --- 0.19095 0.20038 0.21911 0.22009 0.22089 Eigenvalues --- 0.22836 0.22959 0.23267 0.23617 0.23789 Eigenvalues --- 0.24478 0.24521 0.24708 0.24972 0.25020 Eigenvalues --- 0.25169 0.25523 0.25924 0.26604 0.27662 Eigenvalues --- 0.29213 0.29894 0.30427 0.31016 0.33213 Eigenvalues --- 0.33450 0.33954 0.34480 0.34567 0.34606 Eigenvalues --- 0.34684 0.34972 0.35200 0.35435 0.35477 Eigenvalues --- 0.35504 0.35547 0.35569 0.35587 0.35650 Eigenvalues --- 0.35858 0.36010 0.36321 0.37285 0.38524 Eigenvalues --- 0.38729 0.39305 0.40712 0.42062 0.42559 Eigenvalues --- 0.43056 0.44485 0.45550 0.45795 0.46369 Eigenvalues --- 0.46718 0.47136 0.47436 0.47537 0.48055 Eigenvalues --- 0.49262 0.49890 0.50125 0.51300 0.52160 Eigenvalues --- 0.53391 0.54143 0.55939 0.58477 0.62036 Eigenvalues --- 0.64832 0.68234 1.29868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-3.05448001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45414747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -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 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.270108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947356 6.664805 2 9 0 -2.011676 10.803066 2.889773 3 9 0 2.350254 9.529785 -0.057536 4 8 0 1.107035 8.410680 4.442004 5 7 0 1.134225 11.170545 5.057574 6 7 0 2.182601 10.901232 5.861189 7 7 0 2.702047 12.555231 4.412913 8 7 0 -0.483032 7.355940 6.490639 9 7 0 3.712648 4.225151 12.039511 10 6 0 3.095525 11.755711 5.439664 11 6 0 1.462534 12.152717 4.199086 12 6 0 -0.086744 10.392888 5.137869 13 6 0 -0.045007 9.172785 4.182603 14 6 0 -1.330223 8.307876 4.366040 15 6 0 -1.303494 7.079291 3.446892 16 6 0 -1.463210 7.860764 5.798672 17 6 0 -2.194709 7.255886 8.035746 18 6 0 -0.875990 7.013148 7.769636 19 6 0 2.938071 4.698432 11.320608 20 6 0 0.107487 6.424504 8.696824 21 6 0 -0.142964 6.372177 10.074305 22 6 0 0.779625 5.804017 10.938441 23 6 0 1.975772 5.285889 10.427741 24 6 0 2.242393 5.340278 9.055400 25 6 0 1.310173 5.907527 8.199312 26 6 0 0.060980 9.664508 2.744028 27 6 0 1.175192 9.353317 1.965696 28 6 0 1.265684 9.842708 0.671715 29 6 0 0.286421 10.641210 0.103401 30 6 0 -0.830066 10.957711 0.870903 31 6 0 -0.920387 10.467521 2.162843 32 1 0 4.075874 11.808428 5.891464 33 1 0 0.775064 12.536840 3.457797 34 1 0 0.974045 7.975490 5.303716 35 1 0 -2.195508 8.928129 4.118692 36 1 0 -2.751229 7.051352 8.938291 37 1 0 -1.057040 6.792800 10.479330 38 1 0 0.584443 5.766638 12.004083 39 1 0 3.171380 4.937480 8.667978 40 1 0 1.505804 5.947153 7.134044 41 1 0 1.965563 8.736561 2.373467 42 1 0 0.399756 11.002897 -0.911418 43 1 0 -1.629389 11.578501 0.483762 44 1 0 -0.934971 11.038158 4.903606 45 1 0 -0.171370 10.052833 6.171527 46 1 0 -0.415528 6.478917 3.655492 47 1 0 -2.191328 6.465055 3.611114 48 1 0 -1.283033 7.385926 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828155 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660599 4.226025 4.800401 0.000000 5 N 5.455262 3.838111 5.507737 2.827812 0.000000 6 N 5.987405 5.141101 6.077852 3.061663 1.348118 7 N 7.641791 5.254448 5.409436 4.440970 2.188837 8 N 2.555513 5.213988 7.458667 2.799589 4.384109 9 N 9.343840 12.639405 13.279073 9.057040 10.180089 10 C 7.260234 5.787312 5.977406 4.017294 2.082093 11 C 6.584126 3.950443 5.078056 3.766727 1.345158 12 C 4.072512 2.987899 5.803115 2.416296 1.449815 13 C 4.022193 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978207 5.882771 2.440607 3.840129 15 C 3.723259 3.831240 5.624572 2.928053 5.027438 16 C 1.734138 4.173685 7.184936 2.957890 4.272065 17 C 1.716966 6.252761 9.556596 5.014982 5.939349 18 C 2.539539 6.282223 8.832142 4.118084 5.355389 19 C 8.188733 11.525863 12.375365 8.027993 9.185189 20 C 3.984525 7.575255 9.555709 4.800779 6.068215 21 C 4.696682 8.645366 10.901414 6.118890 7.058551 22 C 6.071701 9.877394 11.715790 7.007538 7.969314 23 C 6.755380 10.156769 11.317771 6.807942 8.010997 24 C 6.293532 9.271145 10.030414 5.656840 7.155604 25 C 4.977563 7.949352 9.076236 4.519337 6.131952 26 C 5.240794 2.369273 3.620454 2.355725 2.961840 27 C 6.417436 3.621024 2.346354 2.650530 3.586601 28 C 7.575735 4.072242 1.343883 4.036205 4.584341 29 C 7.801794 3.615427 2.349590 4.946932 5.053987 30 C 6.868857 2.344345 3.607688 4.795048 4.629465 31 C 5.549000 1.353488 4.062822 3.679077 3.618721 32 H 8.065515 6.861427 6.600044 4.739160 3.123391 33 H 6.732150 3.330848 4.886836 4.254887 2.134255 34 H 4.165831 4.768316 5.749157 0.974487 3.208523 35 H 2.834385 2.249316 6.202163 3.358433 4.122748 36 H 2.452842 7.155897 10.634503 6.078698 6.864726 37 H 4.417749 8.636836 11.407290 6.614382 7.304911 38 H 6.771130 10.732012 12.757821 8.028019 8.818076 39 H 7.120633 9.729174 9.894347 5.846666 7.485728 40 H 4.918510 7.346182 8.078810 3.670840 5.633260 41 H 6.582534 4.511701 2.585917 2.263209 3.717503 42 H 8.834252 4.505995 2.589134 5.989905 6.016345 43 H 7.291720 2.556625 4.508636 5.761144 5.359453 44 H 4.094878 2.295667 6.138471 3.359540 2.079135 45 H 3.531273 3.836598 6.740429 2.705963 2.048109 46 H 4.207397 4.672502 5.544720 2.582345 5.136043 47 H 3.481065 4.401243 6.593749 3.918549 5.940806 48 H 4.619218 3.528299 4.881607 3.307197 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480057 6.441607 0.000000 9 N 9.224031 11.339159 7.628600 0.000000 10 C 1.319563 1.359513 5.767894 10.032355 0.000000 11 C 2.201658 1.320655 5.660876 11.374602 2.088853 12 C 2.435475 3.602588 3.348147 10.005449 3.474940 13 C 3.281375 4.363518 2.969819 10.016489 4.256131 14 C 4.615290 5.856741 2.477466 10.048947 5.712047 15 C 5.708672 6.852990 3.164505 10.350889 6.722456 16 C 4.747662 6.427107 1.301697 8.885677 6.006793 17 C 6.097384 8.073797 2.308074 7.753216 7.414489 18 C 5.302296 7.401663 1.381215 6.860055 6.610113 19 C 8.297633 10.464284 6.488057 1.157923 9.187789 20 C 5.691047 7.916403 2.466482 5.385898 6.925260 21 C 6.608399 8.853000 3.731768 4.830890 7.807057 22 C 7.329968 9.584211 4.877059 3.508247 8.427491 23 C 7.240736 9.463032 5.082480 2.596094 8.245808 24 C 6.413328 8.591829 4.250745 3.508571 7.413445 25 C 5.582566 7.775995 2.869329 4.832121 6.708531 26 C 3.968307 4.256370 4.434246 11.372216 4.565966 27 C 4.311124 4.309572 5.216736 11.585271 4.639788 28 C 5.375114 4.839161 6.565204 12.913998 5.453553 29 C 6.067556 5.298171 7.223702 13.977680 6.132608 30 C 5.829435 5.251069 6.683908 13.809468 6.076237 31 C 4.847104 4.747987 5.348181 12.569040 5.340838 32 H 2.099620 2.152030 6.400569 9.769160 1.080735 33 H 3.229964 2.150778 6.133732 12.302820 3.150000 34 H 3.214243 4.975294 1.978813 8.181438 4.336961 35 H 5.108549 6.101514 3.321217 10.943659 6.142900 36 H 6.973723 8.972733 3.350893 7.706275 8.279850 37 H 6.978661 9.172663 4.068938 5.637101 8.201982 38 H 8.164148 10.401687 5.836389 3.487564 9.233965 39 H 6.664990 8.738191 4.893310 3.488211 7.544272 40 H 5.159565 7.245843 2.520738 5.647924 6.255995 41 H 4.110610 4.391354 4.985262 10.809141 4.449005 42 H 7.004076 6.004897 8.298799 14.987983 6.940472 43 H 6.626212 5.929044 7.431469 14.701851 6.849612 44 H 3.264195 3.971169 4.035054 10.905896 4.128818 45 H 2.521363 4.196575 2.733532 9.136778 3.756064 46 H 5.583212 6.871284 2.968465 9.613172 6.584476 47 H 6.623727 7.853549 3.464623 10.531475 7.699704 48 H 6.029651 6.830779 4.169498 11.308943 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956851 2.518805 1.506662 2.483360 17 C 7.216256 4.762561 4.810659 3.914175 4.677931 18 C 6.680771 4.355657 4.268650 3.669757 4.344336 19 C 10.414396 8.933230 8.936985 8.922580 9.254986 20 C 7.407984 5.334038 5.287201 4.936576 5.475527 21 C 8.397051 6.366921 6.524198 6.143355 6.765312 22 C 9.283925 7.446809 7.594074 7.342834 7.879658 23 C 9.285090 7.636633 7.628451 7.536991 7.918469 24 C 8.402458 6.804470 6.607910 6.600025 6.859508 25 C 7.418047 5.607341 5.350923 5.237112 5.548855 26 C 3.205110 2.506558 1.523983 2.531170 3.006519 27 C 3.592665 3.568736 2.536958 3.623769 3.675462 28 C 4.221047 4.698754 3.806972 4.768907 4.683882 29 C 4.521341 5.054382 4.348103 5.121335 5.137511 30 C 4.214364 4.367900 3.843128 4.414495 4.679957 31 C 3.558720 3.090520 2.553833 3.112251 3.643577 32 H 3.132447 4.460836 5.181552 6.618661 7.568241 33 H 1.081515 2.856902 3.537616 4.810538 5.839980 34 H 4.348340 2.645107 1.931030 2.509853 3.072158 35 H 4.877059 2.762449 2.165317 1.092984 2.159909 36 H 8.138783 5.719139 5.868619 4.950110 5.679100 37 H 8.632406 6.514085 6.807151 6.304157 7.042585 38 H 10.122797 8.306478 8.554156 8.274269 8.860750 39 H 8.657413 7.269011 6.957122 7.080301 7.202194 40 H 6.864756 5.126937 4.639043 4.612798 4.771686 41 H 3.905899 3.820642 2.739645 3.875090 3.819099 42 H 5.344982 6.099399 5.431038 6.173129 6.106604 43 H 4.867581 5.044417 4.688193 5.085132 5.397151 44 H 2.736169 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178594 2.765429 4.188949 46 H 6.001218 4.198179 2.769848 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939345 3.765103 2.455015 2.421146 25 C 4.155703 3.758860 2.487233 3.722156 1.400442 26 C 3.861023 6.236335 5.758851 10.319752 6.777578 27 C 4.886777 7.252652 6.585549 10.596701 7.417953 28 C 6.136827 8.537852 7.935594 11.944009 8.799312 29 C 6.574815 8.974325 8.560677 12.968175 9.573898 30 C 5.854473 8.179287 7.946962 12.750441 9.092525 31 C 4.506561 6.813919 6.585651 11.490637 7.752123 32 H 6.802508 8.040137 7.144452 9.017884 7.252915 33 H 5.688168 7.593790 7.199244 11.311191 8.077977 34 H 2.489649 4.245330 3.229472 7.127376 3.830099 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818099 2.734930 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673530 3.405619 39 H 6.185300 5.879595 4.636445 2.673578 3.405806 40 H 3.776264 4.027363 2.685752 4.597609 2.150682 41 H 4.924991 7.180645 6.337445 9.864258 6.984475 42 H 7.639957 10.041070 9.638793 13.993276 10.647319 43 H 6.488255 8.719922 8.630992 13.624766 9.850624 44 H 3.343055 5.069795 4.941489 9.816847 6.063087 45 H 2.571583 3.923280 3.505728 8.053028 4.429408 46 H 2.756875 4.791221 4.174160 8.553991 5.068681 47 H 2.695101 4.494752 4.395887 9.426981 5.581275 48 H 3.437675 5.711754 5.399203 10.229390 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038284 9.086707 9.048657 7.955562 6.740588 27 C 8.739238 9.657337 9.422904 8.216284 7.123880 28 C 10.121145 11.043230 10.791148 9.566191 8.494254 29 C 10.854858 11.876016 11.752675 10.586028 9.433960 30 C 10.305428 11.423965 11.461913 10.391418 9.153719 31 C 8.942453 10.082134 10.175736 9.154188 7.887199 32 H 8.052799 8.508242 8.217770 7.430283 6.913457 33 H 9.089776 10.064341 10.129073 9.234540 8.167993 34 H 5.155273 6.041789 5.873078 4.756910 3.574064 35 H 6.798173 8.069725 8.394617 7.545776 6.169708 36 H 2.924868 4.245394 5.261165 5.279938 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327011 9.130446 8.762339 7.500641 6.509489 42 H 11.934162 12.945725 12.796271 11.610256 10.478409 43 H 11.013346 12.183937 12.307594 11.286235 10.016521 44 H 7.009621 8.170392 8.489823 7.732974 6.498133 45 H 5.364673 6.456028 6.741612 6.029192 4.846694 46 H 6.425485 7.411156 7.280453 6.125362 4.893959 47 H 6.780653 7.934308 8.075987 7.110785 5.798526 48 H 7.825731 8.926580 8.916006 7.805428 6.523593 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463807 6.245559 7.015984 7.070927 33 H 3.044614 3.538543 3.906572 3.883832 3.429594 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969704 5.021671 4.065928 36 H 7.287386 8.326638 9.605390 10.008480 9.166965 37 H 8.326558 9.166300 10.530255 11.147871 10.474725 38 H 10.060617 10.676257 12.062379 12.863766 12.365103 39 H 8.192226 8.270730 9.572521 10.686791 10.632457 40 H 5.931146 6.198635 7.549484 8.541136 8.353976 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969037 4.034870 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347509 3.694317 4.800467 5.516771 5.290120 47 H 4.007646 4.731058 5.656813 5.990288 5.435599 48 H 2.667873 3.178208 3.938817 4.281184 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965703 4.924726 0.000000 35 H 2.796606 7.125242 4.720580 3.515376 0.000000 36 H 7.805696 8.861278 8.518283 5.286003 5.201889 37 H 9.093195 8.517737 9.254865 5.684280 6.805398 38 H 11.009669 9.276714 10.904631 7.065814 8.938822 39 H 9.467877 7.465726 9.520430 5.037464 8.088558 40 H 7.143737 6.519494 7.581079 2.783347 5.628346 41 H 3.371838 5.125045 4.127370 3.185702 4.516306 42 H 3.388287 7.774441 4.645845 6.937066 6.028438 43 H 2.134542 7.864232 3.942676 6.556791 4.534058 44 H 2.799576 5.165051 2.694556 3.631029 2.580168 45 H 4.099090 4.604306 3.798732 2.525950 3.094547 46 H 4.288571 7.319560 6.176975 2.624364 3.062927 47 H 4.442129 8.545727 6.759405 3.894341 2.514833 48 H 3.111812 7.776611 5.647063 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709169 2.464214 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866755 10.172349 7.450361 5.536720 42 H 11.070690 12.230957 13.937815 11.672018 9.566261 43 H 9.655706 11.096931 13.091852 11.581534 9.261089 44 H 5.955846 7.009041 8.972977 8.261410 6.070467 45 H 4.829031 5.474431 7.277460 6.600991 4.538277 46 H 5.804407 6.861109 8.438380 6.353500 4.009317 47 H 5.388510 6.968960 8.867616 7.527549 5.133035 48 H 6.710703 8.105500 9.918294 8.070953 5.680755 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966343 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522803 6.479795 6.126914 4.755448 4.377547 47 H 4.896044 6.910790 6.020252 4.915510 4.848514 48 H 3.518270 5.183750 4.622197 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935436398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000032 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2394 70. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000002974 -0.000001242 2 9 -0.000000963 -0.000001338 -0.000000257 3 9 0.000001037 0.000002907 0.000000909 4 8 0.000000427 0.000000891 0.000000330 5 7 -0.000002222 0.000000793 0.000000940 6 7 -0.000002016 0.000001426 0.000001108 7 7 -0.000002854 0.000002007 0.000001707 8 7 0.000000582 -0.000000852 -0.000000650 9 7 0.000001247 0.000001276 0.000000121 10 6 -0.000002593 0.000002384 0.000001718 11 6 -0.000002557 0.000001146 0.000001243 12 6 -0.000001248 -0.000000278 0.000000209 13 6 -0.000000206 -0.000000021 -0.000000048 14 6 0.000000601 -0.000001023 -0.000000583 15 6 0.000001816 -0.000000872 -0.000000854 16 6 0.000000445 -0.000001610 -0.000000749 17 6 0.000000114 -0.000002623 -0.000001133 18 6 0.000000484 -0.000001555 -0.000000730 19 6 0.000001168 0.000000728 0.000000013 20 6 0.000000639 -0.000000931 -0.000000532 21 6 0.000000185 -0.000001479 -0.000000707 22 6 0.000000384 -0.000000900 -0.000000530 23 6 0.000001008 0.000000173 -0.000000165 24 6 0.000001352 0.000000741 -0.000000023 25 6 0.000001181 0.000000209 -0.000000270 26 6 -0.000000001 0.000000417 0.000000112 27 6 0.000000496 0.000001476 0.000000490 28 6 0.000000511 0.000001873 0.000000615 29 6 0.000000141 0.000001174 0.000000442 30 6 -0.000000455 0.000000090 0.000000217 31 6 -0.000000507 -0.000000242 0.000000040 32 1 -0.000002822 0.000002941 0.000002012 33 1 -0.000002595 0.000000849 0.000001060 34 1 0.000000535 0.000000525 0.000000120 35 1 0.000000129 -0.000001726 -0.000000765 36 1 0.000000023 -0.000003299 -0.000001387 37 1 -0.000000286 -0.000002308 -0.000000874 38 1 0.000000033 -0.000001322 -0.000000541 39 1 0.000001846 0.000001595 0.000000143 40 1 0.000001535 0.000000589 -0.000000206 41 1 0.000000861 0.000002049 0.000000589 42 1 0.000000131 0.000001520 0.000000588 43 1 -0.000000817 -0.000000449 0.000000042 44 1 -0.000001887 -0.000000897 0.000000120 45 1 -0.000001487 -0.000000617 0.000000211 46 1 0.000002284 -0.000000202 -0.000000727 47 1 0.000002294 -0.000001646 -0.000001323 48 1 0.000001965 -0.000000614 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001255 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 0.000000039 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 24 106 DE= -1.96D-11 DEPred=-1.27D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00126 0.00265 0.00333 0.00438 0.00704 Eigenvalues --- 0.00741 0.00965 0.01099 0.01488 0.01652 Eigenvalues --- 0.01753 0.01786 0.01897 0.01999 0.02103 Eigenvalues --- 0.02145 0.02152 0.02172 0.02191 0.02196 Eigenvalues --- 0.02207 0.02210 0.02227 0.02234 0.02247 Eigenvalues --- 0.02258 0.02269 0.02287 0.02381 0.02486 Eigenvalues --- 0.02537 0.02738 0.02871 0.03643 0.04554 Eigenvalues --- 0.04874 0.05130 0.05243 0.05419 0.05574 Eigenvalues --- 0.05665 0.06040 0.06723 0.06964 0.07956 Eigenvalues --- 0.08527 0.08569 0.08950 0.09470 0.12572 Eigenvalues --- 0.14230 0.15614 0.15820 0.15897 0.15953 Eigenvalues --- 0.15985 0.15988 0.15995 0.16004 0.16011 Eigenvalues --- 0.16019 0.16050 0.16327 0.17805 0.17917 Eigenvalues --- 0.19153 0.20147 0.21895 0.22029 0.22160 Eigenvalues --- 0.22822 0.23004 0.23230 0.23640 0.23750 Eigenvalues --- 0.24454 0.24514 0.24715 0.24960 0.25008 Eigenvalues --- 0.25146 0.25512 0.25924 0.26595 0.27720 Eigenvalues --- 0.29261 0.30140 0.30452 0.30980 0.33279 Eigenvalues --- 0.33463 0.33985 0.34507 0.34559 0.34627 Eigenvalues --- 0.34678 0.34990 0.35181 0.35436 0.35479 Eigenvalues --- 0.35503 0.35546 0.35568 0.35609 0.35655 Eigenvalues --- 0.35861 0.36034 0.36297 0.37412 0.38465 Eigenvalues --- 0.39046 0.39206 0.40742 0.42101 0.42548 Eigenvalues --- 0.43237 0.44531 0.45622 0.45800 0.46263 Eigenvalues --- 0.46752 0.47149 0.47297 0.47567 0.48055 Eigenvalues --- 0.49188 0.50017 0.50073 0.52092 0.52463 Eigenvalues --- 0.53364 0.54109 0.56006 0.58583 0.62220 Eigenvalues --- 0.64962 0.68225 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.85919506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25894563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 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0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.344914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947353 6.664805 2 9 0 -2.011677 10.803067 2.889773 3 9 0 2.350250 9.529781 -0.057538 4 8 0 1.107032 8.410680 4.442004 5 7 0 1.134229 11.170543 5.057573 6 7 0 2.182600 10.901231 5.861196 7 7 0 2.702061 12.555216 4.412910 8 7 0 -0.483033 7.355944 6.490641 9 7 0 3.712652 4.225157 12.039511 10 6 0 3.095529 11.755703 5.439670 11 6 0 1.462547 12.152707 4.199080 12 6 0 -0.086744 10.392891 5.137867 13 6 0 -0.045008 9.172786 4.182602 14 6 0 -1.330225 8.307879 4.366042 15 6 0 -1.303500 7.079295 3.446893 16 6 0 -1.463211 7.860767 5.798673 17 6 0 -2.194711 7.255883 8.035746 18 6 0 -0.875991 7.013149 7.769637 19 6 0 2.938074 4.698437 11.320608 20 6 0 0.107487 6.424505 8.696824 21 6 0 -0.142972 6.372160 10.074303 22 6 0 0.779618 5.804001 10.938439 23 6 0 1.975775 5.285892 10.427742 24 6 0 2.242404 5.340300 9.055403 25 6 0 1.310183 5.907548 8.199315 26 6 0 0.060978 9.664508 2.744027 27 6 0 1.175189 9.353315 1.965694 28 6 0 1.265680 9.842706 0.671714 29 6 0 0.286418 10.641208 0.103400 30 6 0 -0.830069 10.957710 0.870902 31 6 0 -0.920389 10.467521 2.162842 32 1 0 4.075877 11.808419 5.891475 33 1 0 0.775083 12.536828 3.457784 34 1 0 0.974043 7.975492 5.303717 35 1 0 -2.195510 8.928134 4.118696 36 1 0 -2.751231 7.051348 8.938290 37 1 0 -1.057056 6.792767 10.479327 38 1 0 0.584429 5.766607 12.004079 39 1 0 3.171398 4.937518 8.667982 40 1 0 1.505821 5.947189 7.134049 41 1 0 1.965560 8.736559 2.373465 42 1 0 0.399753 11.002894 -0.911420 43 1 0 -1.629391 11.578501 0.483762 44 1 0 -0.934968 11.038164 4.903601 45 1 0 -0.171372 10.052837 6.171525 46 1 0 -0.415535 6.478919 3.655491 47 1 0 -2.191334 6.465060 3.611117 48 1 0 -1.283040 7.385930 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828157 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660599 4.226024 4.800402 0.000000 5 N 5.455267 3.838113 5.507737 2.827809 0.000000 6 N 5.987405 5.141103 6.077861 3.061665 1.348118 7 N 7.641796 5.254454 5.409431 4.440962 2.188837 8 N 2.555512 5.213987 7.458667 2.799587 4.384106 9 N 9.343841 12.639404 13.279073 9.057040 10.180084 10 C 7.260236 5.787317 5.977414 4.017292 2.082093 11 C 6.584134 3.950448 5.078046 3.766719 1.345158 12 C 4.072518 2.987898 5.803114 2.416295 1.449815 13 C 4.022195 2.863041 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723255 3.831237 5.624572 2.928054 5.027437 16 C 1.734138 4.173685 7.184936 2.957889 4.272065 17 C 1.716966 6.252763 9.556596 5.014982 5.939353 18 C 2.539539 6.282224 8.832142 4.118084 5.355390 19 C 8.188734 11.525863 12.375364 8.027992 9.185185 20 C 3.984525 7.575255 9.555709 4.800778 6.068214 21 C 4.696682 8.645373 10.901419 6.118895 7.058563 22 C 6.071701 9.877399 11.715794 7.007542 7.969323 23 C 6.755381 10.156769 11.317770 6.807941 8.010994 24 C 6.293533 9.271139 10.030408 5.656833 7.155587 25 C 4.977564 7.949345 9.076229 4.519328 6.131934 26 C 5.240796 2.369273 3.620454 2.355725 2.961841 27 C 6.417437 3.621024 2.346354 2.650531 3.586601 28 C 7.575735 4.072242 1.343883 4.036206 4.584342 29 C 7.801795 3.615427 2.349590 4.946933 5.053989 30 C 6.868859 2.344345 3.607688 4.795049 4.629468 31 C 5.549002 1.353487 4.062822 3.679077 3.618723 32 H 8.065515 6.861432 6.600056 4.739159 3.123391 33 H 6.732161 3.330854 4.886816 4.254876 2.134255 34 H 4.165831 4.768315 5.749158 0.974487 3.208520 35 H 2.834386 2.249315 6.202164 3.358433 4.122747 36 H 2.452842 7.155899 10.634503 6.078698 6.864731 37 H 4.417749 8.636847 11.407300 6.614392 7.304934 38 H 6.771129 10.732020 12.757829 8.028027 8.818092 39 H 7.120634 9.729164 9.894335 5.846653 7.485701 40 H 4.918512 7.346170 8.078797 3.670821 5.633228 41 H 6.582534 4.511701 2.585917 2.263210 3.717502 42 H 8.834254 4.505995 2.589134 5.989905 6.016347 43 H 7.291722 2.556625 4.508636 5.761144 5.359456 44 H 4.094889 2.295664 6.138467 3.359539 2.079135 45 H 3.531278 3.836595 6.740430 2.705964 2.048108 46 H 4.207393 4.672499 5.544719 2.582346 5.136042 47 H 3.481058 4.401240 6.593749 3.918550 5.940806 48 H 4.619215 3.528296 4.881608 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480051 6.441601 0.000000 9 N 9.224023 11.339146 7.628601 0.000000 10 C 1.319563 1.359513 5.767888 10.032341 0.000000 11 C 2.201658 1.320655 5.660872 11.374594 2.088853 12 C 2.435474 3.602589 3.348147 10.005450 3.474940 13 C 3.281377 4.363515 2.969819 10.016489 4.256132 14 C 4.615290 5.856739 2.477466 10.048948 5.712046 15 C 5.708674 6.852987 3.164507 10.350892 6.722457 16 C 4.747660 6.427106 1.301697 8.885678 6.006790 17 C 6.097383 8.073800 2.308074 7.753217 7.414488 18 C 5.302293 7.401661 1.381215 6.860055 6.610109 19 C 8.297625 10.464272 6.488058 1.157923 9.187776 20 C 5.691041 7.916397 2.466482 5.385898 6.925252 21 C 6.608407 8.853009 3.731770 4.830890 7.807065 22 C 7.329974 9.584217 4.877060 3.508247 8.427495 23 C 7.240728 9.463021 5.082481 2.596094 8.245796 24 C 6.413306 8.591801 4.250744 3.508571 7.413417 25 C 5.582543 7.775968 2.869327 4.832122 6.708504 26 C 3.968313 4.256370 4.434246 11.372215 4.565971 27 C 4.311131 4.309568 5.216736 11.585271 4.639793 28 C 5.375123 4.839158 6.565203 12.913997 5.453560 29 C 6.067564 5.298173 7.223701 13.977679 6.132617 30 C 5.829442 5.251075 6.683907 13.809468 6.076245 31 C 4.847109 4.747991 5.348181 12.569040 5.340844 32 H 2.099620 2.152030 6.400562 9.769142 1.080735 33 H 3.229964 2.150778 6.133729 12.302814 3.150000 34 H 3.214241 4.975285 1.978812 8.181437 4.336956 35 H 5.108548 6.101515 3.321217 10.943659 6.142900 36 H 6.973722 8.972738 3.350893 7.706277 8.279850 37 H 6.978680 9.172687 4.068941 5.637101 8.202002 38 H 8.164161 10.401703 5.836391 3.487564 9.233978 39 H 6.664957 8.738149 4.893308 3.488211 7.544230 40 H 5.159527 7.245800 2.520734 5.647925 6.255952 41 H 4.110618 4.391345 4.985262 10.809140 4.449008 42 H 7.004085 6.004899 8.298799 14.987983 6.940481 43 H 6.626218 5.929052 7.431469 14.701851 6.849621 44 H 3.264194 3.971171 4.035057 10.905899 4.128818 45 H 2.521361 4.196575 2.733533 9.136781 3.756063 46 H 5.583214 6.871279 2.968468 9.613176 6.584475 47 H 6.623728 7.853546 3.464625 10.531479 7.699704 48 H 6.029655 6.830776 4.169499 11.308946 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518805 1.506662 2.483360 17 C 7.216262 4.762567 4.810661 3.914175 4.677928 18 C 6.680771 4.355661 4.268651 3.669757 4.344336 19 C 10.414389 8.933231 8.936985 8.922580 9.254989 20 C 7.407981 5.334040 5.287201 4.936577 5.475528 21 C 8.397063 6.366934 6.524205 6.143357 6.765311 22 C 9.283934 7.446820 7.594080 7.342836 7.879658 23 C 9.285084 7.636635 7.628452 7.536992 7.918471 24 C 8.402437 6.804461 6.607904 6.600024 6.859513 25 C 7.418026 5.607332 5.350916 5.237111 5.548860 26 C 3.205107 2.506558 1.523983 2.531170 3.006518 27 C 3.592657 3.568735 2.536958 3.623769 3.675462 28 C 4.221039 4.698753 3.806972 4.768907 4.683882 29 C 4.521339 5.054381 4.348103 5.121335 5.137510 30 C 4.214365 4.367899 3.843128 4.414494 4.679955 31 C 3.558722 3.090519 2.553832 3.112251 3.643575 32 H 3.132447 4.460836 5.181554 6.618660 7.568242 33 H 1.081515 2.856902 3.537610 4.810536 5.839974 34 H 4.348332 2.645107 1.931030 2.509854 3.072160 35 H 4.877060 2.762448 2.165316 1.092984 2.159909 36 H 8.138791 5.719145 5.868621 4.950110 5.679097 37 H 8.632431 6.514107 6.807163 6.304161 7.042581 38 H 10.122815 8.306494 8.554165 8.274272 8.860748 39 H 8.657380 7.268996 6.957112 7.080299 7.202201 40 H 6.864720 5.126916 4.639029 4.612795 4.771694 41 H 3.905888 3.820641 2.739645 3.875090 3.819101 42 H 5.344980 6.099398 5.431038 6.173129 6.106603 43 H 4.867585 5.044415 4.688193 5.085132 5.397148 44 H 2.736172 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178594 2.765427 4.188948 46 H 6.001212 4.198180 2.769848 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092018 48 H 5.788066 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236337 5.758852 10.319752 6.777579 27 C 4.886777 7.252653 6.585550 10.596700 7.417952 28 C 6.136827 8.537853 7.935594 11.944009 8.799312 29 C 6.574815 8.974327 8.560677 12.968175 9.573898 30 C 5.854473 8.179288 7.946963 12.750441 9.092525 31 C 4.506561 6.813920 6.585651 11.490637 7.752124 32 H 6.802504 8.040134 7.144445 9.017867 7.252904 33 H 5.688170 7.593800 7.199247 11.311185 8.077977 34 H 2.489648 4.245329 3.229472 7.127376 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734926 2.724660 4.588577 2.160808 38 H 6.861879 5.068454 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776262 4.027366 2.685752 4.597609 2.150682 41 H 4.924991 7.180646 6.337446 9.864257 6.984475 42 H 7.639958 10.041071 9.638793 13.993275 10.647319 43 H 6.488255 8.719924 8.630992 13.624766 9.850625 44 H 3.343060 5.069806 4.941496 9.816851 6.063093 45 H 2.571583 3.923286 3.505732 8.053031 4.429412 46 H 2.756874 4.791218 4.174160 8.553994 5.068683 47 H 2.695100 4.494748 4.395886 9.426984 5.581276 48 H 3.437675 5.711752 5.399203 10.229393 6.521043 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038290 9.086712 9.048657 7.955556 6.740581 27 C 8.739243 9.657342 9.422903 8.216277 7.123873 28 C 10.121150 11.043235 10.791147 9.566185 8.494247 29 C 10.854863 11.876021 11.752674 10.586022 9.433953 30 C 10.305434 11.423970 11.461913 10.391412 9.153712 31 C 8.942459 10.082139 10.175736 9.154182 7.887193 32 H 8.052804 8.508243 8.217755 7.430251 6.913427 33 H 9.089790 10.064352 10.129069 9.234521 8.167974 34 H 5.155278 6.041793 5.873078 4.756903 3.574055 35 H 6.798175 8.069727 8.394617 7.545774 6.169706 36 H 2.924865 4.245393 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130451 8.762338 7.500634 6.509481 42 H 11.934168 12.945730 12.796270 11.610250 10.478403 43 H 11.013352 12.183942 12.307594 11.286230 10.016515 44 H 7.009637 8.170406 8.489828 7.732968 6.498126 45 H 5.364688 6.456041 6.741616 6.029185 4.846686 46 H 6.425483 7.411155 7.280457 6.125369 4.893966 47 H 6.780649 7.934305 8.075990 7.110793 5.798535 48 H 7.825730 8.926580 8.916008 7.805432 6.523597 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533732 5.463815 6.245569 7.015995 7.070937 33 H 3.044604 3.538526 3.906554 3.883820 3.429589 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287388 8.326639 9.605391 10.008481 9.166967 37 H 8.326569 9.166311 10.530266 11.147882 10.474736 38 H 10.060626 10.676265 12.062387 12.863775 12.365111 39 H 8.192216 8.270718 9.572510 10.686780 10.632446 40 H 5.931132 6.198621 7.549470 8.541123 8.353964 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969033 4.034865 45 H 3.457243 4.471193 5.688339 6.113746 5.417497 46 H 3.347508 3.694316 4.800466 5.516768 5.290117 47 H 4.007645 4.731058 5.656813 5.990287 5.435598 48 H 2.667872 3.178208 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965699 4.924717 0.000000 35 H 2.796606 7.125242 4.720582 3.515376 0.000000 36 H 7.805698 8.861276 8.518294 5.286003 5.201889 37 H 9.093207 8.517755 9.254893 5.684288 6.805402 38 H 11.009678 9.276725 10.904650 7.065820 8.938824 39 H 9.467867 7.465679 9.520400 5.037453 8.088555 40 H 7.143724 6.519448 7.581045 2.783328 5.628342 41 H 3.371838 5.125051 4.127351 3.185703 4.516307 42 H 3.388287 7.774454 4.645833 6.937067 6.028439 43 H 2.134542 7.864242 3.942676 6.556791 4.534058 44 H 2.799572 5.165051 2.694560 3.631029 2.580168 45 H 4.099088 4.604304 3.798734 2.525951 3.094543 46 H 4.288569 7.319561 6.176966 2.624367 3.062927 47 H 4.442127 8.545727 6.759401 3.894343 2.514833 48 H 3.111809 7.776614 5.647055 3.725722 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479221 0.000000 41 H 8.257420 8.866765 10.172357 7.450349 5.536705 42 H 11.070691 12.230968 13.937823 11.672007 9.566249 43 H 9.655708 11.096943 13.091861 11.581524 9.261077 44 H 5.955857 7.009067 8.972996 8.261397 6.070451 45 H 4.829037 5.474454 7.277478 6.600978 4.538257 46 H 5.804404 6.861106 8.438378 6.353509 4.009328 47 H 5.388505 6.968951 8.867610 7.527561 5.133049 48 H 6.710700 8.105498 9.918294 8.070959 5.680762 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966338 4.506570 0.000000 45 H 4.552398 7.169163 6.066640 1.778082 0.000000 46 H 3.522803 6.479793 6.126912 4.755449 4.377548 47 H 4.896045 6.910789 6.020250 4.915511 4.848513 48 H 3.518272 5.183749 4.622194 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936749300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000009 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2237 1109. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000002947 -0.000001215 2 9 -0.000001063 -0.000001298 -0.000000276 3 9 0.000000958 0.000002923 0.000000972 4 8 0.000000435 0.000000914 0.000000229 5 7 -0.000002119 0.000000732 0.000000907 6 7 -0.000002027 0.000001429 0.000001249 7 7 -0.000003122 0.000002312 0.000001825 8 7 0.000000689 -0.000000959 -0.000000497 9 7 0.000001293 0.000001235 0.000000164 10 6 -0.000002540 0.000002090 0.000001553 11 6 -0.000002450 0.000001200 0.000001092 12 6 -0.000001290 -0.000000171 0.000000261 13 6 -0.000000066 -0.000000190 0.000000155 14 6 0.000000591 -0.000001027 -0.000000618 15 6 0.000001773 -0.000000935 -0.000000928 16 6 0.000000329 -0.000001508 -0.000000742 17 6 0.000000237 -0.000002656 -0.000001158 18 6 0.000000421 -0.000001495 -0.000000758 19 6 0.000001210 0.000000722 0.000000056 20 6 0.000000559 -0.000000904 -0.000000569 21 6 0.000000208 -0.000001436 -0.000000651 22 6 0.000000195 -0.000000793 -0.000000431 23 6 0.000000975 0.000000191 -0.000000193 24 6 0.000001343 0.000000748 -0.000000306 25 6 0.000001268 0.000000115 -0.000000270 26 6 0.000000024 0.000000392 0.000000142 27 6 0.000000496 0.000001453 0.000000508 28 6 0.000000644 0.000001868 0.000000457 29 6 0.000000033 0.000001198 0.000000537 30 6 -0.000000427 0.000000106 0.000000170 31 6 -0.000000456 -0.000000216 -0.000000126 32 1 -0.000002800 0.000002932 0.000002035 33 1 -0.000002582 0.000000854 0.000001125 34 1 0.000000486 0.000000567 0.000000061 35 1 0.000000126 -0.000001766 -0.000000747 36 1 0.000000023 -0.000003316 -0.000001386 37 1 -0.000000255 -0.000002273 -0.000000849 38 1 0.000000050 -0.000001282 -0.000000523 39 1 0.000001860 0.000001536 0.000000132 40 1 0.000001538 0.000000539 -0.000000182 41 1 0.000000864 0.000002025 0.000000627 42 1 0.000000144 0.000001513 0.000000596 43 1 -0.000000808 -0.000000459 0.000000058 44 1 -0.000001867 -0.000000931 0.000000197 45 1 -0.000001515 -0.000000599 0.000000179 46 1 0.000002298 -0.000000191 -0.000000713 47 1 0.000002329 -0.000001618 -0.000001325 48 1 0.000001961 -0.000000623 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000058 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 24 107 DE= -1.18D-11 DEPred=-6.34D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00150 0.00263 0.00289 0.00383 0.00459 Eigenvalues --- 0.00718 0.00925 0.01008 0.01423 0.01650 Eigenvalues --- 0.01744 0.01770 0.01893 0.01998 0.02103 Eigenvalues --- 0.02145 0.02152 0.02171 0.02191 0.02195 Eigenvalues --- 0.02206 0.02210 0.02227 0.02234 0.02244 Eigenvalues --- 0.02256 0.02269 0.02286 0.02372 0.02485 Eigenvalues --- 0.02526 0.02649 0.02871 0.03656 0.04548 Eigenvalues --- 0.04851 0.05046 0.05147 0.05390 0.05567 Eigenvalues --- 0.05663 0.06013 0.06654 0.06934 0.07856 Eigenvalues --- 0.08437 0.08646 0.08931 0.09397 0.12507 Eigenvalues --- 0.14028 0.15540 0.15803 0.15880 0.15960 Eigenvalues --- 0.15984 0.15989 0.15995 0.16005 0.16011 Eigenvalues --- 0.16023 0.16048 0.16305 0.17804 0.17893 Eigenvalues --- 0.19114 0.19969 0.21863 0.22026 0.22079 Eigenvalues --- 0.22827 0.22940 0.23148 0.23601 0.23786 Eigenvalues --- 0.24477 0.24509 0.24702 0.24957 0.24996 Eigenvalues --- 0.25130 0.25498 0.25909 0.26526 0.27670 Eigenvalues --- 0.29242 0.29930 0.30450 0.30985 0.33283 Eigenvalues --- 0.33534 0.33957 0.34415 0.34551 0.34576 Eigenvalues --- 0.34676 0.34956 0.35176 0.35442 0.35479 Eigenvalues --- 0.35502 0.35545 0.35571 0.35604 0.35662 Eigenvalues --- 0.35881 0.36031 0.36265 0.37287 0.38454 Eigenvalues --- 0.39083 0.39317 0.40691 0.42020 0.42546 Eigenvalues --- 0.43057 0.44525 0.45499 0.45795 0.46262 Eigenvalues --- 0.46767 0.47130 0.47367 0.47558 0.48053 Eigenvalues --- 0.49102 0.49981 0.50032 0.52078 0.52181 Eigenvalues --- 0.53354 0.54105 0.56016 0.58746 0.62376 Eigenvalues --- 0.64982 0.67988 1.29764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.32822330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49873854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85967 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 0.00000 0.00000 -3.11257 D5 1.23656 -0.00000 0.00000 0.00000 0.00000 1.23656 D6 -0.88328 0.00000 0.00000 0.00000 0.00000 -0.88328 D7 -2.98145 0.00000 0.00000 0.00000 0.00000 -2.98144 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08470 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 0.00000 0.00000 0.00001 0.00001 -3.14037 D12 -3.07918 -0.00000 0.00000 0.00000 0.00000 -3.07918 D13 0.07110 0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57217 0.00000 0.00000 0.00003 0.00003 -1.57215 D15 2.57283 0.00000 0.00000 0.00003 0.00003 2.57285 D16 0.52017 0.00000 0.00000 0.00003 0.00003 0.52020 D17 1.49265 0.00000 0.00000 0.00003 0.00003 1.49268 D18 -0.64553 0.00000 0.00000 0.00003 0.00003 -0.64551 D19 -2.69819 0.00000 0.00000 0.00003 0.00003 -2.69816 D20 -0.00319 0.00000 0.00000 0.00001 0.00001 -0.00318 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00109 -0.00000 0.00000 -0.00001 -0.00001 -0.00110 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D25 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12766 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14120 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14150 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D91 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D92 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D95 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.830950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947369 6.664805 2 9 0 -2.011673 10.803062 2.889773 3 9 0 2.350265 9.529794 -0.057529 4 8 0 1.107040 8.410678 4.442005 5 7 0 1.134214 11.170551 5.057576 6 7 0 2.182608 10.901232 5.861166 7 7 0 2.702009 12.555266 4.412913 8 7 0 -0.483032 7.355927 6.490634 9 7 0 3.712640 4.225141 12.039512 10 6 0 3.095517 11.755726 5.439638 11 6 0 1.462497 12.152744 4.199102 12 6 0 -0.086745 10.392880 5.137876 13 6 0 -0.045003 9.172780 4.182605 14 6 0 -1.330217 8.307867 4.366036 15 6 0 -1.303480 7.079281 3.446888 16 6 0 -1.463208 7.860757 5.798668 17 6 0 -2.194705 7.255899 8.035748 18 6 0 -0.875989 7.013147 7.769634 19 6 0 2.938063 4.698422 11.320608 20 6 0 0.107486 6.424499 8.696822 21 6 0 -0.142948 6.372212 10.074309 22 6 0 0.779639 5.804050 10.938445 23 6 0 1.975767 5.285880 10.427741 24 6 0 2.242370 5.340229 9.055395 25 6 0 1.310152 5.907481 8.199306 26 6 0 0.060986 9.664509 2.744031 27 6 0 1.175200 9.353321 1.965700 28 6 0 1.265694 9.842714 0.671721 29 6 0 0.286431 10.641215 0.103407 30 6 0 -0.830059 10.957713 0.870906 31 6 0 -0.920382 10.467520 2.162845 32 1 0 4.075875 11.808442 5.891419 33 1 0 0.775007 12.536878 3.457836 34 1 0 0.974050 7.975483 5.303714 35 1 0 -2.195503 8.928117 4.118684 36 1 0 -2.751222 7.051373 8.938295 37 1 0 -1.057008 6.792869 10.479335 38 1 0 0.584471 5.766703 12.004091 39 1 0 3.171342 4.937399 8.667969 40 1 0 1.505769 5.947077 7.134035 41 1 0 1.965571 8.736565 2.373473 42 1 0 0.399768 11.002905 -0.911412 43 1 0 -1.629382 11.578503 0.483766 44 1 0 -0.934981 11.038142 4.903623 45 1 0 -0.171362 10.052818 6.171532 46 1 0 -0.415512 6.478912 3.655492 47 1 0 -2.191311 6.465042 3.611108 48 1 0 -1.283015 7.385916 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828144 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660597 4.226026 4.800399 0.000000 5 N 5.455244 3.838101 5.507736 2.827819 0.000000 6 N 5.987402 5.141091 6.077820 3.061654 1.348118 7 N 7.641772 5.254425 5.409441 4.440988 2.188837 8 N 2.555513 5.213989 7.458667 2.799591 4.384118 9 N 9.343840 12.639404 13.279074 9.057041 10.180100 10 C 7.260227 5.787294 5.977375 4.017294 2.082093 11 C 6.584100 3.950423 5.078081 3.766750 1.345159 12 C 4.072492 2.987903 5.803117 2.416295 1.449814 13 C 4.022186 2.863045 4.882980 1.405451 2.479357 14 C 2.842615 2.978209 5.882769 2.440607 3.840130 15 C 3.723272 3.831247 5.624571 2.928051 5.027440 16 C 1.734138 4.173684 7.184935 2.957892 4.272066 17 C 1.716966 6.252753 9.556593 5.014980 5.939335 18 C 2.539539 6.282219 8.832140 4.118084 5.355388 19 C 8.188732 11.525862 12.375365 8.027993 9.185200 20 C 3.984524 7.575253 9.555709 4.800780 6.068220 21 C 4.696682 8.645352 10.901402 6.118877 7.058527 22 C 6.071701 9.877381 11.715779 7.007527 7.969296 23 C 6.755380 10.156768 11.317771 6.807943 8.011007 24 C 6.293531 9.271155 10.030427 5.656854 7.155642 25 C 4.977562 7.949364 9.076250 4.519354 6.131992 26 C 5.240788 2.369274 3.620454 2.355724 2.961836 27 C 6.417432 3.621025 2.346354 2.650529 3.586600 28 C 7.575731 4.072242 1.343882 4.036204 4.584338 29 C 7.801789 3.615427 2.349590 4.946931 5.053981 30 C 6.868850 2.344344 3.607688 4.795048 4.629456 31 C 5.548993 1.353488 4.062822 3.679078 3.618713 32 H 8.065515 6.861408 6.599996 4.739154 3.123391 33 H 6.732113 3.330827 4.886899 4.254922 2.134255 34 H 4.165831 4.768318 5.749154 0.974487 3.208535 35 H 2.834385 2.249318 6.202159 3.358433 4.122747 36 H 2.452843 7.155887 10.634500 6.078695 6.864709 37 H 4.417750 8.636810 11.407268 6.614361 7.304863 38 H 6.771130 10.731993 12.757803 8.028003 8.818042 39 H 7.120632 9.729193 9.894371 5.846690 7.485788 40 H 4.918508 7.346206 8.078837 3.670877 5.633330 41 H 6.582531 4.511701 2.585918 2.263206 3.717506 42 H 8.834248 4.505995 2.589134 5.989903 6.016338 43 H 7.291712 2.556624 4.508636 5.761144 5.359442 44 H 4.094841 2.295674 6.138484 3.359540 2.079134 45 H 3.531257 3.836608 6.740427 2.705956 2.048110 46 H 4.207410 4.672508 5.544721 2.582342 5.136046 47 H 3.481084 4.401251 6.593748 3.918547 5.940808 48 H 4.619230 3.528309 4.881606 3.307195 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480073 6.441625 0.000000 9 N 9.224053 11.339196 7.628600 0.000000 10 C 1.319563 1.359513 5.767914 10.032392 0.000000 11 C 2.201658 1.320655 5.660888 11.374624 2.088853 12 C 2.435475 3.602588 3.348146 10.005444 3.474939 13 C 3.281366 4.363522 2.969819 10.016487 4.256125 14 C 4.615289 5.856743 2.477465 10.048945 5.712046 15 C 5.708665 6.852996 3.164500 10.350882 6.722452 16 C 4.747670 6.427111 1.301697 8.885676 6.006800 17 C 6.097387 8.073786 2.308074 7.753215 7.414491 18 C 5.302309 7.401671 1.381215 6.860055 6.610128 19 C 8.297655 10.464319 6.488056 1.157923 9.187826 20 C 5.691065 7.916421 2.466482 5.385897 6.925284 21 C 6.608389 8.852984 3.731766 4.830890 7.807051 22 C 7.329963 9.584205 4.877057 3.508247 8.427492 23 C 7.240758 9.463062 5.082479 2.596094 8.245842 24 C 6.413379 8.591895 4.250747 3.508571 7.413512 25 C 5.582619 7.776058 2.869332 4.832121 6.708596 26 C 3.968286 4.256366 4.434246 11.372215 4.565946 27 C 4.311096 4.309576 5.216736 11.585271 4.639764 28 C 5.375084 4.839158 6.565204 12.913998 5.453521 29 C 6.067527 5.298155 7.223702 13.977680 6.132573 30 C 5.829412 5.251047 6.683908 13.809468 6.076206 31 C 4.847085 4.747969 5.348182 12.569039 5.340814 32 H 2.099619 2.152030 6.400592 9.769209 1.080735 33 H 3.229964 2.150778 6.133741 12.302838 3.150000 34 H 3.214246 4.975317 1.978817 8.181437 4.336973 35 H 5.108550 6.101508 3.321218 10.943658 6.142897 36 H 6.973724 8.972717 3.350894 7.706273 8.279849 37 H 6.978628 9.172617 4.068933 5.637102 8.201948 38 H 8.164127 10.401660 5.836386 3.487564 9.233947 39 H 6.665062 8.738288 4.893313 3.488211 7.544366 40 H 5.159647 7.245940 2.520744 5.647925 6.256091 41 H 4.110583 4.391371 4.985262 10.809141 4.448986 42 H 7.004046 6.004879 8.298799 14.987983 6.940434 43 H 6.626190 5.929014 7.431469 14.701850 6.849580 44 H 3.264199 3.971166 4.035042 10.905883 4.128820 45 H 2.521371 4.196576 2.733529 9.136765 3.756070 46 H 5.583202 6.871296 2.968458 9.613164 6.584472 47 H 6.623724 7.853553 3.464616 10.531467 7.699702 48 H 6.029640 6.830783 4.169493 11.308936 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339612 1.550138 0.000000 14 C 4.755018 2.547398 1.559967 0.000000 15 C 5.827219 3.914054 2.551035 1.534591 0.000000 16 C 5.435026 2.956846 2.518803 1.506662 2.483362 17 C 7.216236 4.762541 4.810651 3.914175 4.677939 18 C 6.680769 4.355646 4.268646 3.669756 4.344336 19 C 10.414417 8.933224 8.936983 8.922577 9.254980 20 C 7.407991 5.334029 5.287198 4.936575 5.475525 21 C 8.397027 6.366890 6.524182 6.143350 6.765315 22 C 9.283909 7.446783 7.594061 7.342830 7.879659 23 C 9.285107 7.636627 7.628449 7.536989 7.918463 24 C 8.402508 6.804485 6.607920 6.600026 6.859497 25 C 7.418097 5.607359 5.350936 5.237114 5.548844 26 C 3.205118 2.506560 1.523983 2.531170 3.006522 27 C 3.592686 3.568737 2.536957 3.623768 3.675463 28 C 4.221064 4.698757 3.806973 4.768906 4.683884 29 C 4.521345 5.054385 4.348103 5.121335 5.137515 30 C 4.214356 4.367903 3.843129 4.414495 4.679962 31 C 3.558712 3.090523 2.553834 3.112253 3.643583 32 H 3.132448 4.460835 5.181543 6.618659 7.568233 33 H 1.081515 2.856901 3.537635 4.810544 5.839999 34 H 4.348363 2.645108 1.931030 2.509854 3.072153 35 H 4.877053 2.762452 2.165317 1.092984 2.159909 36 H 8.138758 5.719116 5.868611 4.950111 5.679110 37 H 8.632352 6.514037 6.807125 6.304149 7.042591 38 H 10.122762 8.306440 8.554136 8.274263 8.860753 39 H 8.657490 7.269041 6.957142 7.080305 7.202179 40 H 6.864838 5.126979 4.639072 4.612804 4.771668 41 H 3.905930 3.820642 2.739644 3.875087 3.819097 42 H 5.344985 6.099402 5.431038 6.173129 6.106607 43 H 4.867565 5.044420 4.688194 5.085133 5.397157 44 H 2.736163 1.091211 2.188950 2.810625 4.234435 45 H 3.312049 1.091443 2.178593 2.765432 4.188949 46 H 6.001233 4.198177 2.769847 2.164863 1.091992 47 H 6.785720 4.710427 3.502156 2.169655 1.092017 48 H 5.788081 4.239799 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608805 5.702137 0.000000 20 C 3.595721 2.535414 1.474247 4.227974 0.000000 21 C 4.715926 3.024291 2.501933 3.721219 1.401043 22 C 5.973082 4.402299 3.774173 2.455048 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789804 24 C 5.539913 4.939343 3.765102 2.455015 2.421146 25 C 4.155704 3.758857 2.487233 3.722156 1.400442 26 C 3.861022 6.236330 5.758848 10.319752 6.777577 27 C 4.886776 7.252649 6.585547 10.596701 7.417952 28 C 6.136827 8.537849 7.935592 11.944010 8.799312 29 C 6.574814 8.974321 8.560674 12.968175 9.573897 30 C 5.854472 8.179281 7.946959 12.750441 9.092523 31 C 4.506560 6.813912 6.585647 11.490636 7.752121 32 H 6.802518 8.040147 7.144473 9.017932 7.252946 33 H 5.688164 7.593761 7.199236 11.311206 8.077978 34 H 2.489652 4.245329 3.229473 7.127376 3.830100 35 H 2.120816 4.259073 4.328703 9.803649 5.703614 36 H 3.488746 1.079877 2.209917 6.601497 2.936578 37 H 4.818094 2.734935 2.724660 4.588577 2.160809 38 H 6.861875 5.068459 4.649429 2.673531 3.405619 39 H 6.185302 5.879592 4.636445 2.673578 3.405806 40 H 3.776268 4.027358 2.685752 4.597609 2.150682 41 H 4.924990 7.180642 6.337443 9.864258 6.984474 42 H 7.639957 10.041066 9.638790 13.993275 10.647318 43 H 6.488253 8.719916 8.630988 13.624765 9.850622 44 H 3.343038 5.069760 4.941466 9.816834 6.063068 45 H 2.571580 3.923260 3.505713 8.053016 4.429395 46 H 2.756876 4.791229 4.174160 8.553982 5.068678 47 H 2.695102 4.494764 4.395888 9.426973 5.581272 48 H 3.437676 5.711761 5.399203 10.229384 6.521040 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417253 2.791957 2.407354 1.386972 0.000000 26 C 8.038269 9.086695 9.048656 7.955573 6.740601 27 C 8.739225 9.657325 9.422903 8.216296 7.123894 28 C 10.121132 11.043219 10.791148 9.566204 8.494267 29 C 10.854844 11.876004 11.752674 10.586040 9.433972 30 C 10.305414 11.423953 11.461912 10.391429 9.153731 31 C 8.942439 10.082122 10.175735 9.154199 7.887212 32 H 8.052802 8.508252 8.217815 7.430360 6.913530 33 H 9.089744 10.064318 10.129085 9.234586 8.168037 34 H 5.155263 6.041780 5.873079 4.756922 3.574080 35 H 6.798169 8.069721 8.394616 7.545778 6.169712 36 H 2.924873 4.245397 5.261163 5.279933 4.283615 37 H 1.084667 2.135840 3.386945 3.876037 3.403805 38 H 2.149381 1.084014 2.156796 3.409592 3.875928 39 H 3.875693 3.409749 2.155838 1.084140 2.150519 40 H 3.397679 3.875727 3.392135 2.145337 1.083807 41 H 8.326998 9.130434 8.762338 7.500653 6.509503 42 H 11.934149 12.945713 12.796270 11.610267 10.478422 43 H 11.013331 12.183924 12.307593 11.286246 10.016532 44 H 7.009579 8.170356 8.489808 7.732980 6.498141 45 H 5.364636 6.455996 6.741600 6.029200 4.846707 46 H 6.425487 7.411155 7.280446 6.125348 4.893945 47 H 6.780661 7.934313 8.075980 7.110766 5.798507 48 H 7.825732 8.926579 8.916000 7.805418 6.523583 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533700 5.463772 6.245515 7.015938 7.070889 33 H 3.044643 3.538596 3.906626 3.883869 3.429607 34 H 3.199761 3.616799 5.002696 5.884058 5.638997 35 H 2.742934 4.022160 4.969701 5.021668 4.065926 36 H 7.287380 8.326634 9.605387 10.008474 9.166958 37 H 8.326533 9.166277 10.530232 11.147847 10.474700 38 H 10.060598 10.676238 12.062360 12.863747 12.365083 39 H 8.192248 8.270753 9.572544 10.686813 10.632478 40 H 5.931174 6.198665 7.549511 8.541162 8.354001 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746390 3.990348 4.917419 4.969051 4.034883 45 H 3.457244 4.471191 5.688339 6.113749 5.417504 46 H 3.347513 3.694318 4.800470 5.516775 5.290125 47 H 4.007649 4.731058 5.656814 5.990292 5.435605 48 H 2.667877 3.178208 3.938818 4.281189 3.911151 31 32 33 34 35 31 C 0.000000 32 H 6.376748 0.000000 33 H 2.972136 4.165174 0.000000 34 H 4.434431 4.965711 4.924755 0.000000 35 H 2.796605 7.125240 4.720573 3.515377 0.000000 36 H 7.805688 8.861287 8.518245 5.286002 5.201889 37 H 9.093170 8.517712 9.254803 5.684261 6.805391 38 H 11.009650 9.276705 10.904588 7.065800 8.938816 39 H 9.467898 7.465832 9.520504 5.037485 8.088563 40 H 7.143763 6.519596 7.581156 2.783384 5.628353 41 H 3.371838 5.125013 4.127428 3.185698 4.516302 42 H 3.388286 7.774391 4.645880 6.937065 6.028436 43 H 2.134542 7.864194 3.942672 6.556791 4.534056 44 H 2.799587 5.165054 2.694545 3.631026 2.580165 45 H 4.099096 4.604313 3.798726 2.525945 3.094557 46 H 4.288576 7.319550 6.177003 2.624356 3.062927 47 H 4.442134 8.545722 6.759418 3.894336 2.514834 48 H 3.111820 7.776594 5.647088 3.725715 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304776 0.000000 38 H 4.709175 2.464214 0.000000 39 H 6.294341 4.960116 4.302249 0.000000 40 H 4.753610 4.298165 4.959715 2.479221 0.000000 41 H 8.257415 8.866732 10.172331 7.450385 5.536751 42 H 11.070685 12.230932 13.937795 11.672040 9.566286 43 H 9.655698 11.096906 13.091832 11.581554 9.261112 44 H 5.955807 7.008980 8.972929 8.261432 6.070497 45 H 4.829009 5.474377 7.277417 6.601013 4.538313 46 H 5.804418 6.861116 8.438383 6.353480 4.009293 47 H 5.388526 6.968978 8.867627 7.527522 5.133001 48 H 6.710712 8.105504 9.918296 8.070940 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484653 5.966358 4.506586 0.000000 45 H 4.552390 7.169167 6.066649 1.778081 0.000000 46 H 3.522801 6.479800 6.126921 4.755445 4.377542 47 H 4.896041 6.910794 6.020259 4.915506 4.848515 48 H 3.518267 5.183755 4.622206 4.442347 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722500 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935821162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000026 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1689. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1689. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2245 203. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000174 -0.000003010 -0.000001346 2 9 -0.000000755 -0.000001402 -0.000000186 3 9 0.000001264 0.000002870 0.000000736 4 8 0.000000446 0.000000687 0.000000378 5 7 -0.000001994 0.000000943 0.000000833 6 7 -0.000001917 0.000001095 0.000000706 7 7 -0.000002447 0.000001610 0.000001387 8 7 0.000000356 -0.000000799 -0.000000597 9 7 0.000001153 0.000001289 0.000000019 10 6 -0.000002909 0.000002916 0.000002241 11 6 -0.000002784 0.000001205 0.000001591 12 6 -0.000001621 -0.000000658 0.000000255 13 6 -0.000000285 0.000000527 -0.000000407 14 6 0.000000564 -0.000001245 -0.000000571 15 6 0.000002029 -0.000000651 -0.000000703 16 6 0.000000642 -0.000001659 -0.000000805 17 6 0.000000066 -0.000002665 -0.000001111 18 6 0.000000551 -0.000001587 -0.000000652 19 6 0.000001326 0.000000708 0.000000211 20 6 0.000000817 -0.000001002 -0.000000554 21 6 0.000000212 -0.000001450 -0.000000890 22 6 0.000000699 -0.000001098 -0.000000595 23 6 0.000000797 0.000000257 -0.000000318 24 6 0.000001431 0.000000693 0.000000348 25 6 0.000000813 0.000000356 -0.000000231 26 6 -0.000000151 0.000000428 0.000000204 27 6 0.000000608 0.000001537 0.000000361 28 6 0.000000140 0.000001880 0.000001073 29 6 0.000000320 0.000001160 0.000000217 30 6 -0.000000425 0.000000069 0.000000213 31 6 -0.000000605 -0.000000314 0.000000420 32 1 -0.000002840 0.000002982 0.000001951 33 1 -0.000002601 0.000000775 0.000000953 34 1 0.000000547 0.000000507 0.000000171 35 1 0.000000098 -0.000001637 -0.000000820 36 1 0.000000038 -0.000003281 -0.000001373 37 1 -0.000000341 -0.000002308 -0.000000910 38 1 0.000000064 -0.000001358 -0.000000583 39 1 0.000001793 0.000001633 0.000000167 40 1 0.000001511 0.000000637 -0.000000239 41 1 0.000000851 0.000002090 0.000000504 42 1 0.000000077 0.000001528 0.000000604 43 1 -0.000000814 -0.000000443 -0.000000001 44 1 -0.000001897 -0.000000768 -0.000000075 45 1 -0.000001388 -0.000000562 0.000000242 46 1 0.000002226 -0.000000208 -0.000000749 47 1 0.000002199 -0.000001684 -0.000001315 48 1 0.000001961 -0.000000593 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000142 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 24 108 DE= 5.00D-11 DEPred=-2.83D-11 R=-1.77D+00 Trust test=-1.77D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00150 0.00262 0.00279 0.00320 0.00469 Eigenvalues --- 0.00720 0.00946 0.01011 0.01450 0.01646 Eigenvalues --- 0.01755 0.01771 0.01893 0.01998 0.02103 Eigenvalues --- 0.02145 0.02152 0.02171 0.02191 0.02196 Eigenvalues --- 0.02206 0.02210 0.02226 0.02234 0.02244 Eigenvalues --- 0.02254 0.02269 0.02286 0.02377 0.02485 Eigenvalues --- 0.02533 0.02694 0.02876 0.03646 0.04547 Eigenvalues --- 0.04725 0.04911 0.05148 0.05398 0.05573 Eigenvalues --- 0.05661 0.06001 0.06522 0.06815 0.06992 Eigenvalues --- 0.08112 0.08312 0.08886 0.09381 0.12317 Eigenvalues --- 0.13974 0.15552 0.15788 0.15887 0.15960 Eigenvalues --- 0.15982 0.15989 0.15995 0.16005 0.16010 Eigenvalues --- 0.16017 0.16046 0.16291 0.17801 0.17868 Eigenvalues --- 0.19158 0.19924 0.21873 0.22023 0.22076 Eigenvalues --- 0.22546 0.22917 0.23200 0.23634 0.23764 Eigenvalues --- 0.24476 0.24503 0.24694 0.24930 0.24988 Eigenvalues --- 0.25108 0.25493 0.25882 0.26384 0.27570 Eigenvalues --- 0.29222 0.29904 0.30477 0.30929 0.33297 Eigenvalues --- 0.33718 0.33824 0.34439 0.34551 0.34624 Eigenvalues --- 0.34673 0.34830 0.35144 0.35451 0.35478 Eigenvalues --- 0.35499 0.35536 0.35568 0.35575 0.35669 Eigenvalues --- 0.35898 0.36040 0.36184 0.36693 0.38489 Eigenvalues --- 0.38797 0.39275 0.40817 0.42099 0.42547 Eigenvalues --- 0.43253 0.44627 0.45519 0.45799 0.46175 Eigenvalues --- 0.46700 0.47123 0.47280 0.47547 0.48050 Eigenvalues --- 0.49062 0.49755 0.50227 0.50537 0.52231 Eigenvalues --- 0.53345 0.54125 0.56090 0.58687 0.62601 Eigenvalues --- 0.64922 0.68058 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-2.66390293D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50042240D-03 Quartic linear search produced a step of -0.79983. Iteration 1 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86869 0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11151 0.00000 -0.00000 0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 0.00000 -0.00000 2.15266 A12 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85967 0.00000 -0.00000 0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 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 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.451088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947348 6.664801 2 9 0 -2.011676 10.803068 2.889775 3 9 0 2.350250 9.529786 -0.057539 4 8 0 1.107032 8.410675 4.442000 5 7 0 1.134229 11.170536 5.057578 6 7 0 2.182603 10.901219 5.861195 7 7 0 2.702058 12.555216 4.412921 8 7 0 -0.483034 7.355939 6.490637 9 7 0 3.712656 4.225172 12.039514 10 6 0 3.095531 11.755694 5.439672 11 6 0 1.462544 12.152708 4.199091 12 6 0 -0.086743 10.392884 5.137869 13 6 0 -0.045009 9.172782 4.182601 14 6 0 -1.330226 8.307876 4.366038 15 6 0 -1.303502 7.079292 3.446887 16 6 0 -1.463213 7.860761 5.798669 17 6 0 -2.194712 7.255881 8.035743 18 6 0 -0.875991 7.013146 7.769634 19 6 0 2.938076 4.698448 11.320610 20 6 0 0.107487 6.424506 8.696822 21 6 0 -0.142969 6.372172 10.074303 22 6 0 0.779622 5.804016 10.938439 23 6 0 1.975776 5.285900 10.427742 24 6 0 2.242401 5.340296 9.055402 25 6 0 1.310179 5.907541 8.199313 26 6 0 0.060978 9.664508 2.744027 27 6 0 1.175189 9.353316 1.965693 28 6 0 1.265681 9.842710 0.671714 29 6 0 0.286420 10.641214 0.103402 30 6 0 -0.830067 10.957716 0.870905 31 6 0 -0.920388 10.467523 2.162844 32 1 0 4.075880 11.808406 5.891474 33 1 0 0.775077 12.536835 3.457802 34 1 0 0.974043 7.975485 5.303713 35 1 0 -2.195510 8.928131 4.118693 36 1 0 -2.751231 7.051346 8.938287 37 1 0 -1.057049 6.792785 10.479325 38 1 0 0.584437 5.766632 12.004081 39 1 0 3.171392 4.937507 8.667982 40 1 0 1.505814 5.947173 7.134046 41 1 0 1.965559 8.736558 2.373463 42 1 0 0.399755 11.002903 -0.911417 43 1 0 -1.629389 11.578508 0.483766 44 1 0 -0.934967 11.038158 4.903606 45 1 0 -0.171372 10.052827 6.171526 46 1 0 -0.415537 6.478916 3.655485 47 1 0 -2.191337 6.465059 3.611110 48 1 0 -1.283041 7.385930 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828157 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455265 3.838113 5.507739 2.827810 0.000000 6 N 5.987405 5.141103 6.077856 3.061662 1.348118 7 N 7.641794 5.254453 5.409437 4.440966 2.188837 8 N 2.555513 5.213986 7.458667 2.799587 4.384102 9 N 9.343841 12.639399 13.279072 9.057037 10.180069 10 C 7.260235 5.787316 5.977411 4.017291 2.082093 11 C 6.584131 3.950448 5.078055 3.766724 1.345158 12 C 4.072516 2.987899 5.803114 2.416296 1.449815 13 C 4.022195 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723256 3.831239 5.624573 2.928054 5.027438 16 C 1.734138 4.173685 7.184937 2.957890 4.272064 17 C 1.716966 6.252761 9.556596 5.014982 5.939347 18 C 2.539539 6.282221 8.832142 4.118083 5.355383 19 C 8.188734 11.525858 12.375364 8.027990 9.185171 20 C 3.984525 7.575252 9.555709 4.800777 6.068204 21 C 4.696682 8.645365 10.901416 6.118891 7.058545 22 C 6.071701 9.877391 11.715791 7.007538 7.969305 23 C 6.755381 10.156764 11.317770 6.807940 8.010981 24 C 6.293533 9.271138 10.030411 5.656834 7.155582 25 C 4.977564 7.949346 9.076233 4.519331 6.131931 26 C 5.240796 2.369273 3.620454 2.355725 2.961842 27 C 6.417437 3.621024 2.346354 2.650531 3.586602 28 C 7.575736 4.072242 1.343883 4.036205 4.584343 29 C 7.801795 3.615427 2.349590 4.946933 5.053990 30 C 6.868859 2.344345 3.607688 4.795048 4.629468 31 C 5.549002 1.353488 4.062822 3.679077 3.618724 32 H 8.065515 6.861431 6.600050 4.739157 3.123391 33 H 6.732157 3.330855 4.886833 4.254884 2.134255 34 H 4.165832 4.768316 5.749158 0.974487 3.208519 35 H 2.834386 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155897 10.634503 6.078698 6.864724 37 H 4.417748 8.636837 11.407294 6.614386 7.304913 38 H 6.771129 10.732011 12.757824 8.028021 8.818070 39 H 7.120634 9.729166 9.894342 5.846657 7.485700 40 H 4.918512 7.346175 8.078804 3.670828 5.633234 41 H 6.582534 4.511701 2.585917 2.263209 3.717504 42 H 8.834254 4.505995 2.589134 5.989905 6.016348 43 H 7.291722 2.556625 4.508636 5.761144 5.359456 44 H 4.094886 2.295666 6.138468 3.359540 2.079135 45 H 3.531275 3.836596 6.740430 2.705964 2.048109 46 H 4.207394 4.672501 5.544721 2.582347 5.136043 47 H 3.481059 4.401242 6.593750 3.918550 5.940806 48 H 4.619216 3.528298 4.881609 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480047 6.441598 0.000000 9 N 9.224006 11.339130 7.628601 0.000000 10 C 1.319563 1.359513 5.767884 10.032323 0.000000 11 C 2.201658 1.320655 5.660870 11.374580 2.088853 12 C 2.435474 3.602588 3.348143 10.005439 3.474940 13 C 3.281375 4.363517 2.969817 10.016485 4.256131 14 C 4.615288 5.856741 2.477466 10.048948 5.712045 15 C 5.708671 6.852990 3.164509 10.350897 6.722456 16 C 4.747658 6.427105 1.301697 8.885677 6.006789 17 C 6.097379 8.073794 2.308074 7.753217 7.414483 18 C 5.302287 7.401655 1.381215 6.860055 6.610103 19 C 8.297609 10.464257 6.488058 1.157923 9.187760 20 C 5.691032 7.916389 2.466482 5.385898 6.925243 21 C 6.608390 8.852991 3.731769 4.830890 7.807047 22 C 7.329955 9.584198 4.877059 3.508247 8.427475 23 C 7.240714 9.463008 5.082480 2.596094 8.245782 24 C 6.413299 8.591798 4.250745 3.508571 7.413411 25 C 5.582539 7.775968 2.869328 4.832122 6.708501 26 C 3.968310 4.256372 4.434245 11.372212 4.565969 27 C 4.311127 4.309572 5.216736 11.585269 4.639791 28 C 5.375118 4.839163 6.565204 12.913996 5.453557 29 C 6.067560 5.298175 7.223701 13.977677 6.132614 30 C 5.829439 5.251075 6.683907 13.809464 6.076243 31 C 4.847107 4.747992 5.348180 12.569036 5.340842 32 H 2.099620 2.152030 6.400558 9.769123 1.080735 33 H 3.229964 2.150778 6.133728 12.302801 3.150000 34 H 3.214237 4.975287 1.978813 8.181435 4.336954 35 H 5.108548 6.101515 3.321217 10.943658 6.142899 36 H 6.973717 8.972730 3.350893 7.706276 8.279844 37 H 6.978660 9.172663 4.068940 5.637101 8.201980 38 H 8.164138 10.401677 5.836390 3.487564 9.233954 39 H 6.664954 8.738152 4.893309 3.488211 7.544230 40 H 5.159531 7.245810 2.520737 5.647925 6.255959 41 H 4.110613 4.391352 4.985262 10.809139 4.449006 42 H 7.004081 6.004902 8.298799 14.987980 6.940478 43 H 6.626216 5.929051 7.431468 14.701847 6.849618 44 H 3.264195 3.971169 4.035052 10.905886 4.128818 45 H 2.521363 4.196575 2.733526 9.136767 3.756064 46 H 5.583211 6.871283 2.968470 9.613183 6.584475 47 H 6.623726 7.853549 3.464628 10.531487 7.699703 48 H 6.029652 6.830780 4.169500 11.308951 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956851 2.518805 1.506662 2.483361 17 C 7.216255 4.762561 4.810659 3.914175 4.677931 18 C 6.680765 4.355654 4.268649 3.669757 4.344338 19 C 10.414375 8.933220 8.936981 8.922580 9.254994 20 C 7.407973 5.334032 5.287199 4.936577 5.475532 21 C 8.397046 6.366919 6.524198 6.143355 6.765315 22 C 9.283915 7.446805 7.594073 7.342835 7.879663 23 C 9.285071 7.636624 7.628448 7.536992 7.918476 24 C 8.402434 6.804456 6.607903 6.600025 6.859517 25 C 7.418026 5.607328 5.350917 5.237112 5.548863 26 C 3.205112 2.506558 1.523983 2.531170 3.006519 27 C 3.592664 3.568735 2.536958 3.623769 3.675463 28 C 4.221047 4.698753 3.806972 4.768907 4.683883 29 C 4.521344 5.054382 4.348103 5.121335 5.137512 30 C 4.214368 4.367900 3.843128 4.414495 4.679956 31 C 3.558724 3.090519 2.553833 3.112252 3.643577 32 H 3.132448 4.460835 5.181552 6.618659 7.568241 33 H 1.081515 2.856902 3.537616 4.810540 5.839982 34 H 4.348334 2.645106 1.931030 2.509855 3.072161 35 H 4.877060 2.762448 2.165316 1.092984 2.159909 36 H 8.138782 5.719139 5.868619 4.950110 5.679100 37 H 8.632408 6.514089 6.807154 6.304158 7.042585 38 H 10.122791 8.306476 8.554157 8.274270 8.860753 39 H 8.657382 7.268994 6.957114 7.080301 7.202204 40 H 6.864729 5.126920 4.639034 4.612798 4.771697 41 H 3.905896 3.820642 2.739645 3.875090 3.819101 42 H 5.344985 6.099398 5.431038 6.173130 6.106605 43 H 4.867586 5.044416 4.688193 5.085132 5.397150 44 H 2.736169 1.091211 2.188950 2.810632 4.234438 45 H 3.312051 1.091443 2.178593 2.765426 4.188947 46 H 6.001218 4.198179 2.769848 2.164863 1.091992 47 H 6.785715 4.710426 3.502155 2.169655 1.092017 48 H 5.788071 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236336 5.758850 10.319749 6.777577 27 C 4.886777 7.252652 6.585549 10.596699 7.417952 28 C 6.136827 8.537852 7.935594 11.944008 8.799312 29 C 6.574815 8.974326 8.560676 12.968172 9.573897 30 C 5.854474 8.179287 7.946961 12.750438 9.092523 31 C 4.506561 6.813919 6.585650 11.490633 7.752121 32 H 6.802503 8.040130 7.144440 9.017849 7.252895 33 H 5.688169 7.593792 7.199240 11.311173 8.077969 34 H 2.489650 4.245330 3.229472 7.127374 3.830097 35 H 2.120816 4.259073 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734927 2.724660 4.588577 2.160808 38 H 6.861878 5.068455 4.649429 2.673531 3.405619 39 H 6.185299 5.879597 4.636445 2.673579 3.405806 40 H 3.776264 4.027364 2.685752 4.597609 2.150682 41 H 4.924991 7.180646 6.337445 9.864257 6.984475 42 H 7.639958 10.041071 9.638792 13.993273 10.647318 43 H 6.488255 8.719923 8.630991 13.624762 9.850622 44 H 3.343057 5.069798 4.941489 9.816839 6.063083 45 H 2.571580 3.923278 3.505723 8.053018 4.429401 46 H 2.756875 4.791221 4.174163 8.554001 5.068688 47 H 2.695101 4.494752 4.395891 9.426992 5.581282 48 H 3.437675 5.711754 5.399205 10.229398 6.521047 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038284 9.086707 9.048654 7.955556 6.740583 27 C 8.739239 9.657338 9.422902 8.216279 7.123875 28 C 10.121146 11.043231 10.791146 9.566187 8.494250 29 C 10.854858 11.876016 11.752672 10.586024 9.433956 30 C 10.305428 11.423964 11.461910 10.391413 9.153714 31 C 8.942453 10.082133 10.175733 9.154183 7.887194 32 H 8.052787 8.508223 8.217740 7.430244 6.913424 33 H 9.089773 10.064334 10.129058 9.234520 8.167975 34 H 5.155275 6.041790 5.873076 4.756904 3.574057 35 H 6.798172 8.069724 8.394616 7.545775 6.169707 36 H 2.924866 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130447 8.762337 7.500637 6.509485 42 H 11.934163 12.945725 12.796269 11.610252 10.478406 43 H 11.013345 12.183935 12.307591 11.286230 10.016516 44 H 7.009621 8.170390 8.489816 7.732963 6.498123 45 H 5.364671 6.456024 6.741603 6.029178 4.846680 46 H 6.425489 7.411162 7.280463 6.125373 4.893970 47 H 6.780657 7.934314 8.075997 7.110798 5.798539 48 H 7.825734 8.926584 8.916013 7.805436 6.523600 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463810 6.245564 7.015990 7.070933 33 H 3.044614 3.538541 3.906570 3.883833 3.429598 34 H 3.199762 3.616801 5.002698 5.884060 5.638998 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287386 8.326638 9.605391 10.008480 9.166965 37 H 8.326561 9.166304 10.530259 11.147874 10.474727 38 H 10.060618 10.676259 12.062381 12.863767 12.365103 39 H 8.192219 8.270723 9.572515 10.686784 10.632450 40 H 5.931138 6.198628 7.549477 8.541130 8.353970 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347509 3.694317 4.800468 5.516771 5.290120 47 H 4.007646 4.731059 5.656814 5.990289 5.435600 48 H 2.667873 3.178209 3.938818 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972132 4.165174 0.000000 34 H 4.434431 4.965696 4.924722 0.000000 35 H 2.796607 7.125241 4.720583 3.515376 0.000000 36 H 7.805696 8.861271 8.518284 5.286003 5.201888 37 H 9.093197 8.517734 9.254868 5.684284 6.805398 38 H 11.009669 9.276700 10.904626 7.065816 8.938821 39 H 9.467870 7.465677 9.520404 5.037456 8.088557 40 H 7.143730 6.519454 7.581055 2.783335 5.628345 41 H 3.371838 5.125047 4.127366 3.185702 4.516307 42 H 3.388287 7.774448 4.645846 6.937067 6.028439 43 H 2.134542 7.864238 3.942681 6.556791 4.534058 44 H 2.799574 5.165051 2.694556 3.631028 2.580168 45 H 4.099089 4.604306 3.798732 2.525950 3.094543 46 H 4.288571 7.319558 6.176975 2.624368 3.062927 47 H 4.442128 8.545725 6.759407 3.894345 2.514833 48 H 3.111811 7.776611 5.647065 3.725723 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304757 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866759 10.172352 7.450355 5.536713 42 H 11.070690 12.230960 13.937816 11.672012 9.566256 43 H 9.655706 11.096933 13.091851 11.581527 9.261083 44 H 5.955849 7.009047 8.972977 8.261395 6.070453 45 H 4.829030 5.474434 7.277459 6.600974 4.538259 46 H 5.804407 6.861111 8.438385 6.353513 4.009330 47 H 5.388510 6.968960 8.867620 7.527565 5.133050 48 H 6.710703 8.105501 9.918298 8.070963 5.680765 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522804 6.479796 6.126914 4.755449 4.377547 47 H 4.896045 6.910791 6.020252 4.915511 4.848512 48 H 3.518272 5.183751 4.622197 4.442342 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722502 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938758761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= 0.000018 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000012 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2966 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000111 -0.000002931 -0.000001197 2 9 -0.000000964 -0.000001331 -0.000000284 3 9 0.000000997 0.000002915 0.000000957 4 8 0.000000458 0.000000902 0.000000189 5 7 -0.000002141 0.000000661 0.000000921 6 7 -0.000002081 0.000001488 0.000001229 7 7 -0.000002865 0.000002065 0.000001765 8 7 0.000000694 -0.000000894 -0.000000497 9 7 0.000001277 0.000001183 0.000000140 10 6 -0.000002638 0.000002356 0.000001579 11 6 -0.000002408 0.000001185 0.000001179 12 6 -0.000001354 -0.000000239 0.000000295 13 6 -0.000000105 -0.000000054 0.000000123 14 6 0.000000564 -0.000001098 -0.000000635 15 6 0.000001846 -0.000000871 -0.000000874 16 6 0.000000322 -0.000001522 -0.000000779 17 6 0.000000167 -0.000002689 -0.000001196 18 6 0.000000386 -0.000001502 -0.000000695 19 6 0.000001039 0.000000868 -0.000000087 20 6 0.000000625 -0.000000920 -0.000000554 21 6 0.000000216 -0.000001419 -0.000000676 22 6 0.000000400 -0.000000950 -0.000000522 23 6 0.000001028 0.000000141 -0.000000168 24 6 0.000001376 0.000000741 0.000000002 25 6 0.000001212 0.000000152 -0.000000242 26 6 0.000000066 0.000000385 0.000000234 27 6 0.000000627 0.000001472 0.000000383 28 6 0.000000517 0.000001887 0.000000570 29 6 0.000000126 0.000001147 0.000000488 30 6 -0.000000400 0.000000084 0.000000105 31 6 -0.000000684 -0.000000149 0.000000023 32 1 -0.000002848 0.000002950 0.000002022 33 1 -0.000002617 0.000000812 0.000001021 34 1 0.000000459 0.000000534 0.000000132 35 1 0.000000106 -0.000001737 -0.000000791 36 1 0.000000030 -0.000003326 -0.000001413 37 1 -0.000000282 -0.000002300 -0.000000865 38 1 0.000000023 -0.000001326 -0.000000553 39 1 0.000001825 0.000001591 0.000000134 40 1 0.000001548 0.000000592 -0.000000210 41 1 0.000000863 0.000002048 0.000000619 42 1 0.000000115 0.000001503 0.000000605 43 1 -0.000000819 -0.000000471 0.000000047 44 1 -0.000001913 -0.000000923 0.000000125 45 1 -0.000001466 -0.000000564 0.000000198 46 1 0.000002304 -0.000000201 -0.000000715 47 1 0.000002299 -0.000001637 -0.000001313 48 1 0.000001956 -0.000000607 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001255 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 0.000000073 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 24 109 DE= -1.77D-11 DEPred=-5.45D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00161 0.00263 0.00324 0.00389 0.00655 Eigenvalues --- 0.00760 0.00956 0.01021 0.01427 0.01655 Eigenvalues --- 0.01754 0.01833 0.01935 0.02013 0.02103 Eigenvalues --- 0.02144 0.02151 0.02170 0.02191 0.02196 Eigenvalues --- 0.02210 0.02210 0.02225 0.02234 0.02246 Eigenvalues --- 0.02260 0.02269 0.02289 0.02384 0.02482 Eigenvalues --- 0.02528 0.02854 0.03109 0.03668 0.04548 Eigenvalues --- 0.04875 0.05011 0.05309 0.05420 0.05574 Eigenvalues --- 0.05665 0.06043 0.06787 0.06967 0.07910 Eigenvalues --- 0.08276 0.08575 0.08955 0.09420 0.12526 Eigenvalues --- 0.14167 0.15495 0.15824 0.15883 0.15959 Eigenvalues --- 0.15984 0.15986 0.15994 0.16006 0.16011 Eigenvalues --- 0.16021 0.16050 0.16314 0.17789 0.18129 Eigenvalues --- 0.19148 0.19904 0.21912 0.22023 0.22103 Eigenvalues --- 0.22847 0.22970 0.23256 0.23675 0.23764 Eigenvalues --- 0.24453 0.24534 0.24702 0.24954 0.25013 Eigenvalues --- 0.25157 0.25549 0.25873 0.26440 0.27619 Eigenvalues --- 0.29238 0.29761 0.30468 0.30957 0.33276 Eigenvalues --- 0.33646 0.33958 0.34466 0.34549 0.34615 Eigenvalues --- 0.34672 0.34955 0.35183 0.35435 0.35478 Eigenvalues --- 0.35503 0.35544 0.35575 0.35598 0.35661 Eigenvalues --- 0.35889 0.36028 0.36276 0.37315 0.38403 Eigenvalues --- 0.38939 0.39358 0.40755 0.42077 0.42549 Eigenvalues --- 0.43026 0.44611 0.45454 0.45803 0.46283 Eigenvalues --- 0.46751 0.47151 0.47368 0.47566 0.48048 Eigenvalues --- 0.48971 0.49927 0.50246 0.51425 0.52206 Eigenvalues --- 0.53348 0.54121 0.56007 0.58840 0.62551 Eigenvalues --- 0.65020 0.68087 1.29721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.00667262D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61407096D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 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-3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.716624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947389 6.664822 2 9 0 -2.011684 10.803054 2.889756 3 9 0 2.350262 9.529772 -0.057529 4 8 0 1.107038 8.410704 4.442019 5 7 0 1.134214 11.170568 5.057568 6 7 0 2.182579 10.901275 5.861206 7 7 0 2.702045 12.555239 4.412898 8 7 0 -0.483028 7.355949 6.490646 9 7 0 3.712635 4.225088 12.039490 10 6 0 3.095509 11.755743 5.439674 11 6 0 1.462537 12.152719 4.199062 12 6 0 -0.086754 10.392910 5.137863 13 6 0 -0.045007 9.172799 4.182607 14 6 0 -1.330219 8.307883 4.366048 15 6 0 -1.303481 7.079293 3.446908 16 6 0 -1.463205 7.860780 5.798682 17 6 0 -2.194700 7.255914 8.035761 18 6 0 -0.875983 7.013163 7.769645 19 6 0 2.938062 4.698384 11.320592 20 6 0 0.107491 6.424506 8.696827 21 6 0 -0.142962 6.372164 10.074308 22 6 0 0.779623 5.803987 10.938437 23 6 0 1.975768 5.285859 10.427733 24 6 0 2.242391 5.340264 9.055393 25 6 0 1.310175 5.907529 8.199311 26 6 0 0.060980 9.664510 2.744028 27 6 0 1.175196 9.353318 1.965702 28 6 0 1.265688 9.842696 0.671716 29 6 0 0.286421 10.641185 0.103392 30 6 0 -0.830071 10.957686 0.870887 31 6 0 -0.920391 10.467509 2.162832 32 1 0 4.075852 11.808471 5.891487 33 1 0 0.775077 12.536824 3.457753 34 1 0 0.974045 7.975511 5.303729 35 1 0 -2.195507 8.928130 4.118694 36 1 0 -2.751217 7.051386 8.938308 37 1 0 -1.057036 6.792785 10.479336 38 1 0 0.584440 5.766595 12.004079 39 1 0 3.171376 4.937466 8.667966 40 1 0 1.505807 5.947167 7.134044 41 1 0 1.965570 8.736571 2.373481 42 1 0 0.399756 11.002862 -0.911431 43 1 0 -1.629396 11.578467 0.483738 44 1 0 -0.934982 11.038176 4.903591 45 1 0 -0.171384 10.052862 6.171523 46 1 0 -0.415510 6.478927 3.655512 47 1 0 -2.191309 6.465051 3.611135 48 1 0 -1.283022 7.385921 2.398734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828151 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660593 4.226025 4.800401 0.000000 5 N 5.455247 3.838119 5.507740 2.827806 0.000000 6 N 5.987382 5.141110 6.077874 3.061670 1.348118 7 N 7.641776 5.254461 5.409429 4.440953 2.188837 8 N 2.555513 5.213994 7.458662 2.799588 4.384119 9 N 9.343840 12.639427 13.279066 9.057046 10.180136 10 C 7.260213 5.787324 5.977423 4.017290 2.082093 11 C 6.584117 3.950454 5.078038 3.766708 1.345159 12 C 4.072500 2.987902 5.803116 2.416294 1.449815 13 C 4.022187 2.863043 4.882980 1.405450 2.479355 14 C 2.842614 2.978206 5.882770 2.440607 3.840129 15 C 3.723269 3.831236 5.624568 2.928055 5.027436 16 C 1.734138 4.173686 7.184934 2.957888 4.272064 17 C 1.716966 6.252765 9.556592 5.014977 5.939344 18 C 2.539539 6.282230 8.832137 4.118081 5.355397 19 C 8.188733 11.525883 12.375357 8.027997 9.185233 20 C 3.984525 7.575267 9.555703 4.800778 6.068235 21 C 4.696683 8.645386 10.901412 6.118891 7.058579 22 C 6.071702 9.877416 11.715787 7.007541 7.969350 23 C 6.755380 10.156787 11.317763 6.807945 8.011035 24 C 6.293532 9.271155 10.030402 5.656841 7.155634 25 C 4.977563 7.949358 9.076223 4.519336 6.131973 26 C 5.240791 2.369274 3.620454 2.355725 2.961842 27 C 6.417433 3.621025 2.346354 2.650531 3.586602 28 C 7.575733 4.072242 1.343882 4.036205 4.584346 29 C 7.801792 3.615427 2.349590 4.946932 5.053995 30 C 6.868855 2.344345 3.607688 4.795048 4.629474 31 C 5.548998 1.353488 4.062822 3.679077 3.618728 32 H 8.065490 6.861439 6.600070 4.739160 3.123391 33 H 6.732147 3.330859 4.886796 4.254861 2.134255 34 H 4.165823 4.768317 5.749155 0.974487 3.208525 35 H 2.834385 2.249316 6.202163 3.358433 4.122749 36 H 2.452842 7.155900 10.634499 6.078692 6.864719 37 H 4.417750 8.636860 11.407292 6.614385 7.304939 38 H 6.771130 10.732039 12.757821 8.028024 8.818117 39 H 7.120632 9.729180 9.894330 5.846666 7.485757 40 H 4.918509 7.346180 8.078792 3.670835 5.633271 41 H 6.582530 4.511701 2.585917 2.263209 3.717501 42 H 8.834251 4.505995 2.589134 5.989905 6.016353 43 H 7.291719 2.556625 4.508636 5.761144 5.359464 44 H 4.094870 2.295671 6.138471 3.359539 2.079136 45 H 3.531255 3.836599 6.740431 2.705961 2.048108 46 H 4.207408 4.672496 5.544711 2.582345 5.136039 47 H 3.481079 4.401241 6.593745 3.918549 5.940805 48 H 4.619226 3.528292 4.881606 3.307201 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480066 6.441611 0.000000 9 N 9.224085 11.339207 7.628600 0.000000 10 C 1.319563 1.359513 5.767899 10.032407 0.000000 11 C 2.201658 1.320655 5.660883 11.374647 2.088853 12 C 2.435474 3.602588 3.348162 10.005491 3.474939 13 C 3.281381 4.363512 2.969823 10.016503 4.256132 14 C 4.615292 5.856738 2.477465 10.048946 5.712047 15 C 5.708677 6.852982 3.164494 10.350863 6.722456 16 C 4.747658 6.427103 1.301697 8.885677 6.006788 17 C 6.097369 8.073790 2.308074 7.753216 7.414475 18 C 5.302298 7.401665 1.381215 6.860055 6.610113 19 C 8.297681 10.464326 6.488057 1.157923 9.187835 20 C 5.691063 7.916417 2.466482 5.385898 6.925272 21 C 6.608420 8.853025 3.731770 4.830890 7.807077 22 C 7.330001 9.584246 4.877060 3.508247 8.427522 23 C 7.240776 9.463065 5.082480 2.596094 8.245845 24 C 6.413365 8.591851 4.250743 3.508571 7.413475 25 C 5.582591 7.776006 2.869326 4.832121 6.708549 26 C 3.968320 4.256368 4.434247 11.372225 4.565975 27 C 4.311142 4.309564 5.216734 11.585273 4.639799 28 C 5.375135 4.839159 6.565201 12.913998 5.453569 29 C 6.067576 5.298178 7.223700 13.977685 6.132628 30 C 5.829453 5.251082 6.683909 13.809480 6.076256 31 C 4.847117 4.747995 5.348184 12.569055 5.340852 32 H 2.099620 2.152030 6.400573 9.769215 1.080735 33 H 3.229964 2.150778 6.133738 12.302862 3.150000 34 H 3.214253 4.975286 1.978811 8.181444 4.336962 35 H 5.108550 6.101516 3.321219 10.943662 6.142901 36 H 6.973704 8.972725 3.350893 7.706275 8.279832 37 H 6.978677 9.172690 4.068942 5.637102 8.201999 38 H 8.164182 10.401729 5.836392 3.487564 9.234001 39 H 6.665031 8.738211 4.893307 3.488211 7.544304 40 H 5.159585 7.245842 2.520732 5.647925 6.256005 41 H 4.110627 4.391337 4.985258 10.809137 4.449011 42 H 7.004098 6.004906 8.298797 14.987987 6.940494 43 H 6.626229 5.929062 7.431472 14.701867 6.849632 44 H 3.264193 3.971174 4.035071 10.905941 4.128819 45 H 2.521357 4.196575 2.733551 9.136826 3.756061 46 H 5.583217 6.871270 2.968453 9.613140 6.584472 47 H 6.623730 7.853543 3.464608 10.531437 7.699703 48 H 6.029661 6.830774 4.169489 11.308919 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550138 0.000000 14 C 4.755011 2.547398 1.559967 0.000000 15 C 5.827199 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956853 2.518805 1.506661 2.483360 17 C 7.216255 4.762561 4.810657 3.914174 4.677931 18 C 6.680778 4.355669 4.268652 3.669756 4.344328 19 C 10.414437 8.933268 8.936997 8.922578 9.254962 20 C 7.408001 5.334060 5.287207 4.936575 5.475513 21 C 8.397081 6.366950 6.524208 6.143356 6.765299 22 C 9.283963 7.446844 7.594087 7.342836 7.879641 23 C 9.285124 7.636668 7.628462 7.536989 7.918447 24 C 8.402480 6.804498 6.607916 6.600020 6.859485 25 C 7.418060 5.607363 5.350927 5.237107 5.548834 26 C 3.205101 2.506559 1.523983 2.531169 3.006517 27 C 3.592647 3.568736 2.536958 3.623769 3.675459 28 C 4.221033 4.698755 3.806972 4.768906 4.683878 29 C 4.521338 5.054384 4.348103 5.121333 5.137506 30 C 4.214368 4.367903 3.843128 4.414493 4.679951 31 C 3.558723 3.090522 2.553833 3.112250 3.643573 32 H 3.132447 4.460835 5.181556 6.618661 7.568244 33 H 1.081515 2.856902 3.537601 4.810531 5.839963 34 H 4.348331 2.645113 1.931031 2.509850 3.072152 35 H 4.877061 2.762449 2.165317 1.092984 2.159909 36 H 8.138782 5.719137 5.868616 4.950110 5.679102 37 H 8.632439 6.514114 6.807163 6.304161 7.042576 38 H 10.122842 8.306516 8.554171 8.274272 8.860733 39 H 8.657431 7.269038 6.957127 7.080295 7.202168 40 H 6.864756 5.126950 4.639041 4.612789 4.771664 41 H 3.905875 3.820641 2.739645 3.875090 3.819098 42 H 5.344980 6.099401 5.431038 6.173128 6.106597 43 H 4.867591 5.044420 4.688194 5.085131 5.397144 44 H 2.736177 1.091211 2.188950 2.810634 4.234439 45 H 3.312054 1.091443 2.178593 2.765427 4.188948 46 H 6.001202 4.198179 2.769846 2.164863 1.091992 47 H 6.785707 4.710427 3.502155 2.169655 1.092017 48 H 5.788060 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539910 4.939346 3.765102 2.455015 2.421146 25 C 4.155700 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236334 5.758852 10.319761 6.777582 27 C 4.886775 7.252649 6.585547 10.596701 7.417950 28 C 6.136826 8.537850 7.935591 11.944009 8.799310 29 C 6.574814 8.974324 8.560676 12.968179 9.573898 30 C 5.854473 8.179288 7.946964 12.750452 9.092529 31 C 4.506561 6.813920 6.585654 11.490650 7.752130 32 H 6.802501 8.040118 7.144448 9.017931 7.252924 33 H 5.688167 7.593796 7.199254 11.311229 8.077995 34 H 2.489644 4.245322 3.229468 7.127382 3.830098 35 H 2.120816 4.259075 4.328705 9.803653 5.703616 36 H 3.488745 1.079877 2.209917 6.601499 2.936580 37 H 4.818102 2.734927 2.724660 4.588577 2.160808 38 H 6.861880 5.068455 4.649429 2.673531 3.405619 39 H 6.185297 5.879596 4.636444 2.673578 3.405806 40 H 3.776259 4.027364 2.685751 4.597609 2.150682 41 H 4.924988 7.180641 6.337440 9.864253 6.984469 42 H 7.639956 10.041069 9.638791 13.993278 10.647319 43 H 6.488255 8.719925 8.630995 13.624780 9.850631 44 H 3.343060 5.069801 4.941506 9.816890 6.063113 45 H 2.571582 3.923278 3.505742 8.053074 4.429436 46 H 2.756875 4.791222 4.174151 8.553960 5.068664 47 H 2.695099 4.494752 4.395875 9.426945 5.581254 48 H 3.437675 5.711754 5.399196 10.229368 6.521030 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038292 9.086717 9.048664 7.955563 6.740587 27 C 8.739240 9.657340 9.422903 8.216278 7.123873 28 C 10.121147 11.043233 10.791146 9.566184 8.494245 29 C 10.854864 11.876024 11.752677 10.586024 9.433953 30 C 10.305440 11.423979 11.461922 10.391419 9.153717 31 C 8.942467 10.082150 10.175747 9.154192 7.887200 32 H 8.052814 8.508270 8.217806 7.430315 6.913475 33 H 9.089810 10.064381 10.129105 9.234558 8.168002 34 H 5.155274 6.041792 5.873082 4.756912 3.574063 35 H 6.798179 8.069731 8.394620 7.545775 6.169706 36 H 2.924865 4.245392 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327008 9.130443 8.762333 7.500632 6.509479 42 H 11.934169 12.945732 12.796272 11.610250 10.478402 43 H 11.013361 12.183954 12.307606 11.286239 10.016521 44 H 7.009656 8.170433 8.489862 7.733004 6.498156 45 H 5.364707 6.456069 6.741654 6.029228 4.846723 46 H 6.425467 7.411133 7.280426 6.125333 4.893935 47 H 6.780632 7.934280 8.075954 7.110752 5.798498 48 H 7.825720 8.926565 8.915986 7.805406 6.523574 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533739 5.463824 6.245583 7.016010 7.070950 33 H 3.044590 3.538506 3.906536 3.883809 3.429585 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742936 4.022164 4.969705 5.021671 4.065928 36 H 7.287385 8.326635 9.605388 10.008479 9.166966 37 H 8.326570 9.166306 10.530262 11.147883 10.474742 38 H 10.060631 10.676263 12.062385 12.863778 12.365121 39 H 8.192225 8.270721 9.572510 10.686782 10.632453 40 H 5.931138 6.198623 7.549468 8.541122 8.353966 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969038 4.034871 45 H 3.457244 4.471194 5.688340 6.113749 5.417501 46 H 3.347504 3.694310 4.800458 5.516761 5.290111 47 H 4.007645 4.731056 5.656810 5.990284 5.435596 48 H 2.667871 3.178207 3.938814 4.281178 3.911136 31 32 33 34 35 31 C 0.000000 32 H 6.376793 0.000000 33 H 2.972120 4.165174 0.000000 34 H 4.434431 4.965707 4.924712 0.000000 35 H 2.796607 7.125244 4.720582 3.515374 0.000000 36 H 7.805697 8.861255 8.518290 5.285996 5.201890 37 H 9.093213 8.517746 9.254905 5.684281 6.805408 38 H 11.009689 9.276745 10.904679 7.065818 8.938830 39 H 9.467878 7.465763 9.520442 5.037467 8.088554 40 H 7.143730 6.519506 7.581072 2.783343 5.628338 41 H 3.371838 5.125059 4.127329 3.185700 4.516307 42 H 3.388287 7.774470 4.645824 6.937065 6.028438 43 H 2.134542 7.864255 3.942678 6.556791 4.534058 44 H 2.799578 5.165050 2.694568 3.631034 2.580171 45 H 4.099091 4.604301 3.798737 2.525957 3.094544 46 H 4.288564 7.319560 6.176951 2.624357 3.062927 47 H 4.442126 8.545727 6.759394 3.894334 2.514834 48 H 3.111806 7.776619 5.647043 3.725717 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709166 2.464214 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753622 4.298165 4.959714 2.479221 0.000000 41 H 8.257414 8.866755 10.172349 7.450349 5.536706 42 H 11.070689 12.230968 13.937826 11.672007 9.566246 43 H 9.655708 11.096952 13.091874 11.581533 9.261080 44 H 5.955849 7.009078 8.973022 8.261438 6.070480 45 H 4.829026 5.474463 7.277504 6.601026 4.538297 46 H 5.804410 6.861097 8.438358 6.353468 4.009290 47 H 5.388512 6.968944 8.867589 7.527513 5.133006 48 H 6.710704 8.105493 9.918280 8.070928 5.680734 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966344 4.506576 0.000000 45 H 4.552396 7.169166 6.066644 1.778082 0.000000 46 H 3.522797 6.479785 6.126906 4.755449 4.377547 47 H 4.896043 6.910785 6.020248 4.915514 4.848513 48 H 3.518273 5.183743 4.622188 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930897877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000047 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000051 -0.000003031 -0.000001368 2 9 -0.000000847 -0.000001313 -0.000000256 3 9 0.000001261 0.000002849 0.000000703 4 8 0.000000646 0.000000624 0.000000293 5 7 -0.000001714 0.000001083 0.000000864 6 7 -0.000002065 0.000001123 0.000000829 7 7 -0.000002660 0.000002226 0.000001475 8 7 0.000000167 -0.000000722 -0.000000565 9 7 0.000001237 0.000001383 0.000000105 10 6 -0.000002722 0.000002291 0.000001975 11 6 -0.000003191 0.000001035 0.000001596 12 6 -0.000001427 -0.000000507 0.000000190 13 6 -0.000000476 0.000000255 -0.000000119 14 6 0.000000739 -0.000000858 -0.000000573 15 6 0.000001788 -0.000000880 -0.000000833 16 6 0.000000830 -0.000001769 -0.000000622 17 6 0.000000091 -0.000002665 -0.000001069 18 6 0.000000703 -0.000001576 -0.000000929 19 6 0.000001308 0.000000586 0.000000177 20 6 0.000000604 -0.000000941 -0.000000607 21 6 0.000000200 -0.000001562 -0.000000647 22 6 0.000000330 -0.000000843 -0.000000467 23 6 0.000000902 0.000000269 -0.000000263 24 6 0.000001320 0.000000769 -0.000000124 25 6 0.000001220 0.000000203 -0.000000286 26 6 -0.000000113 0.000000461 -0.000000053 27 6 0.000000344 0.000001454 0.000000660 28 6 0.000000330 0.000001849 0.000000930 29 6 0.000000124 0.000001291 0.000000265 30 6 -0.000000469 0.000000117 0.000000370 31 6 -0.000000287 -0.000000451 0.000000164 32 1 -0.000002734 0.000002946 0.000001986 33 1 -0.000002496 0.000000937 0.000001127 34 1 0.000000512 0.000000583 0.000000065 35 1 0.000000124 -0.000001727 -0.000000743 36 1 -0.000000024 -0.000003285 -0.000001320 37 1 -0.000000290 -0.000002306 -0.000000838 38 1 0.000000053 -0.000001287 -0.000000542 39 1 0.000001874 0.000001579 0.000000136 40 1 0.000001551 0.000000544 -0.000000163 41 1 0.000000835 0.000002045 0.000000539 42 1 0.000000140 0.000001549 0.000000576 43 1 -0.000000813 -0.000000409 0.000000032 44 1 -0.000001852 -0.000000911 0.000000110 45 1 -0.000001492 -0.000000508 0.000000123 46 1 0.000002244 -0.000000179 -0.000000745 47 1 0.000002286 -0.000001656 -0.000001351 48 1 0.000001960 -0.000000662 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000132 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 24 110 DE= -5.00D-12 DEPred=-1.72D-11 R= 2.91D-01 Trust test= 2.91D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00222 0.00276 0.00315 0.00466 0.00591 Eigenvalues --- 0.00732 0.00944 0.01122 0.01554 0.01647 Eigenvalues --- 0.01756 0.01878 0.01993 0.02087 0.02108 Eigenvalues --- 0.02145 0.02152 0.02170 0.02189 0.02195 Eigenvalues --- 0.02210 0.02213 0.02226 0.02234 0.02251 Eigenvalues --- 0.02269 0.02275 0.02300 0.02389 0.02481 Eigenvalues --- 0.02614 0.02837 0.03292 0.03673 0.04549 Eigenvalues --- 0.04828 0.05032 0.05217 0.05543 0.05627 Eigenvalues --- 0.05694 0.06049 0.06752 0.07447 0.07913 Eigenvalues --- 0.08282 0.08595 0.09035 0.09433 0.12533 Eigenvalues --- 0.13954 0.15553 0.15826 0.15855 0.15955 Eigenvalues --- 0.15984 0.15988 0.15996 0.16005 0.16012 Eigenvalues --- 0.16023 0.16050 0.16305 0.17746 0.18096 Eigenvalues --- 0.19189 0.20016 0.21860 0.22020 0.22124 Eigenvalues --- 0.22630 0.22927 0.23206 0.23598 0.23796 Eigenvalues --- 0.24462 0.24526 0.24690 0.24951 0.25024 Eigenvalues --- 0.25203 0.25603 0.25898 0.26440 0.27651 Eigenvalues --- 0.29258 0.30032 0.30501 0.30961 0.33273 Eigenvalues --- 0.33634 0.33939 0.34449 0.34552 0.34581 Eigenvalues --- 0.34681 0.34945 0.35162 0.35430 0.35477 Eigenvalues --- 0.35504 0.35542 0.35569 0.35615 0.35657 Eigenvalues --- 0.35882 0.36049 0.36262 0.37249 0.38285 Eigenvalues --- 0.38936 0.39339 0.40534 0.42038 0.42548 Eigenvalues --- 0.43176 0.44674 0.45404 0.45794 0.46251 Eigenvalues --- 0.46762 0.47172 0.47321 0.47579 0.48038 Eigenvalues --- 0.49116 0.49945 0.50151 0.51656 0.52326 Eigenvalues --- 0.53348 0.54119 0.56046 0.58838 0.62202 Eigenvalues --- 0.65270 0.67945 1.29582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.30536035D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21542939D-03 Quartic linear search produced a step of -0.35922. Iteration 1 RMS(Cart)= 0.00001666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86869 0.00000 -0.00000 0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 -0.00000 2.25561 A6 1.79080 0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93272 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 -0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 0.00000 0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 0.00000 0.00000 2.08637 A55 2.10276 0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 -0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06799 0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 -0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 -0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A84 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 -0.00000 -0.00000 -0.00000 -3.11258 D5 1.23657 -0.00000 -0.00001 0.00002 0.00001 1.23659 D6 -0.88327 0.00000 -0.00001 0.00002 0.00001 -0.88325 D7 -2.98143 -0.00000 -0.00001 0.00002 0.00001 -2.98142 D8 0.00622 0.00000 -0.00000 0.00000 0.00000 0.00623 D9 3.08469 -0.00000 0.00000 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0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.848091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947412 6.664825 2 9 0 -2.011676 10.803065 2.889770 3 9 0 2.350248 9.529769 -0.057541 4 8 0 1.107039 8.410696 4.442013 5 7 0 1.134218 11.170561 5.057567 6 7 0 2.182588 10.901266 5.861198 7 7 0 2.702045 12.555234 4.412891 8 7 0 -0.483032 7.355935 6.490641 9 7 0 3.712637 4.225108 12.039500 10 6 0 3.095514 11.755737 5.439663 11 6 0 1.462534 12.152715 4.199062 12 6 0 -0.086749 10.392900 5.137865 13 6 0 -0.045006 9.172794 4.182604 14 6 0 -1.330217 8.307878 4.366044 15 6 0 -1.303475 7.079285 3.446908 16 6 0 -1.463204 7.860778 5.798680 17 6 0 -2.194698 7.255932 8.035764 18 6 0 -0.875986 7.013161 7.769644 19 6 0 2.938061 4.698396 11.320600 20 6 0 0.107487 6.424502 8.696826 21 6 0 -0.142978 6.372139 10.074304 22 6 0 0.779608 5.803967 10.938436 23 6 0 1.975766 5.285864 10.427737 24 6 0 2.242400 5.340288 9.055400 25 6 0 1.310183 5.907548 8.199316 26 6 0 0.060980 9.664509 2.744027 27 6 0 1.175190 9.353312 1.965694 28 6 0 1.265679 9.842697 0.671711 29 6 0 0.286416 10.641195 0.103395 30 6 0 -0.830070 10.957701 0.870897 31 6 0 -0.920389 10.467517 2.162839 32 1 0 4.075860 11.808463 5.891471 33 1 0 0.775071 12.536823 3.457758 34 1 0 0.974042 7.975492 5.303717 35 1 0 -2.195505 8.928123 4.118687 36 1 0 -2.751215 7.051420 8.938315 37 1 0 -1.057063 6.792741 10.479330 38 1 0 0.584415 5.766561 12.004075 39 1 0 3.171395 4.937509 8.667978 40 1 0 1.505825 5.947201 7.134051 41 1 0 1.965562 8.736558 2.373467 42 1 0 0.399749 11.002877 -0.911427 43 1 0 -1.629393 11.578489 0.483754 44 1 0 -0.934979 11.038166 4.903602 45 1 0 -0.171370 10.052847 6.171524 46 1 0 -0.415503 6.478922 3.655513 47 1 0 -2.191302 6.465041 3.611136 48 1 0 -1.283017 7.385911 2.398733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828136 0.000000 3 F 8.713503 5.416115 0.000000 4 O 4.660591 4.226023 4.800403 0.000000 5 N 5.455229 3.838104 5.507746 2.827808 0.000000 6 N 5.987370 5.141097 6.077876 3.061671 1.348118 7 N 7.641758 5.254441 5.409432 4.440955 2.188837 8 N 2.555512 5.213994 7.458667 2.799594 4.384127 9 N 9.343842 12.639416 13.279078 9.057046 10.180125 10 C 7.260199 5.787308 5.977425 4.017292 2.082093 11 C 6.584095 3.950435 5.078046 3.766710 1.345158 12 C 4.072480 2.987894 5.803119 2.416293 1.449815 13 C 4.022180 2.863040 4.882981 1.405451 2.479356 14 C 2.842614 2.978210 5.882766 2.440606 3.840130 15 C 3.723279 3.831252 5.624564 2.928049 5.027436 16 C 1.734137 4.173683 7.184933 2.957889 4.272062 17 C 1.716966 6.252752 9.556592 5.014977 5.939331 18 C 2.539539 6.282224 8.832141 4.118085 5.355395 19 C 8.188735 11.525874 12.375369 8.027999 9.185224 20 C 3.984525 7.575261 9.555711 4.800782 6.068234 21 C 4.696680 8.645385 10.901426 6.118902 7.058593 22 C 6.071700 9.877412 11.715802 7.007550 7.969360 23 C 6.755382 10.156779 11.317774 6.807948 8.011029 24 C 6.293535 9.271143 10.030407 5.656836 7.155615 25 C 4.977567 7.949347 9.076227 4.519330 6.131954 26 C 5.240783 2.369273 3.620454 2.355726 2.961841 27 C 6.417427 3.621024 2.346354 2.650533 3.586607 28 C 7.575726 4.072241 1.343883 4.036207 4.584347 29 C 7.801784 3.615427 2.349590 4.946934 5.053991 30 C 6.868844 2.344345 3.607688 4.795049 4.629465 31 C 5.548986 1.353487 4.062822 3.679078 3.618720 32 H 8.065480 6.861423 6.600070 4.739161 3.123391 33 H 6.732123 3.330838 4.886807 4.254865 2.134255 34 H 4.165819 4.768314 5.749157 0.974487 3.208537 35 H 2.834383 2.249320 6.202156 3.358433 4.122752 36 H 2.452841 7.155883 10.634498 6.078691 6.864700 37 H 4.417745 8.636863 11.407310 6.614402 7.304966 38 H 6.771127 10.732037 12.757840 8.028036 8.818133 39 H 7.120637 9.729165 9.894332 5.846654 7.485726 40 H 4.918516 7.346166 8.078789 3.670818 5.633238 41 H 6.582527 4.511700 2.585917 2.263212 3.717513 42 H 8.834243 4.505995 2.589134 5.989906 6.016349 43 H 7.291707 2.556626 4.508636 5.761145 5.359451 44 H 4.094841 2.295663 6.138479 3.359539 2.079136 45 H 3.531239 3.836595 6.740431 2.705956 2.048107 46 H 4.207421 4.672509 5.544710 2.582338 5.136036 47 H 3.481095 4.401260 6.593741 3.918544 5.940805 48 H 4.619234 3.528315 4.881601 3.307197 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480078 6.441620 0.000000 9 N 9.224074 11.339200 7.628601 0.000000 10 C 1.319563 1.359513 5.767911 10.032400 0.000000 11 C 2.201658 1.320655 5.660889 11.374638 2.088853 12 C 2.435474 3.602589 3.348164 10.005476 3.474940 13 C 3.281382 4.363510 2.969827 10.016500 4.256132 14 C 4.615294 5.856736 2.477464 10.048945 5.712047 15 C 5.708675 6.852980 3.164487 10.350862 6.722454 16 C 4.747660 6.427101 1.301697 8.885678 6.006789 17 C 6.097362 8.073778 2.308074 7.753219 7.414467 18 C 5.302301 7.401666 1.381215 6.860056 6.610117 19 C 8.297674 10.464322 6.488058 1.157923 9.187832 20 C 5.691068 7.916420 2.466482 5.385899 6.925279 21 C 6.608443 8.853046 3.731774 4.830890 7.807103 22 C 7.330017 9.584263 4.877063 3.508247 8.427543 23 C 7.240773 9.463065 5.082481 2.596094 8.245846 24 C 6.413344 8.591834 4.250742 3.508571 7.413457 25 C 5.582572 7.775990 2.869323 4.832122 6.708532 26 C 3.968318 4.256363 4.434251 11.372225 4.565971 27 C 4.311144 4.309566 5.216738 11.585278 4.639801 28 C 5.375134 4.839156 6.565205 12.914005 5.453566 29 C 6.067569 5.298166 7.223704 13.977688 6.132618 30 C 5.829442 5.251064 6.683912 13.809478 6.076241 31 C 4.847108 4.747981 5.348186 12.569050 5.340840 32 H 2.099620 2.152030 6.400587 9.769210 1.080735 33 H 3.229964 2.150778 6.133742 12.302852 3.150000 34 H 3.214268 4.975299 1.978814 8.181446 4.336978 35 H 5.108555 6.101515 3.321220 10.943663 6.142904 36 H 6.973691 8.972707 3.350894 7.706281 8.279819 37 H 6.978715 9.172726 4.068948 5.637101 8.202040 38 H 8.164208 10.401755 5.836395 3.487564 9.234032 39 H 6.664994 8.738179 4.893303 3.488211 7.544269 40 H 5.159547 7.245809 2.520726 5.647925 6.255969 41 H 4.110636 4.391348 4.985264 10.809146 4.449022 42 H 7.004090 6.004892 8.298801 14.987991 6.940482 43 H 6.626215 5.929039 7.431473 14.701862 6.849614 44 H 3.264192 3.971175 4.035068 10.905922 4.128819 45 H 2.521356 4.196575 2.733551 9.136804 3.756060 46 H 5.583211 6.871265 2.968445 9.613140 6.584467 47 H 6.623728 7.853540 3.464596 10.531434 7.699701 48 H 6.029661 6.830773 4.169483 11.308918 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339593 1.550137 0.000000 14 C 4.755009 2.547398 1.559967 0.000000 15 C 5.827198 3.914052 2.551034 1.534590 0.000000 16 C 5.435021 2.956848 2.518804 1.506661 2.483360 17 C 7.216240 4.762545 4.810652 3.914174 4.677936 18 C 6.680775 4.355662 4.268652 3.669756 4.344326 19 C 10.414430 8.933256 8.936996 8.922578 9.254960 20 C 7.408001 5.334053 5.287207 4.936575 5.475509 21 C 8.397095 6.366955 6.524216 6.143358 6.765293 22 C 9.283973 7.446845 7.594092 7.342837 7.879636 23 C 9.285120 7.636657 7.628461 7.536989 7.918444 24 C 8.402463 6.804477 6.607909 6.600018 6.859485 25 C 7.418043 5.607342 5.350919 5.237104 5.548834 26 C 3.205098 2.506559 1.523982 2.531169 3.006520 27 C 3.592653 3.568739 2.536958 3.623765 3.675456 28 C 4.221035 4.698757 3.806972 4.768904 4.683878 29 C 4.521331 5.054383 4.348102 5.121333 5.137513 30 C 4.214354 4.367899 3.843127 4.414495 4.679963 31 C 3.558710 3.090518 2.553832 3.112252 3.643584 32 H 3.132448 4.460835 5.181555 6.618662 7.568241 33 H 1.081515 2.856903 3.537601 4.810529 5.839965 34 H 4.348342 2.645117 1.931031 2.509844 3.072135 35 H 4.877060 2.762454 2.165317 1.092984 2.159909 36 H 8.138760 5.719116 5.868609 4.950109 5.679109 37 H 8.632466 6.514131 6.807177 6.304166 7.042570 38 H 10.122860 8.306523 8.554180 8.274274 8.860727 39 H 8.657402 7.269009 6.957114 7.080291 7.202169 40 H 6.864724 5.126918 4.639026 4.612785 4.771667 41 H 3.905888 3.820647 2.739646 3.875085 3.819088 42 H 5.344973 6.099400 5.431037 6.173128 6.106606 43 H 4.867573 5.044415 4.688192 5.085133 5.397160 44 H 2.736177 1.091211 2.188951 2.810633 4.234441 45 H 3.312053 1.091443 2.178592 2.765429 4.188946 46 H 6.001199 4.198175 2.769844 2.164864 1.091992 47 H 6.785706 4.710427 3.502154 2.169655 1.092018 48 H 5.788062 4.239798 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737144 6.608809 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024284 2.501933 3.721219 1.401042 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315447 5.195717 4.263977 1.438170 2.789806 24 C 5.539910 4.939351 3.765103 2.455015 2.421146 25 C 4.155700 3.758866 2.487234 3.722156 1.400441 26 C 3.861021 6.236329 5.758852 10.319761 6.777583 27 C 4.886774 7.252647 6.585549 10.596707 7.417955 28 C 6.136824 8.537847 7.935594 11.944016 8.799315 29 C 6.574813 8.974320 8.560677 12.968183 9.573901 30 C 5.854471 8.179280 7.946962 12.750451 9.092529 31 C 4.506559 6.813911 6.585652 11.490647 7.752128 32 H 6.802504 8.040114 7.144455 9.017931 7.252934 33 H 5.688161 7.593778 7.199249 11.311221 8.077993 34 H 2.489642 4.245322 3.229470 7.127384 3.830102 35 H 2.120816 4.259074 4.328705 9.803654 5.703617 36 H 3.488745 1.079877 2.209918 6.601505 2.936582 37 H 4.818106 2.734918 2.724660 4.588576 2.160809 38 H 6.861882 5.068450 4.649429 2.673531 3.405619 39 H 6.185296 5.879603 4.636445 2.673579 3.405806 40 H 3.776259 4.027373 2.685753 4.597609 2.150682 41 H 4.924988 7.180642 6.337445 9.864263 6.984477 42 H 7.639955 10.041064 9.638793 13.993283 10.647322 43 H 6.488253 8.719915 8.630992 13.624776 9.850629 44 H 3.343050 5.069775 4.941492 9.816872 6.063100 45 H 2.571578 3.923261 3.505733 8.053055 4.429425 46 H 2.756877 4.791229 4.174150 8.553959 5.068661 47 H 2.695098 4.494758 4.395870 9.426941 5.581247 48 H 3.437675 5.711758 5.399195 10.229367 6.521027 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038300 9.086724 9.048665 7.955559 6.740582 27 C 8.739251 9.657351 9.422910 8.216278 7.123872 28 C 10.121158 11.043244 10.791153 9.566186 8.494246 29 C 10.854873 11.876032 11.752681 10.586024 9.433952 30 C 10.305444 11.423982 11.461921 10.391414 9.153712 31 C 8.942470 10.082152 10.175745 9.154185 7.887194 32 H 8.052845 8.508297 8.217811 7.430298 6.913460 33 H 9.089820 10.064388 10.129100 9.234542 8.167986 34 H 5.155287 6.041803 5.873086 4.756907 3.574056 35 H 6.798183 8.069734 8.394621 7.545773 6.169704 36 H 2.924858 4.245389 5.261170 5.279950 4.283633 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327023 9.130458 8.762343 7.500635 6.509481 42 H 11.934177 12.945741 12.796277 11.610251 10.478402 43 H 11.013363 12.183955 12.307603 11.286233 10.016515 44 H 7.009653 8.170426 8.489846 7.732980 6.498133 45 H 5.364710 6.456066 6.741637 6.029199 4.846695 46 H 6.425462 7.411128 7.280424 6.125334 4.893936 47 H 6.780620 7.934270 8.075949 7.110752 5.798498 48 H 7.825716 8.926561 8.915984 7.805406 6.523573 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533734 5.463824 6.245578 7.015998 7.070934 33 H 3.044590 3.538515 3.906542 3.883805 3.429571 34 H 3.199761 3.616800 5.002697 5.884059 5.638996 35 H 2.742933 4.022158 4.969697 5.021666 4.065925 36 H 7.287378 8.326632 9.605384 10.008472 9.166955 37 H 8.326583 9.166322 10.530278 11.147895 10.474751 38 H 10.060640 10.676277 12.062399 12.863788 12.365127 39 H 8.192216 8.270716 9.572507 10.686778 10.632445 40 H 5.931127 6.198614 7.549463 8.541116 8.353958 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746386 3.990344 4.917413 4.969042 4.034872 45 H 3.457243 4.471194 5.688340 6.113748 5.417499 46 H 3.347507 3.694307 4.800461 5.516770 5.290123 47 H 4.007648 4.731052 5.656810 5.990292 5.435610 48 H 2.667876 3.178203 3.938814 4.281189 3.911154 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972108 4.165173 0.000000 34 H 4.434430 4.965722 4.924722 0.000000 35 H 2.796605 7.125247 4.720579 3.515370 0.000000 36 H 7.805685 8.861245 8.518265 5.285995 5.201887 37 H 9.093222 8.517794 9.254926 5.684299 6.805415 38 H 11.009693 9.276783 10.904693 7.065832 8.938834 39 H 9.467867 7.465725 9.520416 5.037455 8.088551 40 H 7.143719 6.519469 7.581045 2.783322 5.628335 41 H 3.371838 5.125067 4.127344 3.185702 4.516300 42 H 3.388287 7.774456 4.645819 6.937066 6.028433 43 H 2.134543 7.864236 3.942658 6.556790 4.534056 44 H 2.799578 5.165051 2.694570 3.631036 2.580175 45 H 4.099089 4.604301 3.798738 2.525957 3.094554 46 H 4.288575 7.319553 6.176951 2.624335 3.062927 47 H 4.442139 8.545724 6.759395 3.894315 2.514835 48 H 3.111823 7.776616 5.647049 3.725702 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304733 0.000000 38 H 4.709158 2.464212 0.000000 39 H 6.294363 4.960114 4.302248 0.000000 40 H 4.753636 4.298165 4.959714 2.479220 0.000000 41 H 8.257415 8.866775 10.172367 7.450347 5.536698 42 H 11.070682 12.230981 13.937837 11.672005 9.566242 43 H 9.655694 11.096958 13.091877 11.581524 9.261071 44 H 5.955818 7.009086 8.973020 8.261407 6.070449 45 H 4.829005 5.474480 7.277507 6.600988 4.538256 46 H 5.804421 6.861090 8.438352 6.353471 4.009296 47 H 5.388522 6.968929 8.867575 7.527517 5.133014 48 H 6.710710 8.105489 9.918276 8.070929 5.680736 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484654 5.966348 4.506575 0.000000 45 H 4.552398 7.169165 6.066641 1.778082 0.000000 46 H 3.522787 6.479795 6.126921 4.755448 4.377539 47 H 4.896032 6.910795 6.020266 4.915515 4.848511 48 H 3.518260 5.183754 4.622211 4.442350 4.752080 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359062 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937412451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000029 -0.000002 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3405 1980. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000049 -0.000003071 -0.000001234 2 9 -0.000001153 -0.000001302 -0.000000248 3 9 0.000000868 0.000002949 0.000001037 4 8 0.000000402 0.000000717 0.000000184 5 7 -0.000002058 0.000000534 0.000000946 6 7 -0.000002065 0.000001405 0.000001204 7 7 -0.000003079 0.000002256 0.000001925 8 7 0.000000764 -0.000000682 -0.000000406 9 7 0.000001275 0.000001199 0.000000156 10 6 -0.000002564 0.000002177 0.000001453 11 6 -0.000002370 0.000001326 0.000001093 12 6 -0.000001318 -0.000000182 0.000000389 13 6 0.000000019 -0.000000098 0.000000234 14 6 0.000000554 -0.000001011 -0.000000655 15 6 0.000001666 -0.000000983 -0.000000953 16 6 0.000000333 -0.000001741 -0.000000819 17 6 0.000000196 -0.000002585 -0.000001151 18 6 0.000000316 -0.000001589 -0.000000783 19 6 0.000001195 0.000000796 0.000000017 20 6 0.000000587 -0.000000889 -0.000000524 21 6 0.000000180 -0.000001486 -0.000000615 22 6 0.000000217 -0.000000759 -0.000000460 23 6 0.000001011 0.000000140 -0.000000188 24 6 0.000001314 0.000000731 -0.000000252 25 6 0.000001330 0.000000165 -0.000000266 26 6 0.000000037 0.000000324 0.000000195 27 6 0.000000603 0.000001458 0.000000385 28 6 0.000000688 0.000001870 0.000000414 29 6 -0.000000000 0.000001173 0.000000590 30 6 -0.000000353 0.000000122 0.000000026 31 6 -0.000000493 -0.000000175 -0.000000118 32 1 -0.000002848 0.000002945 0.000002037 33 1 -0.000002614 0.000000833 0.000001038 34 1 0.000000633 0.000000741 0.000000109 35 1 0.000000157 -0.000001669 -0.000000696 36 1 0.000000089 -0.000003312 -0.000001411 37 1 -0.000000242 -0.000002288 -0.000000865 38 1 0.000000045 -0.000001309 -0.000000523 39 1 0.000001869 0.000001535 0.000000131 40 1 0.000001519 0.000000535 -0.000000190 41 1 0.000000882 0.000002032 0.000000664 42 1 0.000000146 0.000001499 0.000000627 43 1 -0.000000823 -0.000000468 0.000000076 44 1 -0.000001853 -0.000000953 0.000000097 45 1 -0.000001577 -0.000000525 0.000000225 46 1 0.000002270 -0.000000193 -0.000000696 47 1 0.000002309 -0.000001594 -0.000001352 48 1 0.000001986 -0.000000601 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001257 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 0.000000057 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 24 111 DE= 8.64D-12 DEPred=-1.85D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00136 0.00250 0.00322 0.00465 0.00623 Eigenvalues --- 0.00726 0.00944 0.01114 0.01518 0.01650 Eigenvalues --- 0.01754 0.01878 0.01989 0.02016 0.02104 Eigenvalues --- 0.02145 0.02152 0.02170 0.02189 0.02196 Eigenvalues --- 0.02210 0.02213 0.02226 0.02234 0.02252 Eigenvalues --- 0.02267 0.02270 0.02291 0.02388 0.02479 Eigenvalues --- 0.02573 0.02842 0.03026 0.03688 0.04541 Eigenvalues --- 0.04859 0.04999 0.05173 0.05499 0.05590 Eigenvalues --- 0.05664 0.06058 0.06767 0.07425 0.07928 Eigenvalues --- 0.08268 0.08560 0.09207 0.09415 0.12647 Eigenvalues --- 0.14134 0.15560 0.15816 0.15867 0.15958 Eigenvalues --- 0.15984 0.15990 0.15997 0.16006 0.16012 Eigenvalues --- 0.16025 0.16052 0.16298 0.17813 0.18099 Eigenvalues --- 0.19171 0.20062 0.21912 0.22016 0.22119 Eigenvalues --- 0.22778 0.22956 0.23197 0.23604 0.23802 Eigenvalues --- 0.24445 0.24522 0.24710 0.24970 0.25001 Eigenvalues --- 0.25282 0.25555 0.25879 0.26489 0.27588 Eigenvalues --- 0.29254 0.29943 0.30556 0.31007 0.33274 Eigenvalues --- 0.33611 0.33922 0.34330 0.34551 0.34580 Eigenvalues --- 0.34680 0.34945 0.35151 0.35432 0.35477 Eigenvalues --- 0.35504 0.35545 0.35571 0.35596 0.35652 Eigenvalues --- 0.35877 0.36037 0.36260 0.37216 0.38184 Eigenvalues --- 0.39023 0.39556 0.40485 0.42017 0.42549 Eigenvalues --- 0.43069 0.44613 0.45531 0.45785 0.46231 Eigenvalues --- 0.46670 0.47136 0.47297 0.47561 0.48058 Eigenvalues --- 0.49112 0.50033 0.50076 0.51980 0.52196 Eigenvalues --- 0.53372 0.54101 0.56150 0.58720 0.62159 Eigenvalues --- 0.65106 0.68022 1.29780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.63631924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36190237D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.116955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947335 6.664800 2 9 0 -2.011682 10.803056 2.889763 3 9 0 2.350265 9.529791 -0.057526 4 8 0 1.107034 8.410685 4.442008 5 7 0 1.134220 11.170549 5.057576 6 7 0 2.182594 10.901236 5.861195 7 7 0 2.702045 12.555235 4.412921 8 7 0 -0.483029 7.355948 6.490642 9 7 0 3.712648 4.225140 12.039504 10 6 0 3.095520 11.755714 5.439672 11 6 0 1.462533 12.152721 4.199089 12 6 0 -0.086749 10.392894 5.137868 13 6 0 -0.045008 9.172788 4.182605 14 6 0 -1.330224 8.307878 4.366041 15 6 0 -1.303497 7.079296 3.446890 16 6 0 -1.463211 7.860762 5.798672 17 6 0 -2.194711 7.255871 8.035743 18 6 0 -0.875988 7.013148 7.769636 19 6 0 2.938072 4.698425 11.320603 20 6 0 0.107490 6.424506 8.696823 21 6 0 -0.142948 6.372205 10.074308 22 6 0 0.779641 5.804042 10.938443 23 6 0 1.975774 5.285887 10.427738 24 6 0 2.242383 5.340251 9.055394 25 6 0 1.310163 5.907504 8.199307 26 6 0 0.060981 9.664510 2.744029 27 6 0 1.175197 9.353322 1.965702 28 6 0 1.265691 9.842710 0.671720 29 6 0 0.286426 10.641204 0.103401 30 6 0 -0.830066 10.957702 0.870897 31 6 0 -0.920389 10.467515 2.162838 32 1 0 4.075868 11.808430 5.891476 33 1 0 0.775065 12.536844 3.457798 34 1 0 0.974048 7.975504 5.303725 35 1 0 -2.195509 8.928132 4.118696 36 1 0 -2.751230 7.051325 8.938285 37 1 0 -1.057013 6.792850 10.479335 38 1 0 0.584470 5.766682 12.004087 39 1 0 3.171359 4.937432 8.667968 40 1 0 1.505783 5.947111 7.134036 41 1 0 1.965570 8.736572 2.373478 42 1 0 0.399762 11.002889 -0.911420 43 1 0 -1.629391 11.578486 0.483752 44 1 0 -0.934974 11.038164 4.903598 45 1 0 -0.171382 10.052842 6.171527 46 1 0 -0.415532 6.478920 3.655490 47 1 0 -2.191331 6.465061 3.611109 48 1 0 -1.283032 7.385934 2.398718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828165 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660601 4.226026 4.800399 0.000000 5 N 5.455275 3.838120 5.507733 2.827810 0.000000 6 N 5.987414 5.141109 6.077848 3.061660 1.348117 7 N 7.641804 5.254461 5.409433 4.440968 2.188837 8 N 2.555513 5.213987 7.458663 2.799584 4.384103 9 N 9.343839 12.639410 13.279064 9.057039 10.180094 10 C 7.260244 5.787323 5.977402 4.017291 2.082093 11 C 6.584142 3.950456 5.078051 3.766726 1.345159 12 C 4.072526 2.987905 5.803112 2.416296 1.449815 13 C 4.022199 2.863044 4.882980 1.405451 2.479355 14 C 2.842614 2.978203 5.882773 2.440607 3.840129 15 C 3.723252 3.831228 5.624574 2.928057 5.027438 16 C 1.734138 4.173687 7.184936 2.957889 4.272067 17 C 1.716966 6.252769 9.556596 5.014982 5.939357 18 C 2.539539 6.282226 8.832138 4.118081 5.355389 19 C 8.188732 11.525868 12.375356 8.027991 9.185193 20 C 3.984524 7.575258 9.555704 4.800776 6.068214 21 C 4.696684 8.645363 10.901401 6.118877 7.058532 22 C 6.071703 9.877392 11.715776 7.007527 7.969298 23 C 6.755379 10.156773 11.317762 6.807939 8.010999 24 C 6.293529 9.271154 10.030413 5.656846 7.155623 25 C 4.977560 7.949361 9.076237 4.519344 6.131972 26 C 5.240800 2.369274 3.620454 2.355724 2.961840 27 C 6.417440 3.621025 2.346354 2.650529 3.586597 28 C 7.575739 4.072242 1.343882 4.036204 4.584340 29 C 7.801800 3.615427 2.349589 4.946931 5.053990 30 C 6.868864 2.344345 3.607687 4.795048 4.629471 31 C 5.549008 1.353488 4.062822 3.679077 3.618727 32 H 8.065523 6.861437 6.600040 4.739156 3.123391 33 H 6.732167 3.330863 4.886832 4.254887 2.134255 34 H 4.165835 4.768318 5.749156 0.974487 3.208514 35 H 2.834387 2.249313 6.202168 3.358433 4.122746 36 H 2.452843 7.155909 10.634503 6.078697 6.864738 37 H 4.417754 8.636825 11.407271 6.614363 7.304877 38 H 6.771133 10.732007 12.757803 8.028005 8.818051 39 H 7.120628 9.729188 9.894352 5.846679 7.485760 40 H 4.918503 7.346197 8.078819 3.670860 5.633298 41 H 6.582536 4.511701 2.585917 2.263207 3.717495 42 H 8.834258 4.505995 2.589134 5.989903 6.016348 43 H 7.291728 2.556624 4.508636 5.761144 5.359461 44 H 4.094900 2.295671 6.138464 3.359539 2.079135 45 H 3.531285 3.836600 6.740429 2.705967 2.048109 46 H 4.207388 4.672493 5.544721 2.582351 5.136045 47 H 3.481054 4.401229 6.593751 3.918553 5.940806 48 H 4.619214 3.528283 4.881610 3.307199 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480047 6.441600 0.000000 9 N 9.224035 11.339161 7.628600 0.000000 10 C 1.319563 1.359513 5.767884 10.032356 0.000000 11 C 2.201658 1.320655 5.660871 11.374606 2.088853 12 C 2.435474 3.602588 3.348145 10.005458 3.474939 13 C 3.281373 4.363518 2.969816 10.016490 4.256130 14 C 4.615288 5.856742 2.477466 10.048947 5.712045 15 C 5.708671 6.852991 3.164511 10.350890 6.722456 16 C 4.747661 6.427109 1.301697 8.885676 6.006792 17 C 6.097388 8.073804 2.308074 7.753214 7.414493 18 C 5.302292 7.401661 1.381215 6.860054 6.610109 19 C 8.297635 10.464284 6.488057 1.157923 9.187788 20 C 5.691042 7.916399 2.466482 5.385897 6.925253 21 C 6.608373 8.852974 3.731765 4.830891 7.807028 22 C 7.329946 9.584189 4.877056 3.508247 8.427465 23 C 7.240735 9.463029 5.082479 2.596094 8.245805 24 C 6.413348 8.591847 4.250747 3.508571 7.413463 25 C 5.582586 7.776013 2.869332 4.832121 6.708550 26 C 3.968307 4.256373 4.434243 11.372215 4.565967 27 C 4.311120 4.309570 5.216733 11.585267 4.639784 28 C 5.375113 4.839162 6.565201 12.913993 5.453552 29 C 6.067559 5.298178 7.223698 13.977677 6.132613 30 C 5.829441 5.251081 6.683906 13.809468 6.076246 31 C 4.847109 4.747997 5.348179 12.569042 5.340845 32 H 2.099620 2.152030 6.400558 9.769159 1.080735 33 H 3.229964 2.150778 6.133729 12.302825 3.150000 34 H 3.214229 4.975283 1.978812 8.181435 4.336947 35 H 5.108545 6.101515 3.321217 10.943659 6.142898 36 H 6.973731 8.972745 3.350893 7.706270 8.279858 37 H 6.978618 9.172621 4.068932 5.637103 8.201935 38 H 8.164115 10.401653 5.836386 3.487564 9.233928 39 H 6.665027 8.738226 4.893314 3.488210 7.544309 40 H 5.159608 7.245882 2.520744 5.647925 6.256037 41 H 4.110601 4.391345 4.985258 10.809133 4.448994 42 H 7.004080 6.004905 8.298796 14.987979 6.940477 43 H 6.626220 5.929059 7.431467 14.701853 6.849623 44 H 3.264196 3.971168 4.035056 10.905908 4.128818 45 H 2.521365 4.196575 2.733532 9.136791 3.756066 46 H 5.583214 6.871287 2.968471 9.613172 6.584478 47 H 6.623727 7.853550 3.464633 10.531479 7.699704 48 H 6.029649 6.830778 4.169502 11.308943 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755017 2.547398 1.559967 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956856 2.518806 1.506662 2.483360 17 C 7.216265 4.762572 4.810661 3.914175 4.677928 18 C 6.680771 4.355661 4.268649 3.669757 4.344338 19 C 10.414399 8.933237 8.936985 8.922580 9.254988 20 C 7.407982 5.334041 5.287199 4.936576 5.475531 21 C 8.397032 6.366910 6.524188 6.143352 6.765318 22 C 9.283909 7.446802 7.594066 7.342832 7.879664 23 C 9.285091 7.636639 7.628450 7.536991 7.918471 24 C 8.402476 6.804488 6.607917 6.600027 6.859508 25 C 7.418066 5.607361 5.350932 5.237115 5.548854 26 C 3.205113 2.506558 1.523983 2.531170 3.006517 27 C 3.592661 3.568733 2.536958 3.623771 3.675465 28 C 4.221046 4.698752 3.806973 4.768909 4.683882 29 C 4.521347 5.054382 4.348103 5.121335 5.137506 30 C 4.214374 4.367902 3.843129 4.414493 4.679947 31 C 3.558730 3.090522 2.553834 3.112250 3.643569 32 H 3.132447 4.460835 5.181551 6.618659 7.568241 33 H 1.081515 2.856901 3.537618 4.810541 5.839981 34 H 4.348331 2.645104 1.931030 2.509859 3.072171 35 H 4.877060 2.762446 2.165317 1.092984 2.159909 36 H 8.138797 5.719152 5.868623 4.950111 5.679096 37 H 8.632371 6.514061 6.807134 6.304151 7.042591 38 H 10.122771 8.306464 8.554145 8.274266 8.860756 39 H 8.657445 7.269039 6.957136 7.080305 7.202192 40 H 6.864793 5.126970 4.639061 4.612803 4.771681 41 H 3.905890 3.820637 2.739644 3.875093 3.819107 42 H 5.344988 6.099399 5.431038 6.173129 6.106598 43 H 4.867594 5.044420 4.688194 5.085130 5.397139 44 H 2.736168 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178594 2.765428 4.188951 46 H 6.001221 4.198182 2.769849 2.164863 1.091992 47 H 6.785715 4.710427 3.502156 2.169655 1.092017 48 H 5.788068 4.239793 2.812082 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608804 5.702136 0.000000 20 C 3.595722 2.535414 1.474247 4.227974 0.000000 21 C 4.715927 3.024293 2.501934 3.721219 1.401042 22 C 5.973083 4.402300 3.774173 2.455048 2.421078 23 C 6.315446 5.195713 4.263976 1.438170 2.789804 24 C 5.539913 4.939341 3.765102 2.455015 2.421146 25 C 4.155703 3.758855 2.487232 3.722156 1.400442 26 C 3.861024 6.236338 5.758850 10.319751 6.777577 27 C 4.886777 7.252653 6.585547 10.596696 7.417949 28 C 6.136828 8.537854 7.935592 11.944004 8.799308 29 C 6.574816 8.974328 8.560675 12.968172 9.573895 30 C 5.854474 8.179292 7.946962 12.750441 9.092524 31 C 4.506562 6.813924 6.585651 11.490638 7.752124 32 H 6.802506 8.040139 7.144445 9.017881 7.252905 33 H 5.688173 7.593802 7.199246 11.311194 8.077978 34 H 2.489652 4.245330 3.229470 7.127373 3.830096 35 H 2.120816 4.259074 4.328702 9.803649 5.703613 36 H 3.488746 1.079877 2.209916 6.601494 2.936577 37 H 4.818095 2.734939 2.724660 4.588578 2.160808 38 H 6.861876 5.068460 4.649430 2.673530 3.405618 39 H 6.185301 5.879590 4.636444 2.673578 3.405806 40 H 3.776265 4.027354 2.685750 4.597609 2.150682 41 H 4.924991 7.180645 6.337442 9.864250 6.984469 42 H 7.639958 10.041073 9.638791 13.993271 10.647316 43 H 6.488256 8.719928 8.630992 13.624767 9.850625 44 H 3.343063 5.069813 4.941498 9.816859 6.063095 45 H 2.571586 3.923290 3.505733 8.053041 4.429414 46 H 2.756873 4.791216 4.174160 8.553992 5.068684 47 H 2.695102 4.494750 4.395892 9.426986 5.581283 48 H 3.437675 5.711753 5.399205 10.229391 6.521045 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417252 2.791957 2.407354 1.386972 0.000000 26 C 8.038274 9.086699 9.048655 7.955567 6.740594 27 C 8.739226 9.657325 9.422899 8.216286 7.123884 28 C 10.121133 11.043219 10.791142 9.566193 8.494256 29 C 10.854848 11.876007 11.752671 10.586031 9.433963 30 C 10.305420 11.423959 11.461913 10.391423 9.153725 31 C 8.942446 10.082129 10.175736 9.154195 7.887206 32 H 8.052766 8.508212 8.217764 7.430302 6.913475 33 H 9.089760 10.064328 10.129075 9.234557 8.168011 34 H 5.155261 6.041778 5.873075 4.756915 3.574072 35 H 6.798168 8.069722 8.394616 7.545778 6.169710 36 H 2.924874 4.245397 5.261161 5.279929 4.283612 37 H 1.084667 2.135841 3.386945 3.876037 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875928 39 H 3.875693 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.326997 9.130432 8.762331 7.500641 6.509491 42 H 11.934152 12.945716 12.796266 11.610257 10.478412 43 H 11.013340 12.183932 12.307595 11.286241 10.016527 44 H 7.009616 8.170390 8.489833 7.732995 6.498154 45 H 5.364662 6.456023 6.741623 6.029217 4.846720 46 H 6.425490 7.411160 7.280455 6.125360 4.893957 47 H 6.780667 7.934320 8.075992 7.110784 5.798525 48 H 7.825735 8.926584 8.916007 7.805427 6.523592 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463803 6.245558 7.015989 7.070936 33 H 3.044616 3.538540 3.906571 3.883838 3.429606 34 H 3.199762 3.616800 5.002698 5.884060 5.638998 35 H 2.742938 4.022168 4.969708 5.021674 4.065929 36 H 7.287391 8.326640 9.605393 10.008484 9.166973 37 H 8.326542 9.166282 10.530238 11.147855 10.474711 38 H 10.060605 10.676242 12.062364 12.863753 12.365093 39 H 8.192238 8.270738 9.572528 10.686799 10.632467 40 H 5.931161 6.198648 7.549494 8.541146 8.353988 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990332 4.917401 4.969033 4.034868 45 H 3.457244 4.471193 5.688339 6.113748 5.417500 46 H 3.347508 3.694319 4.800466 5.516765 5.290112 47 H 4.007643 4.731060 5.656812 5.990281 5.435588 48 H 2.667868 3.178210 3.938815 4.281176 3.911131 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972139 4.165174 0.000000 34 H 4.434432 4.965688 4.924720 0.000000 35 H 2.796607 7.125240 4.720583 3.515379 0.000000 36 H 7.805704 8.861284 8.518299 5.286003 5.201891 37 H 9.093181 8.517685 9.254835 5.684260 6.805390 38 H 11.009660 9.276670 10.904609 7.065799 8.938817 39 H 9.467889 7.465765 9.520460 5.037477 8.088562 40 H 7.143750 6.519536 7.581112 2.783371 5.628350 41 H 3.371838 5.125034 4.127362 3.185701 4.516311 42 H 3.388287 7.774448 4.645851 6.937066 6.028442 43 H 2.134542 7.864244 3.942691 6.556792 4.534058 44 H 2.799575 5.165051 2.694554 3.631027 2.580166 45 H 4.099091 4.604307 3.798731 2.525950 3.094540 46 H 4.288564 7.319562 6.176978 2.624381 3.062927 47 H 4.442119 8.545727 6.759406 3.894357 2.514832 48 H 3.111799 7.776609 5.647061 3.725731 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304782 0.000000 38 H 4.709177 2.464215 0.000000 39 H 6.294336 4.960116 4.302248 0.000000 40 H 4.753605 4.298165 4.959715 2.479222 0.000000 41 H 8.257418 8.866735 10.172331 7.450369 5.536733 42 H 11.070695 12.230941 13.937801 11.672025 9.566270 43 H 9.655715 11.096919 13.091844 11.581545 9.261100 44 H 5.955868 7.009024 8.972969 8.261439 6.070499 45 H 4.829045 5.474404 7.277448 6.601026 4.538318 46 H 5.804400 6.861116 8.438386 6.353495 4.009309 47 H 5.388506 6.968978 8.867632 7.527544 5.133024 48 H 6.710700 8.105504 9.918299 8.070951 5.680751 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484640 5.966339 4.506573 0.000000 45 H 4.552395 7.169165 6.066643 1.778082 0.000000 46 H 3.522811 6.479789 6.126904 4.755449 4.377553 47 H 4.896052 6.910782 6.020237 4.915509 4.848516 48 H 3.518278 5.183742 4.622181 4.442337 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931922041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000100 -0.000005 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000092 -0.000002899 -0.000001213 2 9 -0.000000819 -0.000001326 -0.000000249 3 9 0.000001244 0.000002857 0.000000754 4 8 0.000000601 0.000000916 0.000000260 5 7 -0.000002019 0.000001062 0.000000852 6 7 -0.000001956 0.000001258 0.000001063 7 7 -0.000002656 0.000001910 0.000001389 8 7 0.000000269 -0.000001093 -0.000000686 9 7 0.000001214 0.000001342 0.000000092 10 6 -0.000002805 0.000002526 0.000002003 11 6 -0.000002849 0.000001107 0.000001461 12 6 -0.000001458 -0.000000498 0.000000128 13 6 -0.000000376 0.000000049 -0.000000145 14 6 0.000000736 -0.000001064 -0.000000595 15 6 0.000001933 -0.000000820 -0.000000817 16 6 0.000000716 -0.000001434 -0.000000654 17 6 0.000000174 -0.000002719 -0.000001172 18 6 0.000000605 -0.000001468 -0.000000645 19 6 0.000001279 0.000000613 0.000000137 20 6 0.000000664 -0.000000947 -0.000000660 21 6 0.000000235 -0.000001512 -0.000000760 22 6 0.000000362 -0.000000942 -0.000000527 23 6 0.000000927 0.000000251 -0.000000232 24 6 0.000001399 0.000000762 0.000000026 25 6 0.000001037 0.000000269 -0.000000253 26 6 -0.000000074 0.000000463 0.000000078 27 6 0.000000464 0.000001477 0.000000558 28 6 0.000000245 0.000001912 0.000000878 29 6 0.000000244 0.000001199 0.000000314 30 6 -0.000000471 0.000000072 0.000000322 31 6 -0.000000483 -0.000000307 0.000000130 32 1 -0.000002777 0.000002940 0.000001991 33 1 -0.000002530 0.000000856 0.000001108 34 1 0.000000355 0.000000409 0.000000121 35 1 0.000000075 -0.000001716 -0.000000792 36 1 -0.000000058 -0.000003258 -0.000001386 37 1 -0.000000310 -0.000002332 -0.000000841 38 1 0.000000037 -0.000001311 -0.000000554 39 1 0.000001846 0.000001610 0.000000140 40 1 0.000001588 0.000000591 -0.000000182 41 1 0.000000831 0.000002061 0.000000531 42 1 0.000000105 0.000001536 0.000000578 43 1 -0.000000810 -0.000000439 0.000000015 44 1 -0.000001906 -0.000000838 0.000000132 45 1 -0.000001400 -0.000000611 0.000000135 46 1 0.000002270 -0.000000179 -0.000000748 47 1 0.000002275 -0.000001684 -0.000001309 48 1 0.000001936 -0.000000650 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000081 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 24 112 DE= -5.50D-11 DEPred=-4.12D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00251 0.00346 0.00461 0.00563 Eigenvalues --- 0.00723 0.00945 0.01103 0.01576 0.01649 Eigenvalues --- 0.01754 0.01877 0.01987 0.02010 0.02104 Eigenvalues --- 0.02144 0.02152 0.02169 0.02190 0.02196 Eigenvalues --- 0.02210 0.02213 0.02227 0.02234 0.02251 Eigenvalues --- 0.02267 0.02270 0.02290 0.02387 0.02482 Eigenvalues --- 0.02630 0.02843 0.02995 0.03695 0.04545 Eigenvalues --- 0.04875 0.05089 0.05195 0.05507 0.05580 Eigenvalues --- 0.05665 0.06063 0.06762 0.07419 0.07932 Eigenvalues --- 0.08267 0.08526 0.09240 0.09408 0.12589 Eigenvalues --- 0.14026 0.15586 0.15782 0.15853 0.15958 Eigenvalues --- 0.15982 0.15989 0.15996 0.16005 0.16011 Eigenvalues --- 0.16027 0.16052 0.16293 0.17796 0.17950 Eigenvalues --- 0.19138 0.20237 0.21906 0.22020 0.22112 Eigenvalues --- 0.22735 0.22943 0.23200 0.23598 0.23753 Eigenvalues --- 0.24443 0.24524 0.24726 0.24966 0.24997 Eigenvalues --- 0.25269 0.25570 0.25883 0.26503 0.27595 Eigenvalues --- 0.29258 0.30034 0.30588 0.31065 0.33272 Eigenvalues --- 0.33462 0.33978 0.34321 0.34552 0.34566 Eigenvalues --- 0.34682 0.34953 0.35149 0.35423 0.35477 Eigenvalues --- 0.35503 0.35544 0.35570 0.35599 0.35650 Eigenvalues --- 0.35877 0.36017 0.36267 0.37229 0.38163 Eigenvalues --- 0.38996 0.39420 0.40474 0.42025 0.42550 Eigenvalues --- 0.43067 0.44672 0.45455 0.45781 0.46231 Eigenvalues --- 0.46725 0.47162 0.47307 0.47547 0.48053 Eigenvalues --- 0.49181 0.50008 0.50077 0.52102 0.52325 Eigenvalues --- 0.53363 0.54118 0.56185 0.58731 0.62247 Eigenvalues --- 0.65080 0.67989 1.29750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.26843798D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56746 0.43254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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-0.00000 0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 0.00000 0.00000 0.00034 D115 -0.00125 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.602569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947362 6.664809 2 9 0 -2.011678 10.803063 2.889769 3 9 0 2.350254 9.529779 -0.057536 4 8 0 1.107034 8.410685 4.442007 5 7 0 1.134226 11.170548 5.057571 6 7 0 2.182596 10.901241 5.861198 7 7 0 2.702057 12.555222 4.412908 8 7 0 -0.483032 7.355945 6.490643 9 7 0 3.712648 4.225140 12.039505 10 6 0 3.095525 11.755713 5.439671 11 6 0 1.462545 12.152711 4.199076 12 6 0 -0.086746 10.392895 5.137865 13 6 0 -0.045008 9.172789 4.182603 14 6 0 -1.330224 8.307881 4.366043 15 6 0 -1.303498 7.079295 3.446897 16 6 0 -1.463210 7.860770 5.798676 17 6 0 -2.194708 7.255892 8.035750 18 6 0 -0.875989 7.013152 7.769639 19 6 0 2.938071 4.698424 11.320604 20 6 0 0.107488 6.424506 8.696825 21 6 0 -0.142971 6.372159 10.074305 22 6 0 0.779618 5.803995 10.938438 23 6 0 1.975774 5.285885 10.427739 24 6 0 2.242402 5.340294 9.055401 25 6 0 1.310182 5.907546 8.199315 26 6 0 0.060979 9.664508 2.744027 27 6 0 1.175192 9.353315 1.965696 28 6 0 1.265683 9.842703 0.671715 29 6 0 0.286420 10.641202 0.103398 30 6 0 -0.830069 10.957704 0.870898 31 6 0 -0.920389 10.467517 2.162840 32 1 0 4.075871 11.808431 5.891478 33 1 0 0.775082 12.536828 3.457777 34 1 0 0.974044 7.975497 5.303720 35 1 0 -2.195509 8.928134 4.118696 36 1 0 -2.751227 7.051358 8.938295 37 1 0 -1.057053 6.792767 10.479329 38 1 0 0.584430 5.766600 12.004078 39 1 0 3.171395 4.937510 8.667979 40 1 0 1.505819 5.947188 7.134048 41 1 0 1.965563 8.736562 2.373469 42 1 0 0.399754 11.002886 -0.911423 43 1 0 -1.629392 11.578492 0.483756 44 1 0 -0.934970 11.038166 4.903597 45 1 0 -0.171375 10.052844 6.171524 46 1 0 -0.415532 6.478921 3.655496 47 1 0 -2.191331 6.465060 3.611121 48 1 0 -1.283038 7.385929 2.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828156 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226025 4.800402 0.000000 5 N 5.455263 3.838115 5.507737 2.827809 0.000000 6 N 5.987400 5.141105 6.077863 3.061667 1.348118 7 N 7.641792 5.254457 5.409431 4.440961 2.188837 8 N 2.555512 5.213988 7.458666 2.799588 4.384109 9 N 9.343841 12.639410 13.279071 9.057041 10.180096 10 C 7.260230 5.787320 5.977415 4.017293 2.082093 11 C 6.584130 3.950450 5.078045 3.766718 1.345158 12 C 4.072514 2.987899 5.803113 2.416296 1.449815 13 C 4.022194 2.863042 4.882981 1.405451 2.479355 14 C 2.842613 2.978205 5.882772 2.440607 3.840129 15 C 3.723258 3.831235 5.624573 2.928055 5.027437 16 C 1.734138 4.173685 7.184936 2.957889 4.272065 17 C 1.716966 6.252764 9.556596 5.014981 5.939351 18 C 2.539539 6.282225 8.832141 4.118083 5.355391 19 C 8.188734 11.525868 12.375362 8.027993 9.185196 20 C 3.984525 7.575258 9.555708 4.800778 6.068218 21 C 4.696682 8.645377 10.901418 6.118895 7.058568 22 C 6.071701 9.877403 11.715793 7.007542 7.969331 23 C 6.755381 10.156773 11.317768 6.807942 8.011003 24 C 6.293533 9.271142 10.030405 5.656833 7.155596 25 C 4.977564 7.949347 9.076227 4.519328 6.131941 26 C 5.240795 2.369273 3.620454 2.355725 2.961841 27 C 6.417437 3.621024 2.346354 2.650531 3.586601 28 C 7.575736 4.072242 1.343883 4.036205 4.584342 29 C 7.801795 3.615427 2.349589 4.946933 5.053990 30 C 6.868858 2.344345 3.607687 4.795049 4.629469 31 C 5.549002 1.353487 4.062822 3.679077 3.618725 32 H 8.065509 6.861434 6.600059 4.739161 3.123391 33 H 6.732158 3.330856 4.886812 4.254875 2.134255 34 H 4.165830 4.768315 5.749158 0.974487 3.208520 35 H 2.834385 2.249314 6.202165 3.358433 4.122747 36 H 2.452842 7.155899 10.634503 6.078696 6.864728 37 H 4.417749 8.636852 11.407300 6.614392 7.304939 38 H 6.771130 10.732026 12.757828 8.028027 8.818100 39 H 7.120634 9.729166 9.894332 5.846654 7.485711 40 H 4.918512 7.346171 8.078794 3.670821 5.633234 41 H 6.582534 4.511701 2.585917 2.263210 3.717501 42 H 8.834254 4.505995 2.589134 5.989905 6.016348 43 H 7.291722 2.556625 4.508636 5.761144 5.359458 44 H 4.094886 2.295665 6.138466 3.359539 2.079136 45 H 3.531273 3.836595 6.740430 2.705964 2.048108 46 H 4.207396 4.672497 5.544719 2.582348 5.136043 47 H 3.481063 4.401238 6.593750 3.918551 5.940806 48 H 4.619217 3.528293 4.881610 3.307200 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480055 6.441604 0.000000 9 N 9.224038 11.339161 7.628601 0.000000 10 C 1.319563 1.359513 5.767891 10.032357 0.000000 11 C 2.201658 1.320655 5.660875 11.374607 2.088853 12 C 2.435474 3.602588 3.348151 10.005460 3.474940 13 C 3.281378 4.363515 2.969820 10.016492 4.256132 14 C 4.615290 5.856739 2.477466 10.048948 5.712046 15 C 5.708675 6.852987 3.164505 10.350886 6.722458 16 C 4.747660 6.427105 1.301697 8.885678 6.006790 17 C 6.097380 8.073797 2.308074 7.753217 7.414485 18 C 5.302294 7.401662 1.381215 6.860056 6.610110 19 C 8.297638 10.464285 6.488058 1.157923 9.187790 20 C 5.691046 7.916402 2.466482 5.385898 6.925257 21 C 6.608412 8.853015 3.731770 4.830890 7.807070 22 C 7.329982 9.584226 4.877060 3.508247 8.427503 23 C 7.240739 9.463031 5.082480 2.596094 8.245808 24 C 6.413318 8.591811 4.250744 3.508571 7.413428 25 C 5.582552 7.775975 2.869327 4.832122 6.708512 26 C 3.968314 4.256370 4.434246 11.372218 4.565972 27 C 4.311133 4.309567 5.216736 11.585271 4.639795 28 C 5.375125 4.839159 6.565203 12.913997 5.453562 29 C 6.067566 5.298174 7.223701 13.977680 6.132619 30 C 5.829444 5.251077 6.683908 13.809471 6.076248 31 C 4.847111 4.747993 5.348181 12.569043 5.340846 32 H 2.099620 2.152030 6.400565 9.769160 1.080735 33 H 3.229964 2.150778 6.133732 12.302826 3.150000 34 H 3.214243 4.975285 1.978812 8.181438 4.336957 35 H 5.108548 6.101514 3.321218 10.943660 6.142899 36 H 6.973717 8.972734 3.350893 7.706277 8.279845 37 H 6.978683 9.172691 4.068942 5.637101 8.202005 38 H 8.164169 10.401712 5.836392 3.487564 9.233987 39 H 6.664971 8.738161 4.893307 3.488211 7.544244 40 H 5.159536 7.245806 2.520733 5.647925 6.255960 41 H 4.110619 4.391344 4.985262 10.809139 4.449009 42 H 7.004087 6.004901 8.298799 14.987983 6.940484 43 H 6.626221 5.929054 7.431469 14.701855 6.849623 44 H 3.264194 3.971171 4.035061 10.905910 4.128818 45 H 2.521361 4.196575 2.733538 9.136792 3.756063 46 H 5.583216 6.871279 2.968465 9.613169 6.584477 47 H 6.623729 7.853546 3.464622 10.531471 7.699705 48 H 6.029657 6.830777 4.169497 11.308940 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518805 1.506662 2.483360 17 C 7.216260 4.762566 4.810660 3.914175 4.677929 18 C 6.680773 4.355663 4.268651 3.669757 4.344335 19 C 10.414400 8.933240 8.936988 8.922580 9.254984 20 C 7.407986 5.334045 5.287202 4.936576 5.475526 21 C 8.397069 6.366939 6.524206 6.143357 6.765309 22 C 9.283942 7.446827 7.594082 7.342837 7.879655 23 C 9.285093 7.636642 7.628454 7.536991 7.918466 24 C 8.402446 6.804468 6.607905 6.600023 6.859508 25 C 7.418032 5.607337 5.350917 5.237110 5.548855 26 C 3.205107 2.506558 1.523983 2.531170 3.006518 27 C 3.592655 3.568735 2.536958 3.623770 3.675463 28 C 4.221039 4.698753 3.806972 4.768907 4.683882 29 C 4.521339 5.054381 4.348103 5.121335 5.137510 30 C 4.214366 4.367899 3.843128 4.414494 4.679953 31 C 3.558723 3.090519 2.553833 3.112251 3.643574 32 H 3.132447 4.460836 5.181554 6.618661 7.568244 33 H 1.081515 2.856902 3.537609 4.810536 5.839973 34 H 4.348332 2.645108 1.931030 2.509854 3.072161 35 H 4.877059 2.762446 2.165316 1.092984 2.159909 36 H 8.138788 5.719143 5.868619 4.950110 5.679098 37 H 8.632436 6.514112 6.807165 6.304162 7.042580 38 H 10.122823 8.306501 8.554168 8.274273 8.860745 39 H 8.657389 7.269003 6.957113 7.080298 7.202195 40 H 6.864725 5.126921 4.639029 4.612793 4.771689 41 H 3.905885 3.820641 2.739645 3.875091 3.819102 42 H 5.344980 6.099398 5.431038 6.173129 6.106602 43 H 4.867587 5.044416 4.688193 5.085131 5.397146 44 H 2.736172 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178594 2.765427 4.188949 46 H 6.001212 4.198180 2.769848 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092018 48 H 5.788066 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400441 26 C 3.861023 6.236336 5.758852 10.319754 6.777579 27 C 4.886777 7.252653 6.585549 10.596700 7.417952 28 C 6.136827 8.537852 7.935594 11.944008 8.799312 29 C 6.574815 8.974326 8.560677 12.968175 9.573898 30 C 5.854473 8.179288 7.946963 12.750444 9.092526 31 C 4.506561 6.813920 6.585652 11.490640 7.752125 32 H 6.802504 8.040130 7.144446 9.017883 7.252909 33 H 5.688170 7.593799 7.199249 11.311196 8.077981 34 H 2.489648 4.245328 3.229471 7.127377 3.830098 35 H 2.120816 4.259074 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734926 2.724660 4.588577 2.160808 38 H 6.861880 5.068454 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673579 3.405806 40 H 3.776261 4.027366 2.685752 4.597609 2.150682 41 H 4.924991 7.180645 6.337445 9.864256 6.984474 42 H 7.639958 10.041071 9.638793 13.993276 10.647319 43 H 6.488255 8.719924 8.630993 13.624769 9.850626 44 H 3.343060 5.069805 4.941499 9.816861 6.063098 45 H 2.571583 3.923284 3.505735 8.053042 4.429418 46 H 2.756874 4.791219 4.174158 8.553988 5.068679 47 H 2.695100 4.494749 4.395885 9.426977 5.581272 48 H 3.437675 5.711753 5.399202 10.229389 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086714 9.048658 7.955556 6.740581 27 C 8.739243 9.657342 9.422903 8.216276 7.123871 28 C 10.121150 11.043235 10.791147 9.566183 8.494245 29 C 10.854865 11.876022 11.752675 10.586021 9.433952 30 C 10.305436 11.423973 11.461915 10.391412 9.153712 31 C 8.942462 10.082142 10.175738 9.154183 7.887193 32 H 8.052809 8.508252 8.217767 7.430264 6.913436 33 H 9.089797 10.064360 10.129078 9.234529 8.167979 34 H 5.155278 6.041793 5.873078 4.756904 3.574056 35 H 6.798176 8.069728 8.394618 7.545774 6.169706 36 H 2.924864 4.245392 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762337 7.500632 6.509480 42 H 11.934169 12.945731 12.796271 11.610248 10.478401 43 H 11.013355 12.183945 12.307597 11.286231 10.016515 44 H 7.009644 8.170414 8.489836 7.732976 6.498132 45 H 5.364694 6.456049 6.741626 6.029195 4.846693 46 H 6.425480 7.411151 7.280451 6.125362 4.893960 47 H 6.780646 7.934301 8.075983 7.110786 5.798529 48 H 7.825728 8.926577 8.916004 7.805427 6.523592 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533734 5.463817 6.245572 7.015998 7.070940 33 H 3.044602 3.538523 3.906551 3.883819 3.429589 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287387 8.326639 9.605391 10.008481 9.166967 37 H 8.326571 9.166312 10.530267 11.147884 10.474739 38 H 10.060628 10.676265 12.062388 12.863776 12.365115 39 H 8.192216 8.270717 9.572508 10.686778 10.632446 40 H 5.931131 6.198619 7.549468 8.541121 8.353962 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917401 4.969033 4.034865 45 H 3.457243 4.471193 5.688339 6.113746 5.417498 46 H 3.347507 3.694316 4.800465 5.516767 5.290116 47 H 4.007645 4.731059 5.656813 5.990287 5.435596 48 H 2.667871 3.178209 3.938817 4.281182 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376787 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965700 4.924717 0.000000 35 H 2.796606 7.125242 4.720582 3.515376 0.000000 36 H 7.805697 8.861270 8.518293 5.286001 5.201889 37 H 9.093210 8.517757 9.254898 5.684288 6.805404 38 H 11.009682 9.276733 10.904659 7.065821 8.938826 39 H 9.467868 7.465695 9.520407 5.037455 8.088554 40 H 7.143723 6.519457 7.581049 2.783329 5.628341 41 H 3.371838 5.125053 4.127347 3.185703 4.516308 42 H 3.388287 7.774457 4.645832 6.937067 6.028440 43 H 2.134542 7.864245 3.942677 6.556791 4.534058 44 H 2.799572 5.165050 2.694561 3.631030 2.580167 45 H 4.099089 4.604304 3.798734 2.525953 3.094542 46 H 4.288567 7.319563 6.176965 2.624368 3.062927 47 H 4.442126 8.545728 6.759400 3.894344 2.514833 48 H 3.111807 7.776616 5.647053 3.725723 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304752 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866764 10.172356 7.450347 5.536703 42 H 11.070691 12.230969 13.937825 11.672005 9.566246 43 H 9.655708 11.096947 13.091865 11.581524 9.261076 44 H 5.955856 7.009073 8.973005 8.261405 6.070455 45 H 4.829034 5.474460 7.277487 6.600988 4.538264 46 H 5.804406 6.861104 8.438374 6.353501 4.009321 47 H 5.388508 6.968950 8.867606 7.527553 5.133043 48 H 6.710701 8.105498 9.918291 8.070953 5.680757 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966338 4.506570 0.000000 45 H 4.552397 7.169163 6.066640 1.778082 0.000000 46 H 3.522804 6.479792 6.126909 4.755449 4.377549 47 H 4.896047 6.910788 6.020247 4.915510 4.848513 48 H 3.518275 5.183748 4.622191 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934797416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000046 -0.000003 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2056 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2245 203. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000035 -0.000002943 -0.000001235 2 9 -0.000001014 -0.000001290 -0.000000285 3 9 0.000001027 0.000002904 0.000000926 4 8 0.000000437 0.000000910 0.000000236 5 7 -0.000002095 0.000000814 0.000000959 6 7 -0.000002092 0.000001436 0.000001164 7 7 -0.000002958 0.000002326 0.000001798 8 7 0.000000685 -0.000000890 -0.000000498 9 7 0.000001339 0.000001241 0.000000203 10 6 -0.000002561 0.000002136 0.000001602 11 6 -0.000002534 0.000001046 0.000001135 12 6 -0.000001312 -0.000000160 0.000000244 13 6 -0.000000119 -0.000000126 0.000000051 14 6 0.000000544 -0.000001034 -0.000000625 15 6 0.000001815 -0.000000898 -0.000000898 16 6 0.000000379 -0.000001534 -0.000000752 17 6 0.000000211 -0.000002689 -0.000001184 18 6 0.000000459 -0.000001500 -0.000000780 19 6 0.000001043 0.000000775 -0.000000096 20 6 0.000000567 -0.000000911 -0.000000585 21 6 0.000000210 -0.000001455 -0.000000629 22 6 0.000000364 -0.000000906 -0.000000449 23 6 0.000000967 0.000000213 -0.000000151 24 6 0.000001378 0.000000748 -0.000000149 25 6 0.000001266 0.000000118 -0.000000258 26 6 -0.000000006 0.000000410 0.000000156 27 6 0.000000446 0.000001478 0.000000537 28 6 0.000000592 0.000001866 0.000000526 29 6 0.000000062 0.000001198 0.000000504 30 6 -0.000000463 0.000000119 0.000000187 31 6 -0.000000422 -0.000000291 -0.000000046 32 1 -0.000002800 0.000002935 0.000002028 33 1 -0.000002594 0.000000857 0.000001109 34 1 0.000000468 0.000000533 0.000000078 35 1 0.000000142 -0.000001790 -0.000000749 36 1 -0.000000003 -0.000003320 -0.000001360 37 1 -0.000000292 -0.000002282 -0.000000857 38 1 0.000000033 -0.000001286 -0.000000561 39 1 0.000001835 0.000001574 0.000000130 40 1 0.000001539 0.000000563 -0.000000194 41 1 0.000000869 0.000002019 0.000000604 42 1 0.000000137 0.000001522 0.000000584 43 1 -0.000000804 -0.000000450 0.000000045 44 1 -0.000001855 -0.000000935 0.000000206 45 1 -0.000001503 -0.000000605 0.000000169 46 1 0.000002302 -0.000000206 -0.000000716 47 1 0.000002321 -0.000001624 -0.000001318 48 1 0.000001953 -0.000000614 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000033 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 24 113 DE= 3.77D-11 DEPred=-3.60D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00142 0.00258 0.00340 0.00444 0.00532 Eigenvalues --- 0.00727 0.00931 0.01073 0.01546 0.01648 Eigenvalues --- 0.01753 0.01878 0.01982 0.02010 0.02104 Eigenvalues --- 0.02145 0.02153 0.02170 0.02190 0.02196 Eigenvalues --- 0.02210 0.02213 0.02227 0.02234 0.02251 Eigenvalues --- 0.02266 0.02271 0.02288 0.02386 0.02481 Eigenvalues --- 0.02623 0.02840 0.02982 0.03709 0.04555 Eigenvalues --- 0.04878 0.05110 0.05277 0.05479 0.05585 Eigenvalues --- 0.05663 0.06063 0.06774 0.07381 0.07902 Eigenvalues --- 0.08274 0.08529 0.09220 0.09400 0.12578 Eigenvalues --- 0.13989 0.15572 0.15785 0.15861 0.15956 Eigenvalues --- 0.15982 0.15989 0.15996 0.16004 0.16011 Eigenvalues --- 0.16024 0.16050 0.16281 0.17772 0.17927 Eigenvalues --- 0.19150 0.20182 0.21893 0.22015 0.22111 Eigenvalues --- 0.22778 0.22960 0.23193 0.23599 0.23755 Eigenvalues --- 0.24443 0.24523 0.24717 0.24965 0.24997 Eigenvalues --- 0.25295 0.25561 0.25886 0.26479 0.27607 Eigenvalues --- 0.29232 0.29847 0.30570 0.31101 0.33250 Eigenvalues --- 0.33605 0.33953 0.34396 0.34550 0.34587 Eigenvalues --- 0.34682 0.34964 0.35157 0.35412 0.35477 Eigenvalues --- 0.35502 0.35545 0.35570 0.35595 0.35649 Eigenvalues --- 0.35875 0.36033 0.36290 0.37227 0.38103 Eigenvalues --- 0.38905 0.39416 0.40523 0.42033 0.42550 Eigenvalues --- 0.43074 0.44614 0.45516 0.45784 0.46229 Eigenvalues --- 0.46720 0.47143 0.47314 0.47567 0.48058 Eigenvalues --- 0.49138 0.50039 0.50058 0.51977 0.52160 Eigenvalues --- 0.53354 0.54128 0.56163 0.58762 0.62409 Eigenvalues --- 0.65115 0.68026 1.29738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.50386347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42261398D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23656 -0.00000 0.00000 -0.00000 -0.00000 1.23656 D6 -0.88328 0.00000 0.00000 -0.00000 -0.00000 -0.88328 D7 -2.98145 0.00000 0.00000 -0.00000 -0.00000 -2.98145 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08470 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 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-0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.245052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947352 6.664805 2 9 0 -2.011676 10.803067 2.889771 3 9 0 2.350253 9.529780 -0.057536 4 8 0 1.107033 8.410681 4.442005 5 7 0 1.134226 11.170545 5.057573 6 7 0 2.182600 10.901234 5.861193 7 7 0 2.702054 12.555223 4.412910 8 7 0 -0.483032 7.355944 6.490641 9 7 0 3.712651 4.225152 12.039509 10 6 0 3.095527 11.755708 5.439667 11 6 0 1.462541 12.152712 4.199082 12 6 0 -0.086744 10.392891 5.137868 13 6 0 -0.045008 9.172787 4.182603 14 6 0 -1.330224 8.307879 4.366042 15 6 0 -1.303499 7.079295 3.446893 16 6 0 -1.463211 7.860767 5.798674 17 6 0 -2.194711 7.255883 8.035746 18 6 0 -0.875990 7.013148 7.769637 19 6 0 2.938073 4.698433 11.320607 20 6 0 0.107487 6.424505 8.696824 21 6 0 -0.142969 6.372167 10.074304 22 6 0 0.779621 5.804006 10.938439 23 6 0 1.975774 5.285890 10.427741 24 6 0 2.242399 5.340291 9.055401 25 6 0 1.310179 5.907540 8.199314 26 6 0 0.060979 9.664508 2.744028 27 6 0 1.175191 9.353315 1.965696 28 6 0 1.265683 9.842705 0.671715 29 6 0 0.286421 10.641206 0.103400 30 6 0 -0.830067 10.957709 0.870901 31 6 0 -0.920388 10.467521 2.162842 32 1 0 4.075876 11.808424 5.891469 33 1 0 0.775075 12.536834 3.457789 34 1 0 0.974043 7.975492 5.303718 35 1 0 -2.195509 8.928134 4.118696 36 1 0 -2.751231 7.051346 8.938290 37 1 0 -1.057049 6.792780 10.479328 38 1 0 0.584435 5.766619 12.004080 39 1 0 3.171391 4.937502 8.667980 40 1 0 1.505814 5.947175 7.134047 41 1 0 1.965562 8.736560 2.373468 42 1 0 0.399756 11.002892 -0.911420 43 1 0 -1.629389 11.578499 0.483760 44 1 0 -0.934970 11.038162 4.903604 45 1 0 -0.171371 10.052837 6.171526 46 1 0 -0.415533 6.478921 3.655491 47 1 0 -2.191332 6.465059 3.611118 48 1 0 -1.283040 7.385930 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828159 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455267 3.838113 5.507738 2.827811 0.000000 6 N 5.987408 5.141103 6.077857 3.061665 1.348118 7 N 7.641796 5.254452 5.409433 4.440965 2.188837 8 N 2.555513 5.213988 7.458666 2.799587 4.384107 9 N 9.343841 12.639406 13.279070 9.057039 10.180088 10 C 7.260237 5.787316 5.977410 4.017293 2.082093 11 C 6.584133 3.950446 5.078051 3.766722 1.345158 12 C 4.072518 2.987900 5.803114 2.416296 1.449815 13 C 4.022196 2.863043 4.882980 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723255 3.831237 5.624572 2.928055 5.027438 16 C 1.734138 4.173686 7.184936 2.957889 4.272066 17 C 1.716966 6.252765 9.556595 5.014982 5.939353 18 C 2.539539 6.282225 8.832141 4.118083 5.355391 19 C 8.188734 11.525864 12.375361 8.027991 9.185188 20 C 3.984525 7.575257 9.555707 4.800778 6.068215 21 C 4.696682 8.645372 10.901415 6.118892 7.058559 22 C 6.071701 9.877398 11.715790 7.007539 7.969320 23 C 6.755381 10.156770 11.317768 6.807941 8.010997 24 C 6.293533 9.271142 10.030408 5.656835 7.155595 25 C 4.977564 7.949349 9.076230 4.519331 6.131942 26 C 5.240796 2.369274 3.620454 2.355725 2.961841 27 C 6.417437 3.621025 2.346354 2.650531 3.586601 28 C 7.575736 4.072242 1.343883 4.036205 4.584342 29 C 7.801796 3.615427 2.349589 4.946932 5.053989 30 C 6.868860 2.344345 3.607687 4.795048 4.629468 31 C 5.549004 1.353488 4.062822 3.679078 3.618723 32 H 8.065517 6.861430 6.600050 4.739159 3.123391 33 H 6.732159 3.330852 4.886826 4.254881 2.134255 34 H 4.165831 4.768316 5.749157 0.974487 3.208521 35 H 2.834386 2.249316 6.202164 3.358433 4.122746 36 H 2.452842 7.155901 10.634503 6.078698 6.864732 37 H 4.417749 8.636845 11.407295 6.614387 7.304926 38 H 6.771130 10.732019 12.757824 8.028023 8.818086 39 H 7.120633 9.729169 9.894337 5.846657 7.485713 40 H 4.918511 7.346176 8.078799 3.670828 5.633242 41 H 6.582534 4.511701 2.585917 2.263209 3.717503 42 H 8.834254 4.505995 2.589134 5.989905 6.016347 43 H 7.291723 2.556625 4.508636 5.761144 5.359456 44 H 4.094887 2.295667 6.138470 3.359539 2.079135 45 H 3.531278 3.836597 6.740430 2.705963 2.048109 46 H 4.207394 4.672498 5.544717 2.582346 5.136042 47 H 3.481058 4.401242 6.593749 3.918550 5.940806 48 H 4.619214 3.528295 4.881609 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480054 6.441603 0.000000 9 N 9.224029 11.339153 7.628601 0.000000 10 C 1.319563 1.359513 5.767890 10.032349 0.000000 11 C 2.201658 1.320655 5.660874 11.374599 2.088853 12 C 2.435474 3.602588 3.348147 10.005451 3.474940 13 C 3.281376 4.363516 2.969818 10.016489 4.256131 14 C 4.615290 5.856740 2.477466 10.048948 5.712046 15 C 5.708674 6.852988 3.164507 10.350890 6.722457 16 C 4.747661 6.427107 1.301697 8.885677 6.006792 17 C 6.097386 8.073801 2.308074 7.753216 7.414491 18 C 5.302296 7.401663 1.381215 6.860055 6.610112 19 C 8.297630 10.464279 6.488057 1.157923 9.187784 20 C 5.691045 7.916401 2.466482 5.385898 6.925257 21 C 6.608405 8.853007 3.731769 4.830890 7.807063 22 C 7.329973 9.584217 4.877059 3.508247 8.427495 23 C 7.240733 9.463027 5.082480 2.596094 8.245803 24 C 6.413317 8.591814 4.250745 3.508571 7.413430 25 C 5.582554 7.775980 2.869328 4.832122 6.708516 26 C 3.968310 4.256369 4.434245 11.372215 4.565968 27 C 4.311128 4.309569 5.216735 11.585269 4.639790 28 C 5.375119 4.839159 6.565203 12.913996 5.453556 29 C 6.067561 5.298172 7.223701 13.977678 6.132613 30 C 5.829440 5.251072 6.683907 13.809468 6.076242 31 C 4.847107 4.747989 5.348181 12.569040 5.340841 32 H 2.099620 2.152030 6.400565 9.769152 1.080735 33 H 3.229964 2.150778 6.133730 12.302818 3.150000 34 H 3.214242 4.975289 1.978812 8.181436 4.336958 35 H 5.108548 6.101513 3.321217 10.943659 6.142899 36 H 6.973726 8.972739 3.350893 7.706276 8.279853 37 H 6.978674 9.172679 4.068940 5.637101 8.201995 38 H 8.164157 10.401698 5.836390 3.487564 9.233975 39 H 6.664972 8.738168 4.893309 3.488211 7.544249 40 H 5.159544 7.245818 2.520736 5.647924 6.255971 41 H 4.110614 4.391348 4.985261 10.809138 4.449006 42 H 7.004082 6.004898 8.298798 14.987981 6.940477 43 H 6.626216 5.929048 7.431469 14.701851 6.849617 44 H 3.264195 3.971171 4.035055 10.905899 4.128818 45 H 2.521362 4.196575 2.733532 9.136781 3.756064 46 H 5.583213 6.871280 2.968468 9.613175 6.584475 47 H 6.623728 7.853547 3.464624 10.531475 7.699704 48 H 6.029655 6.830778 4.169499 11.308945 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518805 1.506662 2.483360 17 C 7.216261 4.762567 4.810660 3.914175 4.677928 18 C 6.680772 4.355660 4.268651 3.669757 4.344335 19 C 10.414393 8.933231 8.936985 8.922580 9.254988 20 C 7.407983 5.334040 5.287201 4.936576 5.475528 21 C 8.397060 6.366929 6.524202 6.143356 6.765311 22 C 9.283932 7.446816 7.594077 7.342835 7.879658 23 C 9.285088 7.636635 7.628451 7.536991 7.918470 24 C 8.402447 6.804465 6.607906 6.600024 6.859511 25 C 7.418036 5.607336 5.350919 5.237111 5.548858 26 C 3.205108 2.506558 1.523983 2.531170 3.006518 27 C 3.592660 3.568735 2.536958 3.623769 3.675462 28 C 4.221043 4.698754 3.806972 4.768907 4.683882 29 C 4.521340 5.054382 4.348103 5.121335 5.137510 30 C 4.214365 4.367900 3.843128 4.414494 4.679954 31 C 3.558721 3.090520 2.553833 3.112251 3.643575 32 H 3.132447 4.460835 5.181552 6.618660 7.568242 33 H 1.081515 2.856902 3.537613 4.810537 5.839976 34 H 4.348335 2.645107 1.931030 2.509854 3.072160 35 H 4.877058 2.762447 2.165316 1.092984 2.159909 36 H 8.138790 5.719145 5.868621 4.950110 5.679097 37 H 8.632422 6.514099 6.807158 6.304159 7.042582 38 H 10.122809 8.306488 8.554161 8.274271 8.860748 39 H 8.657394 7.269003 6.957115 7.080300 7.202198 40 H 6.864735 5.126925 4.639034 4.612796 4.771691 41 H 3.905892 3.820641 2.739645 3.875090 3.819100 42 H 5.344981 6.099399 5.431038 6.173129 6.106602 43 H 4.867584 5.044417 4.688194 5.085132 5.397148 44 H 2.736171 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188949 46 H 6.001214 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236337 5.758851 10.319752 6.777578 27 C 4.886776 7.252653 6.585549 10.596699 7.417951 28 C 6.136827 8.537853 7.935594 11.944007 8.799311 29 C 6.574815 8.974327 8.560677 12.968174 9.573898 30 C 5.854474 8.179289 7.946963 12.750441 9.092525 31 C 4.506562 6.813921 6.585652 11.490637 7.752124 32 H 6.802506 8.040138 7.144449 9.017876 7.252910 33 H 5.688169 7.593798 7.199247 11.311189 8.077978 34 H 2.489649 4.245329 3.229471 7.127375 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734928 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673530 3.405619 39 H 6.185299 5.879596 4.636445 2.673578 3.405806 40 H 3.776263 4.027364 2.685752 4.597609 2.150682 41 H 4.924990 7.180645 6.337444 9.864255 6.984473 42 H 7.639958 10.041071 9.638793 13.993274 10.647319 43 H 6.488255 8.719925 8.630993 13.624766 9.850625 44 H 3.343058 5.069803 4.941494 9.816850 6.063091 45 H 2.571583 3.923286 3.505731 8.053031 4.429411 46 H 2.756875 4.791219 4.174160 8.553993 5.068683 47 H 2.695099 4.494747 4.395885 9.426981 5.581274 48 H 3.437675 5.711752 5.399203 10.229393 6.521043 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038287 9.086710 9.048656 7.955557 6.740583 27 C 8.739240 9.657338 9.422902 8.216278 7.123874 28 C 10.121147 11.043232 10.791146 9.566186 8.494248 29 C 10.854861 11.876018 11.752673 10.586023 9.433954 30 C 10.305432 11.423969 11.461913 10.391414 9.153714 31 C 8.942457 10.082138 10.175736 9.154184 7.887195 32 H 8.052804 8.508245 8.217763 7.430266 6.913440 33 H 9.089786 10.064349 10.129072 9.234530 8.167982 34 H 5.155275 6.041790 5.873077 4.756905 3.574058 35 H 6.798174 8.069726 8.394617 7.545775 6.169707 36 H 2.924867 4.245394 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327012 9.130446 8.762336 7.500634 6.509482 42 H 11.934165 12.945728 12.796269 11.610250 10.478404 43 H 11.013350 12.183941 12.307594 11.286232 10.016517 44 H 7.009631 8.170401 8.489827 7.732971 6.498130 45 H 5.364682 6.456036 6.741615 6.029189 4.846690 46 H 6.425484 7.411156 7.280456 6.125366 4.893964 47 H 6.780649 7.934304 8.075987 7.110788 5.798530 48 H 7.825730 8.926580 8.916008 7.805431 6.523595 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463810 6.245564 7.015990 7.070933 33 H 3.044608 3.538534 3.906563 3.883827 3.429592 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065928 36 H 7.287388 8.326639 9.605391 10.008481 9.166968 37 H 8.326565 9.166306 10.530261 11.147878 10.474732 38 H 10.060622 10.676260 12.062383 12.863771 12.365108 39 H 8.192219 8.270721 9.572512 10.686782 10.632449 40 H 5.931137 6.198625 7.549473 8.541126 8.353968 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347506 3.694314 4.800464 5.516766 5.290115 47 H 4.007646 4.731059 5.656813 5.990288 5.435598 48 H 2.667873 3.178210 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434431 4.965700 4.924721 0.000000 35 H 2.796607 7.125241 4.720580 3.515376 0.000000 36 H 7.805699 8.861280 8.518292 5.286003 5.201889 37 H 9.093203 8.517749 9.254882 5.684284 6.805400 38 H 11.009675 9.276722 10.904644 7.065817 8.938823 39 H 9.467871 7.465700 9.520413 5.037457 8.088556 40 H 7.143729 6.519468 7.581059 2.783335 5.628344 41 H 3.371838 5.125047 4.127359 3.185702 4.516307 42 H 3.388287 7.774448 4.645840 6.937067 6.028439 43 H 2.134542 7.864238 3.942677 6.556791 4.534058 44 H 2.799575 5.165051 2.694559 3.631029 2.580166 45 H 4.099090 4.604305 3.798733 2.525951 3.094544 46 H 4.288567 7.319560 6.176969 2.624367 3.062927 47 H 4.442128 8.545727 6.759403 3.894343 2.514834 48 H 3.111809 7.776614 5.647059 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866759 10.172352 7.450351 5.536709 42 H 11.070692 12.230963 13.937819 11.672010 9.566252 43 H 9.655709 11.096939 13.091858 11.581527 9.261081 44 H 5.955855 7.009057 8.972989 8.261403 6.070458 45 H 4.829038 5.474446 7.277472 6.600984 4.538266 46 H 5.804405 6.861108 8.438379 6.353505 4.009324 47 H 5.388504 6.968953 8.867611 7.527554 5.133042 48 H 6.710700 8.105499 9.918294 8.070957 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966342 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522801 6.479791 6.126910 4.755448 4.377548 47 H 4.896045 6.910789 6.020250 4.915510 4.848513 48 H 3.518274 5.183748 4.622193 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935398800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000012 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. 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 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1114. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000058 -0.000002919 -0.000001245 2 9 -0.000000985 -0.000001327 -0.000000246 3 9 0.000001062 0.000002909 0.000000911 4 8 0.000000467 0.000000803 0.000000304 5 7 -0.000001955 0.000000840 0.000000841 6 7 -0.000002118 0.000001424 0.000001236 7 7 -0.000002897 0.000002152 0.000001655 8 7 0.000000620 -0.000000968 -0.000000472 9 7 0.000001289 0.000001225 0.000000154 10 6 -0.000002642 0.000002261 0.000001716 11 6 -0.000002571 0.000001121 0.000001212 12 6 -0.000001383 -0.000000321 0.000000289 13 6 -0.000000154 0.000000037 0.000000028 14 6 0.000000561 -0.000001087 -0.000000629 15 6 0.000001871 -0.000000858 -0.000000858 16 6 0.000000398 -0.000001571 -0.000000793 17 6 0.000000205 -0.000002641 -0.000001124 18 6 0.000000487 -0.000001533 -0.000000774 19 6 0.000001227 0.000000714 0.000000084 20 6 0.000000598 -0.000000909 -0.000000598 21 6 0.000000174 -0.000001456 -0.000000711 22 6 0.000000286 -0.000000905 -0.000000429 23 6 0.000000915 0.000000224 -0.000000241 24 6 0.000001414 0.000000755 -0.000000171 25 6 0.000001162 0.000000214 -0.000000258 26 6 -0.000000069 0.000000414 0.000000183 27 6 0.000000554 0.000001482 0.000000450 28 6 0.000000511 0.000001872 0.000000611 29 6 0.000000059 0.000001199 0.000000474 30 6 -0.000000407 0.000000088 0.000000157 31 6 -0.000000485 -0.000000265 -0.000000009 32 1 -0.000002814 0.000002962 0.000002032 33 1 -0.000002576 0.000000820 0.000001053 34 1 0.000000497 0.000000580 0.000000053 35 1 0.000000111 -0.000001755 -0.000000775 36 1 0.000000033 -0.000003300 -0.000001367 37 1 -0.000000291 -0.000002317 -0.000000872 38 1 0.000000028 -0.000001346 -0.000000542 39 1 0.000001864 0.000001601 0.000000147 40 1 0.000001548 0.000000605 -0.000000179 41 1 0.000000874 0.000002038 0.000000605 42 1 0.000000127 0.000001513 0.000000601 43 1 -0.000000805 -0.000000466 0.000000047 44 1 -0.000001879 -0.000000891 0.000000134 45 1 -0.000001496 -0.000000582 0.000000176 46 1 0.000002273 -0.000000198 -0.000000726 47 1 0.000002292 -0.000001630 -0.000001323 48 1 0.000001960 -0.000000609 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000052 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 24 114 DE= -2.32D-11 DEPred=-2.25D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00130 0.00260 0.00340 0.00440 0.00704 Eigenvalues --- 0.00920 0.00993 0.01102 0.01600 0.01651 Eigenvalues --- 0.01760 0.01883 0.01963 0.02004 0.02104 Eigenvalues --- 0.02146 0.02154 0.02172 0.02190 0.02197 Eigenvalues --- 0.02210 0.02212 0.02227 0.02234 0.02252 Eigenvalues --- 0.02262 0.02270 0.02289 0.02392 0.02481 Eigenvalues --- 0.02666 0.02835 0.03094 0.03704 0.04566 Eigenvalues --- 0.04892 0.05202 0.05430 0.05482 0.05594 Eigenvalues --- 0.05670 0.06111 0.06770 0.07243 0.07966 Eigenvalues --- 0.08257 0.08777 0.09283 0.09549 0.12622 Eigenvalues --- 0.14335 0.15618 0.15821 0.15864 0.15962 Eigenvalues --- 0.15984 0.15990 0.15997 0.16006 0.16012 Eigenvalues --- 0.16033 0.16054 0.16318 0.17857 0.18004 Eigenvalues --- 0.19217 0.20240 0.21964 0.22037 0.22145 Eigenvalues --- 0.22779 0.23040 0.23224 0.23604 0.23768 Eigenvalues --- 0.24451 0.24542 0.24723 0.24975 0.25002 Eigenvalues --- 0.25311 0.25563 0.25880 0.26445 0.27749 Eigenvalues --- 0.29278 0.30083 0.30561 0.31162 0.33246 Eigenvalues --- 0.33604 0.34042 0.34384 0.34556 0.34588 Eigenvalues --- 0.34699 0.34986 0.35155 0.35420 0.35478 Eigenvalues --- 0.35502 0.35545 0.35572 0.35624 0.35653 Eigenvalues --- 0.35863 0.36048 0.36283 0.37462 0.37901 Eigenvalues --- 0.39175 0.39515 0.40432 0.42066 0.42550 Eigenvalues --- 0.43178 0.44701 0.45703 0.45827 0.46326 Eigenvalues --- 0.46782 0.47217 0.47382 0.47584 0.48072 Eigenvalues --- 0.49214 0.50102 0.50465 0.52193 0.53101 Eigenvalues --- 0.53388 0.54157 0.56125 0.58794 0.62426 Eigenvalues --- 0.65111 0.68419 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.19029002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30246054D-03 Skip linear search -- no minimum in search direction. 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 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.257311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947370 6.664813 2 9 0 -2.011679 10.803063 2.889768 3 9 0 2.350251 9.529776 -0.057538 4 8 0 1.107033 8.410686 4.442007 5 7 0 1.134227 11.170548 5.057570 6 7 0 2.182593 10.901243 5.861202 7 7 0 2.702062 12.555218 4.412907 8 7 0 -0.483032 7.355946 6.490643 9 7 0 3.712648 4.225136 12.039503 10 6 0 3.095525 11.755712 5.439675 11 6 0 1.462550 12.152707 4.199072 12 6 0 -0.086746 10.392897 5.137864 13 6 0 -0.045009 9.172790 4.182603 14 6 0 -1.330224 8.307881 4.366044 15 6 0 -1.303497 7.079294 3.446899 16 6 0 -1.463210 7.860772 5.798677 17 6 0 -2.194707 7.255899 8.035753 18 6 0 -0.875988 7.013155 7.769641 19 6 0 2.938071 4.698421 11.320603 20 6 0 0.107488 6.424507 8.696826 21 6 0 -0.142976 6.372147 10.074304 22 6 0 0.779613 5.803982 10.938437 23 6 0 1.975774 5.285883 10.427739 24 6 0 2.242407 5.340305 9.055402 25 6 0 1.310187 5.907558 8.199316 26 6 0 0.060978 9.664507 2.744026 27 6 0 1.175190 9.353314 1.965695 28 6 0 1.265681 9.842701 0.671713 29 6 0 0.286417 10.641199 0.103396 30 6 0 -0.830070 10.957702 0.870897 31 6 0 -0.920391 10.467517 2.162838 32 1 0 4.075869 11.808432 5.891486 33 1 0 0.775090 12.536822 3.457769 34 1 0 0.974042 7.975497 5.303720 35 1 0 -2.195510 8.928134 4.118696 36 1 0 -2.751225 7.051369 8.938299 37 1 0 -1.057062 6.792746 10.479328 38 1 0 0.584421 5.766578 12.004076 39 1 0 3.171404 4.937529 8.667980 40 1 0 1.505829 5.947209 7.134051 41 1 0 1.965561 8.736560 2.373468 42 1 0 0.399752 11.002883 -0.911425 43 1 0 -1.629393 11.578491 0.483754 44 1 0 -0.934970 11.038169 4.903595 45 1 0 -0.171376 10.052846 6.171523 46 1 0 -0.415531 6.478921 3.655499 47 1 0 -2.191330 6.465059 3.611125 48 1 0 -1.283038 7.385927 2.398726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828154 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660597 4.226024 4.800402 0.000000 5 N 5.455258 3.838116 5.507739 2.827808 0.000000 6 N 5.987393 5.141106 6.077870 3.061669 1.348118 7 N 7.641787 5.254460 5.409432 4.440958 2.188837 8 N 2.555512 5.213989 7.458666 2.799588 4.384110 9 N 9.343842 12.639411 13.279071 9.057042 10.180098 10 C 7.260224 5.787322 5.977423 4.017293 2.082093 11 C 6.584127 3.950453 5.078042 3.766713 1.345158 12 C 4.072510 2.987898 5.803114 2.416295 1.449815 13 C 4.022192 2.863041 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723260 3.831237 5.624572 2.928054 5.027437 16 C 1.734138 4.173685 7.184936 2.957888 4.272064 17 C 1.716966 6.252762 9.556595 5.014980 5.939347 18 C 2.539539 6.282225 8.832141 4.118083 5.355390 19 C 8.188735 11.525869 12.375363 8.027994 9.185198 20 C 3.984525 7.575259 9.555708 4.800778 6.068219 21 C 4.696682 8.645382 10.901422 6.118899 7.058577 22 C 6.071701 9.877408 11.715797 7.007546 7.969339 23 C 6.755382 10.156774 11.317769 6.807943 8.011005 24 C 6.293534 9.271139 10.030402 5.656830 7.155589 25 C 4.977565 7.949344 9.076223 4.519324 6.131932 26 C 5.240794 2.369273 3.620454 2.355725 2.961843 27 C 6.417435 3.621024 2.346354 2.650531 3.586602 28 C 7.575734 4.072242 1.343883 4.036206 4.584344 29 C 7.801794 3.615427 2.349590 4.946933 5.053992 30 C 6.868857 2.344345 3.607688 4.795049 4.629471 31 C 5.549000 1.353487 4.062822 3.679077 3.618726 32 H 8.065502 6.861437 6.600069 4.739161 3.123391 33 H 6.732157 3.330859 4.886803 4.254868 2.134255 34 H 4.165827 4.768315 5.749158 0.974487 3.208520 35 H 2.834385 2.249315 6.202164 3.358433 4.122748 36 H 2.452841 7.155897 10.634502 6.078695 6.864723 37 H 4.417748 8.636860 11.407307 6.614399 7.304954 38 H 6.771129 10.732033 12.757834 8.028033 8.818113 39 H 7.120635 9.729161 9.894326 5.846648 7.485698 40 H 4.918513 7.346163 8.078786 3.670811 5.633217 41 H 6.582533 4.511701 2.585917 2.263210 3.717502 42 H 8.834253 4.505995 2.589134 5.989905 6.016350 43 H 7.291720 2.556625 4.508636 5.761144 5.359460 44 H 4.094883 2.295665 6.138466 3.359539 2.079136 45 H 3.531267 3.836594 6.740430 2.705964 2.048108 46 H 4.207399 4.672498 5.544719 2.582347 5.136041 47 H 3.481066 4.401240 6.593750 3.918550 5.940805 48 H 4.619219 3.528295 4.881609 3.307200 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480054 6.441602 0.000000 9 N 9.224038 11.339159 7.628601 0.000000 10 C 1.319563 1.359513 5.767889 10.032355 0.000000 11 C 2.201658 1.320655 5.660875 11.374607 2.088853 12 C 2.435474 3.602589 3.348153 10.005464 3.474940 13 C 3.281380 4.363514 2.969821 10.016494 4.256133 14 C 4.615290 5.856739 2.477466 10.048948 5.712047 15 C 5.708676 6.852986 3.164503 10.350883 6.722458 16 C 4.747657 6.427104 1.301697 8.885678 6.006788 17 C 6.097373 8.073793 2.308074 7.753218 7.414478 18 C 5.302290 7.401659 1.381215 6.860056 6.610106 19 C 8.297638 10.464283 6.488058 1.157923 9.187788 20 C 5.691044 7.916400 2.466482 5.385899 6.925254 21 C 6.608419 8.853023 3.731772 4.830891 7.807076 22 C 7.329988 9.584233 4.877062 3.508247 8.427509 23 C 7.240739 9.463029 5.082480 2.596094 8.245806 24 C 6.413308 8.591799 4.250743 3.508571 7.413416 25 C 5.582540 7.775962 2.869325 4.832122 6.708499 26 C 3.968318 4.256372 4.434247 11.372219 4.565977 27 C 4.311139 4.309568 5.216736 11.585272 4.639800 28 C 5.375131 4.839161 6.565204 12.913998 5.453569 29 C 6.067572 5.298178 7.223702 13.977682 6.132626 30 C 5.829449 5.251081 6.683909 13.809472 6.076253 31 C 4.847114 4.747996 5.348182 12.569045 5.340851 32 H 2.099620 2.152030 6.400563 9.769157 1.080735 33 H 3.229964 2.150778 6.133732 12.302826 3.150000 34 H 3.214245 4.975283 1.978812 8.181440 4.336957 35 H 5.108549 6.101517 3.321218 10.943661 6.142901 36 H 6.973709 8.972729 3.350893 7.706278 8.279837 37 H 6.978696 9.172707 4.068945 5.637101 8.202018 38 H 8.164180 10.401725 5.836393 3.487564 9.233998 39 H 6.664956 8.738141 4.893305 3.488211 7.544225 40 H 5.159516 7.245783 2.520730 5.647925 6.255937 41 H 4.110625 4.391343 4.985262 10.809140 4.449014 42 H 7.004093 6.004905 8.298799 14.987984 6.940491 43 H 6.626224 5.929059 7.431470 14.701856 6.849629 44 H 3.264193 3.971172 4.035064 10.905914 4.128818 45 H 2.521358 4.196575 2.733540 9.136796 3.756061 46 H 5.583216 6.871276 2.968463 9.613165 6.584476 47 H 6.623729 7.853546 3.464620 10.531467 7.699705 48 H 6.029659 6.830777 4.169496 11.308938 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827203 3.914052 2.551035 1.534591 0.000000 16 C 5.435026 2.956853 2.518805 1.506661 2.483360 17 C 7.216257 4.762564 4.810659 3.914174 4.677929 18 C 6.680772 4.355664 4.268652 3.669757 4.344333 19 C 10.414400 8.933243 8.936990 8.922580 9.254981 20 C 7.407986 5.334047 5.287204 4.936576 5.475523 21 C 8.397078 6.366948 6.524212 6.143359 6.765306 22 C 9.283950 7.446835 7.594087 7.342838 7.879651 23 C 9.285093 7.636646 7.628455 7.536991 7.918464 24 C 8.402436 6.804465 6.607903 6.600021 6.859506 25 C 7.418022 5.607332 5.350914 5.237108 5.548854 26 C 3.205106 2.506558 1.523982 2.531170 3.006518 27 C 3.592653 3.568735 2.536958 3.623769 3.675462 28 C 4.221037 4.698753 3.806972 4.768907 4.683882 29 C 4.521339 5.054381 4.348103 5.121335 5.137510 30 C 4.214368 4.367899 3.843128 4.414494 4.679954 31 C 3.558724 3.090519 2.553832 3.112251 3.643575 32 H 3.132447 4.460835 5.181556 6.618661 7.568245 33 H 1.081515 2.856903 3.537606 4.810535 5.839970 34 H 4.348329 2.645109 1.931030 2.509852 3.072157 35 H 4.877062 2.762448 2.165317 1.092984 2.159909 36 H 8.138785 5.719140 5.868618 4.950109 5.679099 37 H 8.632452 6.514126 6.807173 6.304165 7.042577 38 H 10.122837 8.306513 8.554175 8.274275 8.860741 39 H 8.657373 7.268996 6.957108 7.080295 7.202193 40 H 6.864705 5.126909 4.639021 4.612790 4.771689 41 H 3.905882 3.820641 2.739646 3.875091 3.819101 42 H 5.344980 6.099398 5.431038 6.173129 6.106602 43 H 4.867590 5.044416 4.688193 5.085132 5.397148 44 H 2.736174 1.091211 2.188950 2.810633 4.234438 45 H 3.312052 1.091443 2.178594 2.765426 4.188948 46 H 6.001209 4.198179 2.769847 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169655 1.092018 48 H 5.788065 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024286 2.501933 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438171 2.789805 24 C 5.539910 4.939348 3.765103 2.455015 2.421146 25 C 4.155700 3.758864 2.487233 3.722157 1.400441 26 C 3.861023 6.236336 5.758852 10.319755 6.777580 27 C 4.886776 7.252652 6.585549 10.596701 7.417952 28 C 6.136827 8.537852 7.935594 11.944009 8.799312 29 C 6.574815 8.974326 8.560677 12.968177 9.573899 30 C 5.854473 8.179288 7.946963 12.750445 9.092526 31 C 4.506561 6.813919 6.585652 11.490642 7.752126 32 H 6.802501 8.040122 7.144441 9.017879 7.252904 33 H 5.688169 7.593798 7.199249 11.311196 8.077982 34 H 2.489647 4.245326 3.229470 7.127378 3.830098 35 H 2.120816 4.259073 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818104 2.734923 2.724660 4.588577 2.160808 38 H 6.861881 5.068453 4.649429 2.673531 3.405619 39 H 6.185297 5.879600 4.636445 2.673579 3.405806 40 H 3.776259 4.027368 2.685752 4.597609 2.150682 41 H 4.924990 7.180645 6.337445 9.864257 6.984474 42 H 7.639957 10.041070 9.638793 13.993277 10.647320 43 H 6.488255 8.719924 8.630994 13.624771 9.850627 44 H 3.343061 5.069805 4.941501 9.816865 6.063101 45 H 2.571582 3.923281 3.505735 8.053047 4.429420 46 H 2.756874 4.791220 4.174157 8.553984 5.068677 47 H 2.695100 4.494750 4.395883 9.426973 5.581269 48 H 3.437675 5.711753 5.399201 10.229386 6.521039 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086719 9.048660 7.955553 6.740577 27 C 8.739248 9.657346 9.422904 8.216273 7.123868 28 C 10.121155 11.043239 10.791148 9.566180 8.494242 29 C 10.854869 11.876027 11.752676 10.586018 9.433949 30 C 10.305441 11.423978 11.461916 10.391410 9.153709 31 C 8.942467 10.082147 10.175740 9.154181 7.887190 32 H 8.052813 8.508256 8.217763 7.430250 6.913421 33 H 9.089806 10.064369 10.129078 9.234520 8.167970 34 H 5.155282 6.041797 5.873079 4.756901 3.574051 35 H 6.798178 8.069730 8.394618 7.545773 6.169704 36 H 2.924862 4.245391 5.261168 5.279945 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327019 9.130453 8.762338 7.500629 6.509476 42 H 11.934173 12.945736 12.796272 11.610246 10.478398 43 H 11.013360 12.183950 12.307598 11.286228 10.016512 44 H 7.009654 8.170423 8.489840 7.732974 6.498129 45 H 5.364704 6.456059 6.741629 6.029192 4.846688 46 H 6.425476 7.411147 7.280447 6.125360 4.893959 47 H 6.780640 7.934294 8.075979 7.110784 5.798528 48 H 7.825726 8.926575 8.916002 7.805425 6.523591 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533739 5.463825 6.245582 7.016007 7.070947 33 H 3.044598 3.538515 3.906543 3.883813 3.429587 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287386 8.326638 9.605390 10.008480 9.166965 37 H 8.326579 9.166319 10.530274 11.147892 10.474747 38 H 10.060635 10.676272 12.062394 12.863783 12.365122 39 H 8.192210 8.270711 9.572501 10.686772 10.632440 40 H 5.931123 6.198611 7.549460 8.541113 8.353955 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917401 4.969032 4.034865 45 H 3.457243 4.471194 5.688339 6.113746 5.417497 46 H 3.347507 3.694315 4.800465 5.516768 5.290117 47 H 4.007646 4.731058 5.656813 5.990287 5.435598 48 H 2.667872 3.178209 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376792 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965701 4.924713 0.000000 35 H 2.796607 7.125243 4.720584 3.515375 0.000000 36 H 7.805696 8.861260 8.518292 5.286000 5.201888 37 H 9.093218 8.517768 9.254916 5.684294 6.805408 38 H 11.009688 9.276743 10.904674 7.065826 8.938829 39 H 9.467862 7.465673 9.520392 5.037449 8.088552 40 H 7.143716 6.519433 7.581030 2.783318 5.628338 41 H 3.371839 5.125060 4.127338 3.185703 4.516308 42 H 3.388287 7.774467 4.645827 6.937067 6.028439 43 H 2.134542 7.864252 3.942678 6.556791 4.534058 44 H 2.799572 5.165050 2.694564 3.631031 2.580170 45 H 4.099088 4.604302 3.798735 2.525954 3.094542 46 H 4.288568 7.319563 6.176960 2.624364 3.062927 47 H 4.442127 8.545728 6.759399 3.894340 2.514833 48 H 3.111809 7.776619 5.647051 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304744 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294357 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866771 10.172362 7.450341 5.536694 42 H 11.070690 12.230977 13.937832 11.671999 9.566239 43 H 9.655706 11.096955 13.091872 11.581519 9.261069 44 H 5.955854 7.009088 8.973018 8.261399 6.070445 45 H 4.829030 5.474475 7.277500 6.600981 4.538252 46 H 5.804407 6.861100 8.438369 6.353500 4.009322 47 H 5.388509 6.968942 8.867598 7.527553 5.133046 48 H 6.710702 8.105495 9.918288 8.070951 5.680756 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484644 5.966337 4.506569 0.000000 45 H 4.552398 7.169163 6.066640 1.778082 0.000000 46 H 3.522803 6.479792 6.126911 4.755450 4.377548 47 H 4.896045 6.910789 6.020250 4.915512 4.848512 48 H 3.518273 5.183749 4.622193 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935454809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000027 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2863 2408. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000044 -0.000003000 -0.000001184 2 9 -0.000001042 -0.000001290 -0.000000301 3 9 0.000000981 0.000002917 0.000000938 4 8 0.000000417 0.000000962 0.000000190 5 7 -0.000002208 0.000000632 0.000000971 6 7 -0.000002026 0.000001541 0.000001213 7 7 -0.000003006 0.000002268 0.000001842 8 7 0.000000626 -0.000000820 -0.000000701 9 7 0.000001256 0.000001263 0.000000129 10 6 -0.000002515 0.000002089 0.000001547 11 6 -0.000002526 0.000001184 0.000001121 12 6 -0.000001242 -0.000000157 0.000000246 13 6 -0.000000126 -0.000000191 0.000000123 14 6 0.000000637 -0.000000989 -0.000000587 15 6 0.000001749 -0.000000945 -0.000000947 16 6 0.000000460 -0.000001577 -0.000000641 17 6 0.000000061 -0.000002654 -0.000001100 18 6 0.000000393 -0.000001452 -0.000000852 19 6 0.000001067 0.000000818 -0.000000077 20 6 0.000000580 -0.000000937 -0.000000473 21 6 0.000000193 -0.000001465 -0.000000547 22 6 0.000000328 -0.000000862 -0.000000521 23 6 0.000001065 0.000000131 -0.000000101 24 6 0.000001321 0.000000760 -0.000000124 25 6 0.000001388 0.000000083 -0.000000318 26 6 0.000000103 0.000000378 0.000000074 27 6 0.000000427 0.000001467 0.000000558 28 6 0.000000620 0.000001851 0.000000533 29 6 0.000000086 0.000001193 0.000000489 30 6 -0.000000471 0.000000114 0.000000225 31 6 -0.000000431 -0.000000246 -0.000000062 32 1 -0.000002812 0.000002932 0.000002024 33 1 -0.000002589 0.000000868 0.000001094 34 1 0.000000498 0.000000535 0.000000100 35 1 0.000000139 -0.000001763 -0.000000736 36 1 0.000000028 -0.000003328 -0.000001399 37 1 -0.000000277 -0.000002286 -0.000000856 38 1 0.000000022 -0.000001287 -0.000000535 39 1 0.000001856 0.000001563 0.000000118 40 1 0.000001541 0.000000558 -0.000000207 41 1 0.000000852 0.000002038 0.000000611 42 1 0.000000147 0.000001519 0.000000579 43 1 -0.000000825 -0.000000444 0.000000046 44 1 -0.000001865 -0.000000948 0.000000193 45 1 -0.000001516 -0.000000581 0.000000174 46 1 0.000002290 -0.000000182 -0.000000712 47 1 0.000002336 -0.000001624 -0.000001332 48 1 0.000001965 -0.000000637 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001256 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 0.000000044 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 24 115 DE= 2.96D-11 DEPred=-1.26D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00133 0.00259 0.00336 0.00400 0.00584 Eigenvalues --- 0.00723 0.00977 0.01054 0.01600 0.01650 Eigenvalues --- 0.01758 0.01883 0.01967 0.02010 0.02104 Eigenvalues --- 0.02145 0.02153 0.02170 0.02190 0.02195 Eigenvalues --- 0.02210 0.02212 0.02228 0.02234 0.02253 Eigenvalues --- 0.02261 0.02270 0.02286 0.02384 0.02482 Eigenvalues --- 0.02677 0.02816 0.02988 0.03695 0.04551 Eigenvalues --- 0.04928 0.05142 0.05423 0.05539 0.05581 Eigenvalues --- 0.05665 0.06081 0.06783 0.07270 0.07911 Eigenvalues --- 0.08248 0.08628 0.09329 0.09451 0.12674 Eigenvalues --- 0.14442 0.15596 0.15776 0.15862 0.15965 Eigenvalues --- 0.15981 0.15990 0.15998 0.16007 0.16011 Eigenvalues --- 0.16037 0.16100 0.16283 0.17820 0.18045 Eigenvalues --- 0.19213 0.20234 0.21966 0.22040 0.22150 Eigenvalues --- 0.22752 0.22991 0.23344 0.23632 0.23755 Eigenvalues --- 0.24437 0.24518 0.24706 0.24982 0.25006 Eigenvalues --- 0.25285 0.25619 0.25893 0.26579 0.27584 Eigenvalues --- 0.29222 0.29889 0.30619 0.31157 0.33234 Eigenvalues --- 0.33579 0.34254 0.34273 0.34554 0.34596 Eigenvalues --- 0.34692 0.34923 0.35118 0.35402 0.35476 Eigenvalues --- 0.35505 0.35545 0.35564 0.35623 0.35654 Eigenvalues --- 0.35855 0.36033 0.36289 0.37265 0.38141 Eigenvalues --- 0.39024 0.39845 0.40397 0.42041 0.42553 Eigenvalues --- 0.43177 0.44691 0.45701 0.45829 0.46503 Eigenvalues --- 0.46636 0.47141 0.47422 0.47594 0.48082 Eigenvalues --- 0.49545 0.50117 0.50301 0.51974 0.52285 Eigenvalues --- 0.53458 0.54298 0.56163 0.58836 0.62260 Eigenvalues --- 0.65068 0.68787 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.56810586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33490860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 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D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.138933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947341 6.664803 2 9 0 -2.011676 10.803068 2.889771 3 9 0 2.350253 9.529777 -0.057535 4 8 0 1.107031 8.410677 4.442004 5 7 0 1.134230 11.170542 5.057573 6 7 0 2.182604 10.901227 5.861192 7 7 0 2.702061 12.555217 4.412911 8 7 0 -0.483033 7.355948 6.490643 9 7 0 3.712655 4.225161 12.039511 10 6 0 3.095533 11.755699 5.439666 11 6 0 1.462547 12.152709 4.199082 12 6 0 -0.086742 10.392890 5.137868 13 6 0 -0.045009 9.172786 4.182603 14 6 0 -1.330228 8.307883 4.366043 15 6 0 -1.303510 7.079299 3.446892 16 6 0 -1.463213 7.860767 5.798674 17 6 0 -2.194714 7.255873 8.035744 18 6 0 -0.875992 7.013147 7.769637 19 6 0 2.938077 4.698441 11.320608 20 6 0 0.107488 6.424506 8.696824 21 6 0 -0.142974 6.372156 10.074303 22 6 0 0.779617 5.803999 10.938438 23 6 0 1.975777 5.285896 10.427742 24 6 0 2.242408 5.340309 9.055404 25 6 0 1.310186 5.907556 8.199316 26 6 0 0.060979 9.664507 2.744028 27 6 0 1.175190 9.353313 1.965696 28 6 0 1.265683 9.842703 0.671715 29 6 0 0.286422 10.641205 0.103400 30 6 0 -0.830065 10.957709 0.870901 31 6 0 -0.920387 10.467521 2.162841 32 1 0 4.075882 11.808413 5.891468 33 1 0 0.775081 12.536833 3.457790 34 1 0 0.974042 7.975493 5.303719 35 1 0 -2.195511 8.928141 4.118701 36 1 0 -2.751235 7.051331 8.938286 37 1 0 -1.057060 6.792758 10.479326 38 1 0 0.584427 5.766602 12.004078 39 1 0 3.171404 4.937530 8.667983 40 1 0 1.505826 5.947199 7.134050 41 1 0 1.965560 8.736557 2.373469 42 1 0 0.399758 11.002891 -0.911420 43 1 0 -1.629387 11.578500 0.483759 44 1 0 -0.934966 11.038164 4.903602 45 1 0 -0.171371 10.052838 6.171526 46 1 0 -0.415546 6.478922 3.655486 47 1 0 -2.191345 6.465067 3.611118 48 1 0 -1.283053 7.385936 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828167 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660602 4.226026 4.800400 0.000000 5 N 5.455278 3.838116 5.507736 2.827811 0.000000 6 N 5.987417 5.141106 6.077855 3.061665 1.348118 7 N 7.641807 5.254455 5.409431 4.440966 2.188837 8 N 2.555512 5.213988 7.458665 2.799586 4.384103 9 N 9.343841 12.639405 13.279066 9.057038 10.180080 10 C 7.260247 5.787319 5.977407 4.017293 2.082093 11 C 6.584144 3.950450 5.078049 3.766723 1.345158 12 C 4.072528 2.987902 5.803113 2.416296 1.449815 13 C 4.022200 2.863043 4.882980 1.405451 2.479356 14 C 2.842613 2.978205 5.882772 2.440607 3.840128 15 C 3.723248 3.831232 5.624574 2.928058 5.027438 16 C 1.734138 4.173688 7.184936 2.957889 4.272067 17 C 1.716966 6.252771 9.556596 5.014983 5.939361 18 C 2.539539 6.282227 8.832140 4.118083 5.355391 19 C 8.188734 11.525864 12.375358 8.027990 9.185181 20 C 3.984525 7.575258 9.555705 4.800776 6.068212 21 C 4.696682 8.645377 10.901417 6.118895 7.058565 22 C 6.071701 9.877402 11.715791 7.007541 7.969323 23 C 6.755381 10.156770 11.317764 6.807939 8.010990 24 C 6.293533 9.271138 10.030400 5.656828 7.155580 25 C 4.977565 7.949345 9.076223 4.519323 6.131927 26 C 5.240801 2.369274 3.620454 2.355725 2.961841 27 C 6.417440 3.621025 2.346354 2.650530 3.586600 28 C 7.575739 4.072242 1.343883 4.036204 4.584341 29 C 7.801801 3.615427 2.349589 4.946932 5.053989 30 C 6.868865 2.344345 3.607687 4.795048 4.629468 31 C 5.549009 1.353488 4.062822 3.679078 3.618724 32 H 8.065526 6.861433 6.600047 4.739159 3.123391 33 H 6.732171 3.330856 4.886825 4.254883 2.134255 34 H 4.165834 4.768317 5.749157 0.974487 3.208517 35 H 2.834387 2.249315 6.202167 3.358433 4.122744 36 H 2.452842 7.155908 10.634504 6.078699 6.864741 37 H 4.417749 8.636853 11.407300 6.614394 7.304940 38 H 6.771130 10.732024 12.757827 8.028027 8.818094 39 H 7.120634 9.729162 9.894326 5.846648 7.485691 40 H 4.918512 7.346169 8.078788 3.670814 5.633218 41 H 6.582536 4.511701 2.585917 2.263208 3.717500 42 H 8.834259 4.505995 2.589134 5.989904 6.016347 43 H 7.291729 2.556625 4.508636 5.761144 5.359457 44 H 4.094900 2.295668 6.138466 3.359539 2.079135 45 H 3.531289 3.836598 6.740429 2.705965 2.048109 46 H 4.207387 4.672493 5.544717 2.582350 5.136044 47 H 3.481046 4.401236 6.593753 3.918553 5.940806 48 H 4.619208 3.528287 4.881614 3.307205 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480048 6.441599 0.000000 9 N 9.224019 11.339142 7.628601 0.000000 10 C 1.319563 1.359513 5.767885 10.032337 0.000000 11 C 2.201658 1.320655 5.660870 11.374591 2.088853 12 C 2.435475 3.602588 3.348144 10.005447 3.474940 13 C 3.281376 4.363516 2.969817 10.016487 4.256131 14 C 4.615289 5.856739 2.477467 10.048949 5.712045 15 C 5.708675 6.852990 3.164512 10.350899 6.722458 16 C 4.747662 6.427108 1.301697 8.885678 6.006792 17 C 6.097392 8.073808 2.308074 7.753217 7.414497 18 C 5.302295 7.401663 1.381215 6.860056 6.610112 19 C 8.297620 10.464268 6.488058 1.157923 9.187772 20 C 5.691040 7.916396 2.466482 5.385898 6.925252 21 C 6.608411 8.853012 3.731770 4.830890 7.807069 22 C 7.329975 9.584218 4.877060 3.508247 8.427497 23 C 7.240724 9.463017 5.082481 2.596094 8.245793 24 C 6.413297 8.591794 4.250745 3.508571 7.413408 25 C 5.582534 7.775961 2.869328 4.832122 6.708496 26 C 3.968310 4.256370 4.434244 11.372213 4.565969 27 C 4.311126 4.309568 5.216734 11.585267 4.639789 28 C 5.375117 4.839158 6.565202 12.913993 5.453555 29 C 6.067560 5.298172 7.223700 13.977676 6.132612 30 C 5.829440 5.251074 6.683907 13.809466 6.076243 31 C 4.847108 4.747991 5.348180 12.569039 5.340843 32 H 2.099620 2.152030 6.400559 9.769138 1.080735 33 H 3.229965 2.150778 6.133728 12.302811 3.150000 34 H 3.214236 4.975285 1.978811 8.181435 4.336953 35 H 5.108545 6.101512 3.321216 10.943659 6.142896 36 H 6.973734 8.972748 3.350893 7.706277 8.279862 37 H 6.978689 9.172694 4.068941 5.637101 8.202011 38 H 8.164165 10.401706 5.836391 3.487564 9.233983 39 H 6.664944 8.738139 4.893309 3.488211 7.544217 40 H 5.159514 7.245790 2.520736 5.647924 6.255939 41 H 4.110611 4.391346 4.985260 10.809135 4.449003 42 H 7.004081 6.004898 8.298798 14.987978 6.940476 43 H 6.626217 5.929051 7.431468 14.701850 6.849619 44 H 3.264195 3.971170 4.035053 10.905896 4.128818 45 H 2.521363 4.196575 2.733529 9.136778 3.756064 46 H 5.583216 6.871283 2.968475 9.613186 6.584478 47 H 6.623729 7.853548 3.464630 10.531486 7.699705 48 H 6.029657 6.830780 4.169504 11.308954 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755014 2.547396 1.559966 0.000000 15 C 5.827208 3.914053 2.551036 1.534591 0.000000 16 C 5.435029 2.956855 2.518806 1.506662 2.483360 17 C 7.216269 4.762574 4.810663 3.914175 4.677925 18 C 6.680773 4.355662 4.268651 3.669757 4.344338 19 C 10.414385 8.933228 8.936983 8.922581 9.254996 20 C 7.407980 5.334039 5.287200 4.936577 5.475532 21 C 8.397065 6.366935 6.524205 6.143357 6.765314 22 C 9.283934 7.446820 7.594079 7.342837 7.879662 23 C 9.285080 7.636631 7.628449 7.536992 7.918477 24 C 8.402431 6.804455 6.607900 6.600024 6.859521 25 C 7.418020 5.607326 5.350912 5.237111 5.548867 26 C 3.205109 2.506558 1.523983 2.531170 3.006518 27 C 3.592659 3.568734 2.536957 3.623770 3.675464 28 C 4.221042 4.698752 3.806972 4.768908 4.683883 29 C 4.521341 5.054382 4.348103 5.121336 5.137509 30 C 4.214367 4.367900 3.843129 4.414495 4.679951 31 C 3.558723 3.090520 2.553834 3.112251 3.643572 32 H 3.132447 4.460835 5.181552 6.618659 7.568244 33 H 1.081515 2.856902 3.537614 4.810538 5.839977 34 H 4.348332 2.645105 1.931030 2.509856 3.072168 35 H 4.877057 2.762444 2.165316 1.092984 2.159909 36 H 8.138800 5.719154 5.868624 4.950110 5.679093 37 H 8.632436 6.514111 6.807165 6.304161 7.042583 38 H 10.122817 8.306495 8.554165 8.274272 8.860751 39 H 8.657371 7.268988 6.957107 7.080300 7.202210 40 H 6.864711 5.126908 4.639023 4.612796 4.771704 41 H 3.905890 3.820639 2.739644 3.875091 3.819105 42 H 5.344982 6.099398 5.431038 6.173130 6.106601 43 H 4.867586 5.044417 4.688194 5.085132 5.397143 44 H 2.736170 1.091211 2.188949 2.810629 4.234434 45 H 3.312051 1.091443 2.178594 2.765426 4.188950 46 H 6.001216 4.198180 2.769847 2.164863 1.091992 47 H 6.785713 4.710426 3.502156 2.169655 1.092017 48 H 5.788069 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487234 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319750 6.777577 27 C 4.886777 7.252654 6.585549 10.596696 7.417950 28 C 6.136828 8.537854 7.935594 11.944004 8.799310 29 C 6.574817 8.974330 8.560677 12.968171 9.573897 30 C 5.854475 8.179293 7.946964 12.750439 9.092525 31 C 4.506563 6.813925 6.585653 11.490636 7.752124 32 H 6.802506 8.040144 7.144448 9.017863 7.252904 33 H 5.688172 7.593806 7.199248 11.311182 8.077976 34 H 2.489650 4.245331 3.229472 7.127373 3.830096 35 H 2.120816 4.259074 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734927 2.724660 4.588577 2.160809 38 H 6.861880 5.068455 4.649429 2.673531 3.405619 39 H 6.185299 5.879598 4.636445 2.673578 3.405806 40 H 3.776263 4.027366 2.685753 4.597608 2.150682 41 H 4.924990 7.180645 6.337443 9.864252 6.984471 42 H 7.639959 10.041074 9.638793 13.993271 10.647318 43 H 6.488257 8.719929 8.630994 13.624765 9.850625 44 H 3.343061 5.069813 4.941498 9.816848 6.063092 45 H 2.571585 3.923294 3.505734 8.053029 4.429411 46 H 2.756875 4.791216 4.174164 8.554004 5.068690 47 H 2.695099 4.494742 4.395887 9.426992 5.581280 48 H 3.437675 5.711749 5.399205 10.229401 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038290 9.086712 9.048655 7.955551 6.740577 27 C 8.739242 9.657340 9.422899 8.216271 7.123867 28 C 10.121149 11.043233 10.791143 9.566179 8.494241 29 C 10.854864 11.876020 11.752671 10.586017 9.433948 30 C 10.305435 11.423971 11.461911 10.391408 9.153709 31 C 8.942461 10.082140 10.175735 9.154179 7.887190 32 H 8.052809 8.508246 8.217751 7.430241 6.913418 33 H 9.089792 10.064352 10.129066 9.234516 8.167969 34 H 5.155277 6.041792 5.873075 4.756899 3.574051 35 H 6.798174 8.069725 8.394616 7.545774 6.169706 36 H 2.924865 4.245393 5.261167 5.279941 4.283625 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327014 9.130447 8.762333 7.500627 6.509474 42 H 11.934168 12.945729 12.796267 11.610244 10.478398 43 H 11.013354 12.183943 12.307593 11.286227 10.016512 44 H 7.009638 8.170406 8.489825 7.732963 6.498121 45 H 5.364689 6.456041 6.741613 6.029180 4.846680 46 H 6.425489 7.411162 7.280466 6.125379 4.893976 47 H 6.780650 7.934309 8.075996 7.110802 5.798543 48 H 7.825733 8.926585 8.916015 7.805441 6.523604 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463809 6.245562 7.015989 7.070934 33 H 3.044610 3.538535 3.906563 3.883828 3.429595 34 H 3.199762 3.616800 5.002698 5.884060 5.638998 35 H 2.742937 4.022167 4.969708 5.021675 4.065930 36 H 7.287391 8.326641 9.605393 10.008485 9.166972 37 H 8.326572 9.166312 10.530267 11.147884 10.474740 38 H 10.060626 10.676264 12.062386 12.863775 12.365113 39 H 8.192210 8.270711 9.572502 10.686773 10.632441 40 H 5.931127 6.198614 7.549463 8.541117 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917402 4.969034 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347505 3.694314 4.800463 5.516763 5.290111 47 H 4.007646 4.731061 5.656815 5.990288 5.435596 48 H 2.667872 3.178214 3.938820 4.281182 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972130 4.165173 0.000000 34 H 4.434431 4.965695 4.924719 0.000000 35 H 2.796608 7.125239 4.720580 3.515377 0.000000 36 H 7.805703 8.861289 8.518302 5.286004 5.201889 37 H 9.093211 8.517765 9.254896 5.684289 6.805401 38 H 11.009680 9.276730 10.904651 7.065820 8.938823 39 H 9.467863 7.465664 9.520393 5.037449 8.088555 40 H 7.143720 6.519434 7.581039 2.783322 5.628343 41 H 3.371838 5.125044 4.127359 3.185701 4.516309 42 H 3.388287 7.774447 4.645841 6.937067 6.028443 43 H 2.134542 7.864239 3.942680 6.556791 4.534060 44 H 2.799574 5.165051 2.694558 3.631027 2.580162 45 H 4.099090 4.604306 3.798733 2.525950 3.094539 46 H 4.288564 7.319563 6.176970 2.624377 3.062927 47 H 4.442125 8.545728 6.759404 3.894350 2.514835 48 H 3.111805 7.776617 5.647059 3.725732 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709167 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866764 10.172355 7.450341 5.536696 42 H 11.070695 12.230970 13.937823 11.672000 9.566242 43 H 9.655714 11.096947 13.091863 11.581519 9.261073 44 H 5.955866 7.009071 8.972997 8.261390 6.070443 45 H 4.829047 5.474459 7.277480 6.600971 4.538250 46 H 5.804401 6.861110 8.438385 6.353521 4.009340 47 H 5.388497 6.968950 8.867612 7.527572 5.133061 48 H 6.710696 8.105500 9.918298 8.070969 5.680771 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966339 4.506572 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522804 6.479788 6.126904 4.755447 4.377551 47 H 4.896050 6.910789 6.020246 4.915508 4.848513 48 H 3.518281 5.183748 4.622187 4.442337 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934583929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000032 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000117 -0.000002894 -0.000001257 2 9 -0.000000941 -0.000001321 -0.000000248 3 9 0.000001116 0.000002893 0.000000871 4 8 0.000000346 0.000000850 0.000000392 5 7 -0.000001869 0.000000803 0.000000914 6 7 -0.000002202 0.000001512 0.000001082 7 7 -0.000002813 0.000002303 0.000001625 8 7 0.000000729 -0.000000993 -0.000000586 9 7 0.000001398 0.000001211 0.000000238 10 6 -0.000002616 0.000002090 0.000001830 11 6 -0.000002671 0.000001068 0.000001211 12 6 -0.000001444 -0.000000190 0.000000297 13 6 -0.000000032 0.000000038 -0.000000094 14 6 0.000000425 -0.000001236 -0.000000618 15 6 0.000001987 -0.000000808 -0.000000863 16 6 0.000000356 -0.000001435 -0.000000837 17 6 0.000000175 -0.000002658 -0.000001119 18 6 0.000000493 -0.000001530 -0.000000685 19 6 0.000000894 0.000000855 -0.000000189 20 6 0.000000610 -0.000000950 -0.000000617 21 6 0.000000156 -0.000001353 -0.000000672 22 6 0.000000509 -0.000001040 -0.000000413 23 6 0.000001004 0.000000194 -0.000000134 24 6 0.000001474 0.000000717 0.000000013 25 6 0.000001092 0.000000146 -0.000000301 26 6 -0.000000087 0.000000450 0.000000167 27 6 0.000000414 0.000001531 0.000000512 28 6 0.000000530 0.000001834 0.000000652 29 6 0.000000033 0.000001218 0.000000482 30 6 -0.000000466 0.000000112 0.000000181 31 6 -0.000000378 -0.000000386 0.000000068 32 1 -0.000002792 0.000002968 0.000002020 33 1 -0.000002609 0.000000811 0.000001063 34 1 0.000000483 0.000000529 0.000000003 35 1 0.000000124 -0.000001816 -0.000000791 36 1 0.000000017 -0.000003327 -0.000001334 37 1 -0.000000323 -0.000002289 -0.000000886 38 1 0.000000013 -0.000001309 -0.000000583 39 1 0.000001817 0.000001613 0.000000124 40 1 0.000001530 0.000000616 -0.000000207 41 1 0.000000875 0.000002027 0.000000568 42 1 0.000000127 0.000001527 0.000000570 43 1 -0.000000787 -0.000000453 0.000000025 44 1 -0.000001833 -0.000000899 0.000000190 45 1 -0.000001478 -0.000000614 0.000000141 46 1 0.000002256 -0.000000202 -0.000000730 47 1 0.000002297 -0.000001621 -0.000001306 48 1 0.000001945 -0.000000591 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001256 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 0.000000045 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 24 116 DE= -1.32D-11 DEPred=-6.14D-12 R= 2.15D+00 Trust test= 2.15D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00258 0.00322 0.00399 0.00689 Eigenvalues --- 0.00831 0.00982 0.01058 0.01616 0.01652 Eigenvalues --- 0.01759 0.01891 0.01949 0.01999 0.02104 Eigenvalues --- 0.02146 0.02153 0.02171 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02229 0.02234 0.02253 Eigenvalues --- 0.02259 0.02270 0.02286 0.02383 0.02485 Eigenvalues --- 0.02686 0.02847 0.02973 0.03700 0.04565 Eigenvalues --- 0.04923 0.05153 0.05410 0.05592 0.05635 Eigenvalues --- 0.05680 0.06100 0.06780 0.07168 0.08084 Eigenvalues --- 0.08253 0.08751 0.09433 0.09657 0.12649 Eigenvalues --- 0.14643 0.15623 0.15801 0.15890 0.15966 Eigenvalues --- 0.15980 0.15992 0.15999 0.16008 0.16013 Eigenvalues --- 0.16036 0.16139 0.16301 0.17780 0.18040 Eigenvalues --- 0.19285 0.20343 0.22006 0.22089 0.22167 Eigenvalues --- 0.22809 0.23036 0.23368 0.23673 0.23764 Eigenvalues --- 0.24446 0.24529 0.24696 0.24992 0.25000 Eigenvalues --- 0.25283 0.25633 0.25899 0.26668 0.27645 Eigenvalues --- 0.29235 0.30006 0.30650 0.31219 0.33246 Eigenvalues --- 0.33649 0.34260 0.34332 0.34556 0.34638 Eigenvalues --- 0.34701 0.34920 0.35114 0.35392 0.35477 Eigenvalues --- 0.35507 0.35548 0.35565 0.35625 0.35657 Eigenvalues --- 0.35852 0.36046 0.36309 0.37206 0.38406 Eigenvalues --- 0.38997 0.39802 0.40546 0.42072 0.42557 Eigenvalues --- 0.43184 0.44710 0.45729 0.45856 0.46554 Eigenvalues --- 0.46699 0.47169 0.47421 0.47630 0.48111 Eigenvalues --- 0.49684 0.50110 0.50373 0.52174 0.52770 Eigenvalues --- 0.53454 0.54351 0.56231 0.58912 0.62710 Eigenvalues --- 0.65098 0.69014 1.30282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.28078906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32162289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 0.00000 0.00000 0.00002 0.00002 1.23658 D6 -0.88328 0.00000 0.00000 0.00002 0.00002 -0.88326 D7 -2.98145 0.00000 0.00000 0.00002 0.00002 -2.98143 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08470 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 -3.14037 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D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.920243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947385 6.664816 2 9 0 -2.011677 10.803066 2.889770 3 9 0 2.350250 9.529775 -0.057538 4 8 0 1.107035 8.410690 4.442009 5 7 0 1.134222 11.170552 5.057573 6 7 0 2.182590 10.901248 5.861202 7 7 0 2.702054 12.555223 4.412906 8 7 0 -0.483033 7.355940 6.490640 9 7 0 3.712647 4.225135 12.039502 10 6 0 3.095520 11.755717 5.439673 11 6 0 1.462542 12.152710 4.199073 12 6 0 -0.086749 10.392896 5.137866 13 6 0 -0.045008 9.172790 4.182603 14 6 0 -1.330222 8.307878 4.366042 15 6 0 -1.303486 7.079289 3.446900 16 6 0 -1.463209 7.860773 5.798676 17 6 0 -2.194704 7.255910 8.035755 18 6 0 -0.875988 7.013156 7.769640 19 6 0 2.938069 4.698418 11.320601 20 6 0 0.107487 6.424504 8.696824 21 6 0 -0.142973 6.372154 10.074303 22 6 0 0.779615 5.803988 10.938436 23 6 0 1.975771 5.285879 10.427737 24 6 0 2.242400 5.340291 9.055399 25 6 0 1.310181 5.907545 8.199313 26 6 0 0.060978 9.664509 2.744027 27 6 0 1.175189 9.353314 1.965695 28 6 0 1.265680 9.842701 0.671713 29 6 0 0.286418 10.641201 0.103397 30 6 0 -0.830069 10.957705 0.870898 31 6 0 -0.920390 10.467519 2.162840 32 1 0 4.075866 11.808437 5.891481 33 1 0 0.775080 12.536824 3.457773 34 1 0 0.974040 7.975492 5.303717 35 1 0 -2.195509 8.928126 4.118689 36 1 0 -2.751222 7.051387 8.938303 37 1 0 -1.057055 6.792762 10.479328 38 1 0 0.584426 5.766591 12.004076 39 1 0 3.171394 4.937508 8.667976 40 1 0 1.505819 5.947189 7.134047 41 1 0 1.965560 8.736559 2.373467 42 1 0 0.399752 11.002885 -0.911424 43 1 0 -1.629392 11.578494 0.483756 44 1 0 -0.934975 11.038166 4.903602 45 1 0 -0.171375 10.052842 6.171524 46 1 0 -0.415517 6.478921 3.655503 47 1 0 -2.191316 6.465049 3.611125 48 1 0 -1.283026 7.385919 2.398726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828147 0.000000 3 F 8.713506 5.416115 0.000000 4 O 4.660594 4.226024 4.800402 0.000000 5 N 5.455244 3.838111 5.507743 2.827808 0.000000 6 N 5.987382 5.141102 6.077873 3.061668 1.348118 7 N 7.641774 5.254451 5.409433 4.440956 2.188837 8 N 2.555512 5.213991 7.458665 2.799589 4.384114 9 N 9.343841 12.639409 13.279070 9.057040 10.180099 10 C 7.260212 5.787315 5.977422 4.017290 2.082093 11 C 6.584112 3.950445 5.078047 3.766712 1.345158 12 C 4.072496 2.987897 5.803117 2.416294 1.449815 13 C 4.022186 2.863041 4.882980 1.405451 2.479356 14 C 2.842614 2.978208 5.882768 2.440606 3.840130 15 C 3.723269 3.831246 5.624567 2.928051 5.027436 16 C 1.734138 4.173684 7.184934 2.957888 4.272062 17 C 1.716966 6.252758 9.556593 5.014978 5.939338 18 C 2.539539 6.282224 8.832140 4.118082 5.355389 19 C 8.188734 11.525868 12.375362 8.027993 9.185200 20 C 3.984525 7.575258 9.555707 4.800779 6.068220 21 C 4.696681 8.645378 10.901419 6.118896 7.058571 22 C 6.071701 9.877405 11.715794 7.007543 7.969335 23 C 6.755381 10.156773 11.317768 6.807943 8.011008 24 C 6.293534 9.271142 10.030405 5.656834 7.155600 25 C 4.977565 7.949347 9.076226 4.519329 6.131944 26 C 5.240788 2.369273 3.620454 2.355725 2.961843 27 C 6.417431 3.621024 2.346354 2.650531 3.586605 28 C 7.575730 4.072242 1.343883 4.036206 4.584347 29 C 7.801789 3.615427 2.349590 4.946933 5.053992 30 C 6.868851 2.344345 3.607688 4.795048 4.629469 31 C 5.548994 1.353487 4.062822 3.679077 3.618724 32 H 8.065491 6.861430 6.600067 4.739158 3.123391 33 H 6.732141 3.330850 4.886811 4.254868 2.134255 34 H 4.165823 4.768315 5.749156 0.974487 3.208528 35 H 2.834385 2.249319 6.202160 3.358433 4.122751 36 H 2.452841 7.155891 10.634500 6.078693 6.864711 37 H 4.417747 8.636854 11.407301 6.614393 7.304942 38 H 6.771128 10.732028 12.757830 8.028028 8.818105 39 H 7.120635 9.729165 9.894331 5.846654 7.485714 40 H 4.918513 7.346169 8.078792 3.670821 5.633236 41 H 6.582529 4.511700 2.585917 2.263211 3.717508 42 H 8.834248 4.505995 2.589134 5.989905 6.016351 43 H 7.291715 2.556625 4.508636 5.761144 5.359457 44 H 4.094863 2.295666 6.138474 3.359539 2.079136 45 H 3.531253 3.836595 6.740431 2.705960 2.048108 46 H 4.207409 4.672505 5.544714 2.582341 5.136038 47 H 3.481081 4.401251 6.593744 3.918546 5.940805 48 H 4.619226 3.528307 4.881603 3.307196 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480061 6.441607 0.000000 9 N 9.224042 11.339163 7.628600 0.000000 10 C 1.319563 1.359513 5.767895 10.032360 0.000000 11 C 2.201658 1.320655 5.660878 11.374609 2.088853 12 C 2.435474 3.602589 3.348155 10.005461 3.474939 13 C 3.281380 4.363512 2.969822 10.016492 4.256131 14 C 4.615292 5.856738 2.477465 10.048945 5.712046 15 C 5.708674 6.852983 3.164495 10.350874 6.722454 16 C 4.747657 6.427101 1.301697 8.885677 6.006786 17 C 6.097366 8.073784 2.308074 7.753217 7.414471 18 C 5.302291 7.401659 1.381215 6.860055 6.610107 19 C 8.297643 10.464289 6.488057 1.157923 9.187795 20 C 5.691049 7.916403 2.466482 5.385898 6.925259 21 C 6.608415 8.853019 3.731772 4.830890 7.807073 22 C 7.329987 9.584231 4.877061 3.508247 8.427508 23 C 7.240745 9.463036 5.082480 2.596093 8.245813 24 C 6.413323 8.591814 4.250743 3.508571 7.413432 25 C 5.582556 7.775977 2.869325 4.832121 6.708515 26 C 3.968317 4.256368 4.434247 11.372217 4.565973 27 C 4.311140 4.309568 5.216735 11.585270 4.639799 28 C 5.375132 4.839160 6.565203 12.913997 5.453566 29 C 6.067571 5.298173 7.223702 13.977680 6.132621 30 C 5.829446 5.251074 6.683909 13.809470 6.076247 31 C 4.847111 4.747989 5.348183 12.569043 5.340845 32 H 2.099620 2.152030 6.400569 9.769164 1.080735 33 H 3.229964 2.150778 6.133734 12.302827 3.150000 34 H 3.214255 4.975290 1.978811 8.181439 4.336965 35 H 5.108553 6.101517 3.321219 10.943660 6.142903 36 H 6.973699 8.972717 3.350894 7.706279 8.279827 37 H 6.978685 9.172696 4.068944 5.637101 8.202008 38 H 8.164174 10.401718 5.836393 3.487564 9.233993 39 H 6.664976 8.738162 4.893305 3.488211 7.544247 40 H 5.159540 7.245805 2.520730 5.647924 6.255961 41 H 4.110630 4.391347 4.985261 10.809138 4.449016 42 H 7.004092 6.004900 8.298799 14.987983 6.940486 43 H 6.626220 5.929050 7.431471 14.701854 6.849621 44 H 3.264193 3.971174 4.035063 10.905909 4.128819 45 H 2.521358 4.196575 2.733541 9.136791 3.756061 46 H 5.583211 6.871270 2.968454 9.613153 6.584468 47 H 6.623727 7.853543 3.464610 10.531454 7.699701 48 H 6.029657 6.830774 4.169490 11.308928 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339596 1.550138 0.000000 14 C 4.755012 2.547398 1.559967 0.000000 15 C 5.827202 3.914053 2.551034 1.534591 0.000000 16 C 5.435023 2.956850 2.518804 1.506661 2.483360 17 C 7.216247 4.762553 4.810655 3.914174 4.677933 18 C 6.680770 4.355660 4.268651 3.669756 4.344330 19 C 10.414404 8.933242 8.936989 8.922578 9.254971 20 C 7.407987 5.334045 5.287203 4.936575 5.475517 21 C 8.397073 6.366941 6.524208 6.143357 6.765302 22 C 9.283947 7.446830 7.594084 7.342836 7.879646 23 C 9.285097 7.636645 7.628455 7.536990 7.918455 24 C 8.402448 6.804470 6.607906 6.600020 6.859496 25 C 7.418034 5.607338 5.350918 5.237107 5.548844 26 C 3.205104 2.506559 1.523982 2.531169 3.006519 27 C 3.592655 3.568738 2.536957 3.623767 3.675458 28 C 4.221039 4.698756 3.806972 4.768905 4.683879 29 C 4.521337 5.054383 4.348102 5.121334 5.137511 30 C 4.214363 4.367900 3.843127 4.414495 4.679959 31 C 3.558719 3.090519 2.553832 3.112252 3.643580 32 H 3.132448 4.460835 5.181554 6.618660 7.568240 33 H 1.081515 2.856903 3.537605 4.810534 5.839970 34 H 4.348336 2.645113 1.931031 2.509848 3.072145 35 H 4.877063 2.762452 2.165317 1.092984 2.159909 36 H 8.138772 5.719128 5.868614 4.950110 5.679104 37 H 8.632440 6.514114 6.807167 6.304163 7.042576 38 H 10.122829 8.306504 8.554170 8.274272 8.860737 39 H 8.657390 7.269004 6.957113 7.080294 7.202181 40 H 6.864724 5.126921 4.639029 4.612789 4.771676 41 H 3.905887 3.820645 2.739645 3.875087 3.819092 42 H 5.344979 6.099400 5.431037 6.173129 6.106604 43 H 4.867583 5.044416 4.688193 5.085133 5.397155 44 H 2.736175 1.091211 2.188951 2.810634 4.234441 45 H 3.312053 1.091443 2.178593 2.765428 4.188946 46 H 6.001205 4.198177 2.769846 2.164864 1.091992 47 H 6.785709 4.710427 3.502155 2.169655 1.092017 48 H 5.788064 4.239797 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455014 2.421146 25 C 4.155700 3.758864 2.487233 3.722156 1.400441 26 C 3.861022 6.236332 5.758851 10.319754 6.777580 27 C 4.886774 7.252649 6.585548 10.596700 7.417952 28 C 6.136825 8.537849 7.935593 11.944008 8.799312 29 C 6.574813 8.974322 8.560676 12.968176 9.573898 30 C 5.854472 8.179284 7.946962 12.750444 9.092526 31 C 4.506560 6.813915 6.585651 11.490640 7.752125 32 H 6.802501 8.040116 7.144443 9.017888 7.252911 33 H 5.688165 7.593787 7.199245 11.311198 8.077982 34 H 2.489644 4.245324 3.229469 7.127378 3.830099 35 H 2.120816 4.259074 4.328704 9.803651 5.703615 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185297 5.879600 4.636445 2.673578 3.405806 40 H 3.776260 4.027368 2.685752 4.597608 2.150682 41 H 4.924988 7.180642 6.337443 9.864256 6.984474 42 H 7.639956 10.041067 9.638792 13.993276 10.647319 43 H 6.488254 8.719920 8.630992 13.624770 9.850627 44 H 3.343055 5.069789 4.941493 9.816860 6.063096 45 H 2.571579 3.923269 3.505730 8.053042 4.429417 46 H 2.756875 4.791224 4.174154 8.553973 5.068669 47 H 2.695100 4.494755 4.395879 9.426961 5.581261 48 H 3.437675 5.711756 5.399198 10.229377 6.521034 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038293 9.086716 9.048659 7.955556 6.740581 27 C 8.739244 9.657343 9.422904 8.216276 7.123871 28 C 10.121151 11.043236 10.791147 9.566183 8.494245 29 C 10.854866 11.876024 11.752675 10.586021 9.433952 30 C 10.305437 11.423975 11.461916 10.391412 9.153712 31 C 8.942463 10.082144 10.175739 9.154183 7.887193 32 H 8.052812 8.508257 8.217773 7.430269 6.913439 33 H 9.089800 10.064365 10.129081 9.234530 8.167980 34 H 5.155280 6.041796 5.873080 4.756904 3.574056 35 H 6.798179 8.069730 8.394619 7.545773 6.169705 36 H 2.924862 4.245391 5.261168 5.279945 4.283628 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130451 8.762337 7.500632 6.509479 42 H 11.934170 12.945733 12.796271 11.610248 10.478401 43 H 11.013356 12.183947 12.307598 11.286231 10.016515 44 H 7.009643 8.170414 8.489836 7.732975 6.498131 45 H 5.364695 6.456051 6.741626 6.029194 4.846692 46 H 6.425471 7.411139 7.280437 6.125347 4.893946 47 H 6.780635 7.934288 8.075968 7.110769 5.798513 48 H 7.825722 8.926569 8.915993 7.805415 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533735 5.463822 6.245577 7.016001 7.070940 33 H 3.044597 3.538520 3.906548 3.883814 3.429583 34 H 3.199761 3.616800 5.002697 5.884059 5.638997 35 H 2.742935 4.022161 4.969701 5.021669 4.065927 36 H 7.287382 8.326634 9.605387 10.008476 9.166961 37 H 8.326573 9.166313 10.530268 11.147886 10.474741 38 H 10.060630 10.676267 12.062389 12.863778 12.365117 39 H 8.192215 8.270716 9.572506 10.686777 10.632445 40 H 5.931130 6.198618 7.549466 8.541119 8.353961 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746384 3.990340 4.917408 4.969039 4.034870 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347508 3.694311 4.800463 5.516770 5.290121 47 H 4.007646 4.731054 5.656810 5.990289 5.435604 48 H 2.667873 3.178204 3.938814 4.281185 3.911148 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972119 4.165174 0.000000 34 H 4.434430 4.965709 4.924718 0.000000 35 H 2.796606 7.125246 4.720584 3.515373 0.000000 36 H 7.805691 8.861252 8.518277 5.285997 5.201889 37 H 9.093212 8.517760 9.254903 5.684290 6.805409 38 H 11.009683 9.276739 10.904665 7.065823 8.938829 39 H 9.467867 7.465699 9.520407 5.037454 8.088553 40 H 7.143722 6.519459 7.581046 2.783327 5.628338 41 H 3.371838 5.125061 4.127345 3.185702 4.516303 42 H 3.388287 7.774460 4.645828 6.937066 6.028436 43 H 2.134543 7.864244 3.942671 6.556791 4.534058 44 H 2.799577 5.165051 2.694566 3.631034 2.580175 45 H 4.099089 4.604302 3.798736 2.525955 3.094549 46 H 4.288573 7.319554 6.176959 2.624348 3.062927 47 H 4.442133 8.545723 6.759399 3.894327 2.514834 48 H 3.111817 7.776614 5.647053 3.725709 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304744 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294357 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479220 0.000000 41 H 8.257415 8.866766 10.172358 7.450346 5.536701 42 H 11.070686 12.230971 13.937827 11.672004 9.566245 43 H 9.655702 11.096949 13.091867 11.581524 9.261075 44 H 5.955836 7.009072 8.973005 8.261404 6.070453 45 H 4.829017 5.474461 7.277489 6.600985 4.538261 46 H 5.804413 6.861097 8.438363 6.353484 4.009306 47 H 5.388517 6.968942 8.867594 7.527534 5.133026 48 H 6.710706 8.105494 9.918283 8.070939 5.680744 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484650 5.966344 4.506574 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522794 6.479795 6.126918 4.755450 4.377543 47 H 4.896036 6.910791 6.020259 4.915515 4.848511 48 H 3.518263 5.183751 4.622203 4.442347 4.752078 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722500 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939091494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000041 0.000009 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000091 -0.000003137 -0.000001279 2 9 -0.000001078 -0.000001316 -0.000000221 3 9 0.000000918 0.000002928 0.000000978 4 8 0.000000539 0.000000731 0.000000171 5 7 -0.000002180 0.000000744 0.000000993 6 7 -0.000001884 0.000001090 0.000001021 7 7 -0.000003025 0.000002042 0.000001842 8 7 0.000000533 -0.000000702 -0.000000301 9 7 0.000001150 0.000001266 0.000000068 10 6 -0.000002697 0.000002516 0.000001573 11 6 -0.000002411 0.000001309 0.000001224 12 6 -0.000001310 -0.000000351 0.000000307 13 6 -0.000000135 -0.000000022 0.000000222 14 6 0.000000775 -0.000000891 -0.000000631 15 6 0.000001680 -0.000000961 -0.000000873 16 6 0.000000435 -0.000001745 -0.000000688 17 6 0.000000209 -0.000002670 -0.000001186 18 6 0.000000406 -0.000001545 -0.000000856 19 6 0.000001516 0.000000631 0.000000277 20 6 0.000000606 -0.000000870 -0.000000515 21 6 0.000000204 -0.000001599 -0.000000692 22 6 0.000000122 -0.000000680 -0.000000525 23 6 0.000000912 0.000000196 -0.000000274 24 6 0.000001247 0.000000780 -0.000000305 25 6 0.000001325 0.000000239 -0.000000230 26 6 0.000000017 0.000000384 0.000000153 27 6 0.000000686 0.000001400 0.000000359 28 6 0.000000536 0.000001907 0.000000525 29 6 0.000000112 0.000001181 0.000000482 30 6 -0.000000327 0.000000096 0.000000102 31 6 -0.000000586 -0.000000115 -0.000000092 32 1 -0.000002835 0.000002915 0.000001998 33 1 -0.000002579 0.000000872 0.000001061 34 1 0.000000554 0.000000683 0.000000134 35 1 0.000000087 -0.000001633 -0.000000741 36 1 0.000000062 -0.000003319 -0.000001437 37 1 -0.000000237 -0.000002309 -0.000000852 38 1 0.000000065 -0.000001326 -0.000000500 39 1 0.000001895 0.000001542 0.000000153 40 1 0.000001534 0.000000526 -0.000000168 41 1 0.000000849 0.000002049 0.000000642 42 1 0.000000140 0.000001500 0.000000641 43 1 -0.000000831 -0.000000458 0.000000081 44 1 -0.000001921 -0.000000908 0.000000061 45 1 -0.000001527 -0.000000532 0.000000224 46 1 0.000002278 -0.000000175 -0.000000720 47 1 0.000002282 -0.000001641 -0.000001344 48 1 0.000001981 -0.000000624 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000083 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 24 117 DE= 4.32D-11 DEPred=-9.92D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00220 0.00272 0.00360 0.00464 0.00703 Eigenvalues --- 0.00782 0.01001 0.01116 0.01651 0.01683 Eigenvalues --- 0.01765 0.01901 0.01996 0.02017 0.02104 Eigenvalues --- 0.02145 0.02153 0.02175 0.02191 0.02196 Eigenvalues --- 0.02205 0.02210 0.02228 0.02234 0.02250 Eigenvalues --- 0.02257 0.02269 0.02284 0.02394 0.02484 Eigenvalues --- 0.02699 0.02860 0.02933 0.03722 0.04568 Eigenvalues --- 0.04912 0.05104 0.05431 0.05575 0.05640 Eigenvalues --- 0.05726 0.06185 0.06754 0.07101 0.07924 Eigenvalues --- 0.08257 0.08576 0.09320 0.09522 0.12567 Eigenvalues --- 0.14658 0.15623 0.15835 0.15905 0.15966 Eigenvalues --- 0.15984 0.15993 0.15999 0.16009 0.16017 Eigenvalues --- 0.16039 0.16134 0.16356 0.17698 0.17970 Eigenvalues --- 0.19289 0.20360 0.22012 0.22106 0.22183 Eigenvalues --- 0.22838 0.23138 0.23471 0.23717 0.23862 Eigenvalues --- 0.24446 0.24540 0.24710 0.24987 0.25000 Eigenvalues --- 0.25254 0.25712 0.25934 0.26686 0.27736 Eigenvalues --- 0.29240 0.30159 0.30672 0.31216 0.33225 Eigenvalues --- 0.33593 0.34254 0.34424 0.34557 0.34643 Eigenvalues --- 0.34719 0.34939 0.35118 0.35406 0.35478 Eigenvalues --- 0.35506 0.35547 0.35570 0.35635 0.35661 Eigenvalues --- 0.35850 0.36057 0.36319 0.37406 0.38361 Eigenvalues --- 0.39091 0.40114 0.40627 0.42130 0.42567 Eigenvalues --- 0.43176 0.44752 0.45737 0.45860 0.46519 Eigenvalues --- 0.46772 0.47202 0.47409 0.47641 0.48112 Eigenvalues --- 0.49843 0.50114 0.50565 0.52094 0.53004 Eigenvalues --- 0.53453 0.54328 0.56227 0.58955 0.62862 Eigenvalues --- 0.65007 0.69184 1.30256 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.27008809D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20451784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93272 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.358218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947322 6.664793 2 9 0 -2.011674 10.803073 2.889776 3 9 0 2.350253 9.529785 -0.057535 4 8 0 1.107029 8.410667 4.441997 5 7 0 1.134233 11.170533 5.057578 6 7 0 2.182615 10.901205 5.861182 7 7 0 2.702058 12.555214 4.412917 8 7 0 -0.483035 7.355944 6.490639 9 7 0 3.712660 4.225191 12.039522 10 6 0 3.095541 11.755680 5.439655 11 6 0 1.462542 12.152710 4.199096 12 6 0 -0.086739 10.392880 5.137873 13 6 0 -0.045009 9.172780 4.182602 14 6 0 -1.330230 8.307878 4.366039 15 6 0 -1.303516 7.079299 3.446882 16 6 0 -1.463216 7.860757 5.798668 17 6 0 -2.194719 7.255856 8.035735 18 6 0 -0.875994 7.013139 7.769631 19 6 0 2.938080 4.698464 11.320616 20 6 0 0.107487 6.424506 8.696822 21 6 0 -0.142971 6.372170 10.074302 22 6 0 0.779621 5.804021 10.938441 23 6 0 1.975779 5.285911 10.427746 24 6 0 2.242406 5.340308 9.055407 25 6 0 1.310183 5.907548 8.199316 26 6 0 0.060979 9.664509 2.744029 27 6 0 1.175190 9.353316 1.965696 28 6 0 1.265684 9.842711 0.671718 29 6 0 0.286425 10.641218 0.103406 30 6 0 -0.830062 10.957721 0.870908 31 6 0 -0.920385 10.467527 2.162846 32 1 0 4.075895 11.808385 5.891447 33 1 0 0.775068 12.536846 3.457818 34 1 0 0.974044 7.975486 5.303714 35 1 0 -2.195512 8.928140 4.118700 36 1 0 -2.751240 7.051309 8.938275 37 1 0 -1.057055 6.792778 10.479323 38 1 0 0.584435 5.766636 12.004082 39 1 0 3.171401 4.937524 8.667988 40 1 0 1.505820 5.947180 7.134049 41 1 0 1.965558 8.736555 2.373466 42 1 0 0.399762 11.002908 -0.911412 43 1 0 -1.629382 11.578515 0.483769 44 1 0 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6.252771 9.556596 5.014986 5.939363 18 C 2.539540 6.282226 8.832141 4.118084 5.355387 19 C 8.188734 11.525857 12.375359 8.027988 9.185161 20 C 3.984525 7.575254 9.555706 4.800777 6.068202 21 C 4.696682 8.645367 10.901413 6.118891 7.058545 22 C 6.071702 9.877391 11.715788 7.007537 7.969300 23 C 6.755381 10.156764 11.317765 6.807938 8.010972 24 C 6.293533 9.271138 10.030406 5.656831 7.155571 25 C 4.977565 7.949346 9.076228 4.519327 6.131923 26 C 5.240802 2.369274 3.620454 2.355724 2.961839 27 C 6.417441 3.621025 2.346354 2.650528 3.586598 28 C 7.575740 4.072242 1.343883 4.036202 4.584339 29 C 7.801802 3.615427 2.349590 4.946931 5.053986 30 C 6.868867 2.344344 3.607687 4.795048 4.629465 31 C 5.549012 1.353488 4.062822 3.679078 3.618722 32 H 8.065540 6.861426 6.600018 4.739151 3.123391 33 H 6.732170 3.330851 4.886853 4.254898 2.134255 34 H 4.165839 4.768318 5.749155 0.974487 3.208515 35 H 2.834386 2.249317 6.202168 3.358433 4.122744 36 H 2.452842 7.155909 10.634504 6.078702 6.864744 37 H 4.417750 8.636839 11.407293 6.614388 7.304916 38 H 6.771130 10.732010 12.757821 8.028021 8.818066 39 H 7.120634 9.729165 9.894336 5.846653 7.485687 40 H 4.918513 7.346177 8.078799 3.670824 5.633224 41 H 6.582536 4.511701 2.585917 2.263205 3.717500 42 H 8.834260 4.505995 2.589134 5.989903 6.016344 43 H 7.291732 2.556624 4.508636 5.761144 5.359454 44 H 4.094902 2.295672 6.138470 3.359540 2.079135 45 H 3.531298 3.836603 6.740428 2.705965 2.048109 46 H 4.207384 4.672495 5.544717 2.582350 5.136047 47 H 3.481039 4.401237 6.593754 3.918553 5.940807 48 H 4.619204 3.528288 4.881616 3.307205 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480042 6.441596 0.000000 9 N 9.223995 11.339123 7.628602 0.000000 10 C 1.319563 1.359513 5.767881 10.032315 0.000000 11 C 2.201658 1.320655 5.660866 11.374571 2.088853 12 C 2.435474 3.602588 3.348135 10.005427 3.474939 13 C 3.281370 4.363518 2.969814 10.016481 4.256126 14 C 4.615287 5.856740 2.477467 10.048951 5.712043 15 C 5.708670 6.852992 3.164519 10.350913 6.722454 16 C 4.747664 6.427110 1.301697 8.885678 6.006794 17 C 6.097401 8.073812 2.308073 7.753216 7.414506 18 C 5.302295 7.401662 1.381215 6.860055 6.610112 19 C 8.297598 10.464250 6.488058 1.157923 9.187752 20 C 5.691032 7.916390 2.466482 5.385898 6.925245 21 C 6.608395 8.852994 3.731768 4.830890 7.807054 22 C 7.329954 9.584197 4.877059 3.508247 8.427477 23 C 7.240705 9.463003 5.082481 2.596094 8.245776 24 C 6.413284 8.591790 4.250747 3.508571 7.413399 25 C 5.582527 7.775963 2.869330 4.832122 6.708492 26 C 3.968299 4.256368 4.434243 11.372209 4.565957 27 C 4.311110 4.309567 5.216734 11.585265 4.639773 28 C 5.375101 4.839155 6.565202 12.913992 5.453536 29 C 6.067546 5.298165 7.223700 13.977673 6.132595 30 C 5.829429 5.251065 6.683906 13.809461 6.076228 31 C 4.847100 4.747984 5.348179 12.569033 5.340832 32 H 2.099619 2.152030 6.400555 9.769114 1.080735 33 H 3.229964 2.150778 6.133724 12.302793 3.150000 34 H 3.214225 4.975286 1.978813 8.181432 4.336946 35 H 5.108544 6.101510 3.321216 10.943657 6.142894 36 H 6.973746 8.972754 3.350893 7.706275 8.279873 37 H 6.978672 9.172671 4.068938 5.637101 8.201994 38 H 8.164141 10.401678 5.836389 3.487564 9.233959 39 H 6.664934 8.738141 4.893312 3.488212 7.544212 40 H 5.159515 7.245803 2.520741 5.647924 6.255945 41 H 4.110594 4.391349 4.985259 10.809135 4.448988 42 H 7.004066 6.004890 8.298798 14.987976 6.940458 43 H 6.626208 5.929040 7.431467 14.701844 6.849605 44 H 3.264197 3.971169 4.035042 10.905872 4.128819 45 H 2.521367 4.196576 2.733518 9.136753 3.756067 46 H 5.583211 6.871288 2.968484 9.613205 6.584474 47 H 6.623725 7.853550 3.464638 10.531504 7.699702 48 H 6.029650 6.830782 4.169509 11.308969 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547396 1.559967 0.000000 15 C 5.827212 3.914054 2.551037 1.534591 0.000000 16 C 5.435030 2.956854 2.518806 1.506662 2.483360 17 C 7.216269 4.762573 4.810663 3.914174 4.677925 18 C 6.680769 4.355655 4.268649 3.669758 4.344343 19 C 10.414367 8.933208 8.936977 8.922583 9.255009 20 C 7.407971 5.334026 5.287196 4.936578 5.475541 21 C 8.397045 6.366914 6.524196 6.143356 6.765322 22 C 9.283911 7.446797 7.594070 7.342836 7.879673 23 C 9.285064 7.636614 7.628444 7.536994 7.918490 24 C 8.402426 6.804445 6.607899 6.600028 6.859534 25 C 7.418020 5.607319 5.350913 5.237115 5.548878 26 C 3.205112 2.506558 1.523983 2.531170 3.006520 27 C 3.592667 3.568734 2.536957 3.623770 3.675466 28 C 4.221048 4.698753 3.806972 4.768908 4.683885 29 C 4.521342 5.054383 4.348103 5.121336 5.137511 30 C 4.214364 4.367902 3.843129 4.414496 4.679953 31 C 3.558721 3.090522 2.553834 3.112252 3.643574 32 H 3.132447 4.460835 5.181546 6.618655 7.568237 33 H 1.081515 2.856902 3.537624 4.810542 5.839988 34 H 4.348335 2.645101 1.931030 2.509860 3.072175 35 H 4.877056 2.762445 2.165316 1.092984 2.159909 36 H 8.138800 5.719154 5.868624 4.950109 5.679092 37 H 8.632409 6.514087 6.807154 6.304157 7.042589 38 H 10.122787 8.306469 8.554154 8.274270 8.860762 39 H 8.657372 7.268981 6.957109 7.080306 7.202224 40 H 6.864723 5.126910 4.639030 4.612803 4.771715 41 H 3.905901 3.820639 2.739644 3.875091 3.819106 42 H 5.344983 6.099399 5.431038 6.173131 6.106603 43 H 4.867581 5.044419 4.688194 5.085133 5.397145 44 H 2.736167 1.091211 2.188949 2.810628 4.234434 45 H 3.312050 1.091443 2.178594 2.765428 4.188951 46 H 6.001223 4.198181 2.769848 2.164864 1.091992 47 H 6.785716 4.710427 3.502157 2.169655 1.092017 48 H 5.788074 4.239796 2.812087 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421079 23 C 6.315448 5.195715 4.263977 1.438170 2.789805 24 C 5.539914 4.939346 3.765103 2.455015 2.421146 25 C 4.155704 3.758861 2.487234 3.722156 1.400442 26 C 3.861025 6.236340 5.758851 10.319746 6.777575 27 C 4.886777 7.252654 6.585548 10.596695 7.417949 28 C 6.136828 8.537854 7.935594 11.944003 8.799309 29 C 6.574817 8.974330 8.560677 12.968169 9.573896 30 C 5.854476 8.179293 7.946963 12.750435 9.092523 31 C 4.506564 6.813926 6.585652 11.490630 7.752121 32 H 6.802509 8.040155 7.144450 9.017842 7.252899 33 H 5.688173 7.593801 7.199242 11.311165 8.077966 34 H 2.489654 4.245334 3.229474 7.127371 3.830097 35 H 2.120815 4.259072 4.328702 9.803648 5.703612 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734931 2.724660 4.588576 2.160809 38 H 6.861878 5.068456 4.649429 2.673531 3.405619 39 H 6.185302 5.879596 4.636445 2.673578 3.405806 40 H 3.776267 4.027364 2.685753 4.597608 2.150682 41 H 4.924990 7.180645 6.337443 9.864252 6.984471 42 H 7.639959 10.041074 9.638793 13.993269 10.647317 43 H 6.488258 8.719930 8.630993 13.624759 9.850622 44 H 3.343057 5.069808 4.941486 9.816825 6.063075 45 H 2.571586 3.923295 3.505725 8.053005 4.429395 46 H 2.756876 4.791217 4.174171 8.554022 5.068702 47 H 2.695099 4.494740 4.395893 9.427009 5.581291 48 H 3.437675 5.711749 5.399209 10.229414 6.521056 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086705 9.048651 7.955553 6.740580 27 C 8.739237 9.657335 9.422898 8.216275 7.123872 28 C 10.121144 11.043228 10.791142 9.566183 8.494246 29 C 10.854857 11.876014 11.752669 10.586020 9.433953 30 C 10.305427 11.423963 11.461908 10.391410 9.153713 31 C 8.942453 10.082132 10.175730 9.154180 7.887193 32 H 8.052797 8.508229 8.217735 7.430231 6.913414 33 H 9.089769 10.064327 10.129051 9.234514 8.167971 34 H 5.155274 6.041788 5.873073 4.756900 3.574054 35 H 6.798169 8.069721 8.394615 7.545775 6.169708 36 H 2.924868 4.245395 5.261166 5.279938 4.283622 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327010 9.130444 8.762333 7.500632 6.509480 42 H 11.934162 12.945723 12.796265 11.610248 10.478403 43 H 11.013345 12.183934 12.307588 11.286228 10.016515 44 H 7.009613 8.170379 8.489803 7.732950 6.498111 45 H 5.364665 6.456015 6.741591 6.029164 4.846668 46 H 6.425502 7.411178 7.280483 6.125395 4.893990 47 H 6.780663 7.934324 8.076012 7.110816 5.798555 48 H 7.825741 8.926595 8.916028 7.805454 6.523616 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533715 5.463788 6.245537 7.015966 7.070916 33 H 3.044625 3.538558 3.906587 3.883846 3.429604 34 H 3.199762 3.616800 5.002697 5.884059 5.638998 35 H 2.742938 4.022167 4.969709 5.021676 4.065932 36 H 7.287392 8.326641 9.605393 10.008485 9.166973 37 H 8.326561 9.166303 10.530258 11.147874 10.474728 38 H 10.060616 10.676256 12.062378 12.863765 12.365101 39 H 8.192216 8.270719 9.572510 10.686780 10.632447 40 H 5.931136 6.198624 7.549474 8.541127 8.353969 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917406 4.969038 4.034872 45 H 3.457244 4.471192 5.688338 6.113748 5.417501 46 H 3.347506 3.694315 4.800463 5.516764 5.290113 47 H 4.007648 4.731063 5.656817 5.990290 5.435599 48 H 2.667875 3.178216 3.938823 4.281185 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376769 0.000000 33 H 2.972137 4.165173 0.000000 34 H 4.434432 4.965685 4.924727 0.000000 35 H 2.796610 7.125236 4.720580 3.515380 0.000000 36 H 7.805704 8.861304 8.518297 5.286008 5.201887 37 H 9.093198 8.517752 9.254865 5.684285 6.805394 38 H 11.009667 9.276709 10.904619 7.065815 8.938817 39 H 9.467868 7.465656 9.520398 5.037452 8.088559 40 H 7.143729 6.519437 7.581054 2.783331 5.628349 41 H 3.371838 5.125022 4.127384 3.185700 4.516309 42 H 3.388287 7.774423 4.645858 6.937066 6.028444 43 H 2.134542 7.864223 3.942682 6.556792 4.534062 44 H 2.799578 5.165053 2.694552 3.631023 2.580162 45 H 4.099092 4.604309 3.798729 2.525944 3.094542 46 H 4.288565 7.319556 6.176984 2.624384 3.062927 47 H 4.442127 8.545723 6.759411 3.894357 2.514834 48 H 3.111807 7.776607 5.647072 3.725738 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304763 0.000000 38 H 4.709170 2.464213 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866757 10.172349 7.450349 5.536707 42 H 11.070695 12.230959 13.937813 11.672008 9.566253 43 H 9.655715 11.096934 13.091849 11.581525 9.261083 44 H 5.955862 7.009041 8.972966 8.261382 6.070443 45 H 4.829049 5.474433 7.277450 6.600959 4.538247 46 H 5.804401 6.861121 8.438400 6.353538 4.009353 47 H 5.388495 6.968961 8.867628 7.527586 5.133071 48 H 6.710695 8.105505 9.918307 8.070984 5.680784 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966344 4.506577 0.000000 45 H 4.552394 7.169165 6.066644 1.778081 0.000000 46 H 3.522805 6.479788 6.126906 4.755447 4.377552 47 H 4.896051 6.910792 6.020249 4.915507 4.848515 48 H 3.518283 5.183750 4.622189 4.442338 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937298221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000069 -0.000012 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000215 -0.000003101 -0.000001186 2 9 -0.000000887 -0.000001329 -0.000000128 3 9 0.000001036 0.000002939 0.000000906 4 8 0.000000179 0.000000950 0.000000405 5 7 -0.000001897 0.000000564 0.000000801 6 7 -0.000001944 0.000001391 0.000000767 7 7 -0.000002805 0.000001624 0.000001231 8 7 0.000000654 -0.000001062 -0.000000843 9 7 0.000001217 0.000001295 0.000000027 10 6 -0.000002695 0.000002555 0.000002471 11 6 -0.000002826 0.000001615 0.000001458 12 6 -0.000001531 -0.000000228 0.000000229 13 6 0.000000078 0.000000019 -0.000000202 14 6 0.000000508 -0.000001344 -0.000000561 15 6 0.000002030 -0.000000629 -0.000000844 16 6 0.000000602 -0.000001302 -0.000000618 17 6 0.000000051 -0.000002598 -0.000000911 18 6 0.000000350 -0.000001367 -0.000000836 19 6 0.000001264 0.000000694 0.000000251 20 6 0.000000695 -0.000001042 -0.000000578 21 6 0.000000205 -0.000001285 -0.000000608 22 6 0.000000414 -0.000001050 -0.000000526 23 6 0.000000909 0.000000217 -0.000000297 24 6 0.000001445 0.000000789 0.000000033 25 6 0.000000998 0.000000107 -0.000000349 26 6 -0.000000180 0.000000404 0.000000140 27 6 0.000000446 0.000001538 0.000000509 28 6 0.000000576 0.000001782 0.000000630 29 6 0.000000162 0.000001217 0.000000382 30 6 -0.000000503 0.000000085 0.000000294 31 6 -0.000000387 -0.000000429 0.000000110 32 1 -0.000002772 0.000002966 0.000001987 33 1 -0.000002587 0.000000760 0.000001026 34 1 0.000000434 0.000000465 0.000000055 35 1 0.000000142 -0.000001746 -0.000000859 36 1 0.000000018 -0.000003348 -0.000001370 37 1 -0.000000354 -0.000002289 -0.000000911 38 1 0.000000035 -0.000001327 -0.000000553 39 1 0.000001820 0.000001609 0.000000131 40 1 0.000001522 0.000000649 -0.000000255 41 1 0.000000847 0.000002075 0.000000531 42 1 0.000000117 0.000001528 0.000000569 43 1 -0.000000800 -0.000000448 0.000000007 44 1 -0.000001894 -0.000000817 0.000000078 45 1 -0.000001419 -0.000000654 0.000000201 46 1 0.000002277 -0.000000198 -0.000000705 47 1 0.000002270 -0.000001648 -0.000001301 48 1 0.000001965 -0.000000595 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003348 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000098 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 24 118 DE= -5.18D-11 DEPred=-4.36D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00227 0.00271 0.00382 0.00493 0.00708 Eigenvalues --- 0.00819 0.01001 0.01121 0.01652 0.01688 Eigenvalues --- 0.01765 0.01902 0.01996 0.02023 0.02104 Eigenvalues --- 0.02144 0.02152 0.02174 0.02192 0.02196 Eigenvalues --- 0.02205 0.02210 0.02229 0.02235 0.02253 Eigenvalues --- 0.02257 0.02269 0.02285 0.02388 0.02485 Eigenvalues --- 0.02712 0.02874 0.02953 0.03715 0.04569 Eigenvalues --- 0.04912 0.05099 0.05445 0.05582 0.05643 Eigenvalues --- 0.05730 0.06195 0.06754 0.07114 0.08172 Eigenvalues --- 0.08255 0.08682 0.09322 0.09507 0.12563 Eigenvalues --- 0.14695 0.15618 0.15835 0.15899 0.15966 Eigenvalues --- 0.15982 0.15993 0.15999 0.16009 0.16016 Eigenvalues --- 0.16041 0.16134 0.16351 0.17697 0.17969 Eigenvalues --- 0.19263 0.20364 0.22011 0.22090 0.22176 Eigenvalues --- 0.22833 0.23137 0.23469 0.23726 0.23856 Eigenvalues --- 0.24448 0.24540 0.24710 0.24985 0.25000 Eigenvalues --- 0.25251 0.25727 0.25935 0.26712 0.27649 Eigenvalues --- 0.29238 0.30205 0.30670 0.31203 0.33225 Eigenvalues --- 0.33601 0.34275 0.34372 0.34557 0.34633 Eigenvalues --- 0.34710 0.34919 0.35114 0.35406 0.35478 Eigenvalues --- 0.35506 0.35547 0.35566 0.35637 0.35660 Eigenvalues --- 0.35851 0.36051 0.36312 0.37315 0.38389 Eigenvalues --- 0.39201 0.40038 0.40715 0.42177 0.42569 Eigenvalues --- 0.43191 0.44751 0.45738 0.45860 0.46522 Eigenvalues --- 0.46729 0.47184 0.47389 0.47638 0.48114 Eigenvalues --- 0.49780 0.50113 0.50481 0.52107 0.53238 Eigenvalues --- 0.53473 0.54473 0.56263 0.58963 0.62990 Eigenvalues --- 0.64994 0.69116 1.30280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.06299928D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26526466D-03 Quartic linear search produced a step of -0.16007. Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 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0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.166649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.947318 6.664794 2 9 0 -2.011674 10.803074 2.889776 3 9 0 2.350250 9.529779 -0.057537 4 8 0 1.107026 8.410670 4.442000 5 7 0 1.134235 11.170532 5.057578 6 7 0 2.182608 10.901211 5.861196 7 7 0 2.702071 12.555204 4.412921 8 7 0 -0.483035 7.355950 6.490641 9 7 0 3.712665 4.225192 12.039517 10 6 0 3.095540 11.755681 5.439673 11 6 0 1.462555 12.152702 4.199091 12 6 0 -0.086740 10.392885 5.137870 13 6 0 -0.045011 9.172783 4.182602 14 6 0 -1.330232 8.307882 4.366041 15 6 0 -1.303519 7.079303 3.446885 16 6 0 -1.463216 7.860762 5.798670 17 6 0 -2.194721 7.255852 8.035735 18 6 0 -0.875994 7.013140 7.769632 19 6 0 2.938084 4.698465 11.320612 20 6 0 0.107487 6.424507 8.696821 21 6 0 -0.142973 6.372165 10.074301 22 6 0 0.779621 5.804014 10.938438 23 6 0 1.975781 5.285912 10.427743 24 6 0 2.242410 5.340316 9.055405 25 6 0 1.310186 5.907556 8.199315 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175188 9.353313 1.965695 28 6 0 1.265681 9.842706 0.671716 29 6 0 0.286422 10.641212 0.103403 30 6 0 -0.830065 10.957717 0.870906 31 6 0 -0.920387 10.467525 2.162845 32 1 0 4.075889 11.808389 5.891475 33 1 0 0.775090 12.536831 3.457801 34 1 0 0.974039 7.975488 5.303717 35 1 0 -2.195513 8.928145 4.118702 36 1 0 -2.751243 7.051300 8.938274 37 1 0 -1.057059 6.792768 10.479322 38 1 0 0.584432 5.766624 12.004079 39 1 0 3.171407 4.937538 8.667986 40 1 0 1.505824 5.947194 7.134048 41 1 0 1.965556 8.736554 2.373465 42 1 0 0.399758 11.002901 -0.911416 43 1 0 -1.629385 11.578511 0.483766 44 1 0 -0.934961 11.038163 4.903605 45 1 0 -0.171371 10.052830 6.171527 46 1 0 -0.415554 6.478923 3.655474 47 1 0 -2.191354 6.465071 3.611111 48 1 0 -1.283064 7.385944 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828174 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660604 4.226025 4.800400 0.000000 5 N 5.455291 3.838116 5.507736 2.827811 0.000000 6 N 5.987428 5.141106 6.077855 3.061664 1.348118 7 N 7.641821 5.254457 5.409432 4.440965 2.188837 8 N 2.555512 5.213984 7.458663 2.799582 4.384093 9 N 9.343841 12.639396 13.279063 9.057032 10.180055 10 C 7.260259 5.787320 5.977408 4.017292 2.082093 11 C 6.584159 3.950452 5.078051 3.766724 1.345158 12 C 4.072542 2.987901 5.803113 2.416296 1.449815 13 C 4.022205 2.863043 4.882980 1.405451 2.479356 14 C 2.842613 2.978204 5.882772 2.440607 3.840128 15 C 3.723240 3.831230 5.624574 2.928058 5.027438 16 C 1.734138 4.173688 7.184936 2.957888 4.272067 17 C 1.716966 6.252774 9.556597 5.014984 5.939368 18 C 2.539539 6.282226 8.832140 4.118082 5.355387 19 C 8.188734 11.525855 12.375355 8.027985 9.185158 20 C 3.984525 7.575254 9.555704 4.800774 6.068201 21 C 4.696682 8.645369 10.901414 6.118890 7.058548 22 C 6.071701 9.877393 11.715787 7.007536 7.969303 23 C 6.755381 10.156763 11.317762 6.807935 8.010970 24 C 6.293532 9.271134 10.030400 5.656825 7.155564 25 C 4.977564 7.949343 9.076223 4.519322 6.131916 26 C 5.240804 2.369274 3.620454 2.355724 2.961842 27 C 6.417442 3.621024 2.346354 2.650530 3.586600 28 C 7.575741 4.072242 1.343883 4.036204 4.584342 29 C 7.801803 3.615427 2.349590 4.946932 5.053990 30 C 6.868870 2.344345 3.607688 4.795048 4.629470 31 C 5.549014 1.353488 4.062822 3.679077 3.618725 32 H 8.065538 6.861434 6.600048 4.739157 3.123391 33 H 6.732185 3.330859 4.886828 4.254884 2.134255 34 H 4.165836 4.768316 5.749158 0.974487 3.208513 35 H 2.834388 2.249314 6.202168 3.358432 4.122744 36 H 2.452842 7.155913 10.634505 6.078701 6.864751 37 H 4.417750 8.636843 11.407295 6.614388 7.304923 38 H 6.771130 10.732013 12.757822 8.028021 8.818071 39 H 7.120633 9.729159 9.894327 5.846646 7.485675 40 H 4.918511 7.346170 8.078791 3.670814 5.633212 41 H 6.582537 4.511701 2.585917 2.263208 3.717500 42 H 8.834261 4.505995 2.589134 5.989904 6.016348 43 H 7.291734 2.556625 4.508636 5.761144 5.359459 44 H 4.094918 2.295666 6.138465 3.359540 2.079135 45 H 3.531303 3.836596 6.740429 2.705966 2.048109 46 H 4.207380 4.672491 5.544713 2.582348 5.136043 47 H 3.481032 4.401236 6.593753 3.918552 5.940806 48 H 4.619200 3.528284 4.881615 3.307206 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480036 6.441589 0.000000 9 N 9.223987 11.339108 7.628601 0.000000 10 C 1.319563 1.359513 5.767873 10.032300 0.000000 11 C 2.201658 1.320655 5.660861 11.374563 2.088853 12 C 2.435474 3.602588 3.348136 10.005431 3.474940 13 C 3.281376 4.363517 2.969813 10.016480 4.256131 14 C 4.615288 5.856740 2.477467 10.048950 5.712045 15 C 5.708674 6.852990 3.164518 10.350911 6.722457 16 C 4.747660 6.427108 1.301697 8.885678 6.006791 17 C 6.097398 8.073815 2.308074 7.753216 7.414503 18 C 5.302289 7.401658 1.381215 6.860055 6.610105 19 C 8.297591 10.464237 6.488058 1.157923 9.187738 20 C 5.691026 7.916383 2.466482 5.385898 6.925236 21 C 6.608391 8.852992 3.731768 4.830890 7.807047 22 C 7.329950 9.584193 4.877059 3.508247 8.427469 23 C 7.240699 9.462991 5.082481 2.596094 8.245764 24 C 6.413275 8.591772 4.250746 3.508571 7.413383 25 C 5.582518 7.775947 2.869329 4.832122 6.708478 26 C 3.968311 4.256372 4.434241 11.372207 4.565970 27 C 4.311127 4.309570 5.216732 11.585262 4.639789 28 C 5.375118 4.839161 6.565200 12.913988 5.453556 29 C 6.067562 5.298176 7.223698 13.977670 6.132615 30 C 5.829442 5.251078 6.683904 13.809458 6.076245 31 C 4.847109 4.747994 5.348177 12.569031 5.340845 32 H 2.099620 2.152030 6.400547 9.769095 1.080735 33 H 3.229964 2.150778 6.133721 12.302786 3.150000 34 H 3.214230 4.975280 1.978808 8.181429 4.336947 35 H 5.108544 6.101513 3.321216 10.943657 6.142896 36 H 6.973743 8.972759 3.350893 7.706276 8.279872 37 H 6.978670 9.172675 4.068938 5.637101 8.201991 38 H 8.164138 10.401678 5.836389 3.487564 9.233953 39 H 6.664922 8.738117 4.893310 3.488211 7.544191 40 H 5.159503 7.245781 2.520739 5.647925 6.255927 41 H 4.110611 4.391346 4.985258 10.809131 4.449002 42 H 7.004082 6.004902 8.298796 14.987973 6.940479 43 H 6.626219 5.929055 7.431466 14.701842 6.849622 44 H 3.264195 3.971170 4.035048 10.905880 4.128818 45 H 2.521363 4.196575 2.733520 9.136761 3.756065 46 H 5.583215 6.871281 2.968484 9.613202 6.584476 47 H 6.623727 7.853549 3.464637 10.531501 7.699704 48 H 6.029657 6.830782 4.169509 11.308966 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547396 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956856 2.518806 1.506662 2.483360 17 C 7.216276 4.762582 4.810666 3.914175 4.677922 18 C 6.680769 4.355660 4.268650 3.669758 4.344341 19 C 10.414360 8.933212 8.936977 8.922582 9.255007 20 C 7.407969 5.334031 5.287197 4.936577 5.475539 21 C 8.397048 6.366923 6.524199 6.143356 6.765320 22 C 9.283913 7.446806 7.594072 7.342836 7.879670 23 C 9.285059 7.636618 7.628444 7.536993 7.918487 24 C 8.402414 6.804445 6.607896 6.600027 6.859532 25 C 7.418009 5.607319 5.350910 5.237114 5.548877 26 C 3.205112 2.506558 1.523983 2.531170 3.006516 27 C 3.592662 3.568734 2.536957 3.623770 3.675463 28 C 4.221045 4.698752 3.806972 4.768908 4.683882 29 C 4.521344 5.054381 4.348103 5.121335 5.137507 30 C 4.214370 4.367900 3.843128 4.414494 4.679949 31 C 3.558727 3.090520 2.553833 3.112250 3.643570 32 H 3.132448 4.460835 5.181552 6.618658 7.568243 33 H 1.081515 2.856902 3.537616 4.810540 5.839979 34 H 4.348329 2.645103 1.931029 2.509858 3.072172 35 H 4.877059 2.762443 2.165316 1.092984 2.159909 36 H 8.138811 5.719164 5.868628 4.950110 5.679088 37 H 8.632419 6.514099 6.807158 6.304158 7.042586 38 H 10.122792 8.306479 8.554157 8.274271 8.860759 39 H 8.657354 7.268979 6.957104 7.080303 7.202222 40 H 6.864705 5.126906 4.639024 4.612800 4.771714 41 H 3.905892 3.820640 2.739645 3.875091 3.819105 42 H 5.344985 6.099398 5.431038 6.173130 6.106599 43 H 4.867590 5.044417 4.688194 5.085131 5.397142 44 H 2.736169 1.091211 2.188949 2.810631 4.234435 45 H 3.312051 1.091443 2.178594 2.765426 4.188949 46 H 6.001215 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710426 3.502156 2.169655 1.092017 48 H 5.788071 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939345 3.765103 2.455015 2.421146 25 C 4.155703 3.758860 2.487233 3.722156 1.400441 26 C 3.861024 6.236342 5.758851 10.319744 6.777575 27 C 4.886777 7.252655 6.585548 10.596692 7.417948 28 C 6.136827 8.537855 7.935593 11.944000 8.799308 29 C 6.574816 8.974331 8.560677 12.968166 9.573895 30 C 5.854475 8.179295 7.946963 12.750433 9.092522 31 C 4.506563 6.813928 6.585652 11.490629 7.752121 32 H 6.802504 8.040149 7.144441 9.017824 7.252887 33 H 5.688174 7.593814 7.199245 11.311159 8.077966 34 H 2.489650 4.245331 3.229470 7.127368 3.830093 35 H 2.120816 4.259074 4.328702 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601500 2.936580 37 H 4.818099 2.734930 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673530 3.405619 39 H 6.185300 5.879595 4.636445 2.673579 3.405806 40 H 3.776265 4.027363 2.685753 4.597609 2.150682 41 H 4.924990 7.180646 6.337443 9.864249 6.984469 42 H 7.639959 10.041075 9.638793 13.993267 10.647316 43 H 6.488257 8.719932 8.630993 13.624758 9.850622 44 H 3.343064 5.069823 4.941497 9.816834 6.063086 45 H 2.571585 3.923302 3.505731 8.053013 4.429402 46 H 2.756876 4.791214 4.174169 8.554020 5.068699 47 H 2.695098 4.494735 4.395890 9.427005 5.581287 48 H 3.437675 5.711746 5.399208 10.229413 6.521054 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038285 9.086706 9.048650 7.955549 6.740576 27 C 8.739238 9.657335 9.422896 8.216270 7.123867 28 C 10.121145 11.043228 10.791140 9.566178 8.494241 29 C 10.854858 11.876014 11.752667 10.586015 9.433948 30 C 10.305429 11.423964 11.461906 10.391406 9.153708 31 C 8.942454 10.082133 10.175729 9.154176 7.887189 32 H 8.052786 8.508216 8.217718 7.430212 6.913397 33 H 9.089776 10.064332 10.129047 9.234502 8.167960 34 H 5.155273 6.041787 5.873071 4.756896 3.574049 35 H 6.798170 8.069722 8.394615 7.545774 6.169707 36 H 2.924868 4.245395 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327010 9.130443 8.762330 7.500626 6.509475 42 H 11.934163 12.945724 12.796263 11.610243 10.478398 43 H 11.013347 12.183936 12.307587 11.286224 10.016511 44 H 7.009628 8.170393 8.489813 7.732954 6.498116 45 H 5.364676 6.456026 6.741599 6.029169 4.846672 46 H 6.425499 7.411175 7.280480 6.125394 4.893989 47 H 6.780658 7.934319 8.076008 7.110814 5.798553 48 H 7.825739 8.926593 8.916026 7.805452 6.523614 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533730 5.463809 6.245564 7.015992 7.070936 33 H 3.044614 3.538537 3.906566 3.883832 3.429599 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742938 4.022167 4.969708 5.021675 4.065931 36 H 7.287394 8.326642 9.605395 10.008487 9.166976 37 H 8.326564 9.166306 10.530261 11.147877 10.474731 38 H 10.060618 10.676258 12.062380 12.863767 12.365104 39 H 8.192209 8.270711 9.572502 10.686773 10.632440 40 H 5.931128 6.198616 7.549465 8.541119 8.353961 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990333 4.917400 4.969032 4.034865 45 H 3.457243 4.471193 5.688339 6.113746 5.417498 46 H 3.347502 3.694311 4.800459 5.516759 5.290107 47 H 4.007645 4.731061 5.656815 5.990287 5.435595 48 H 2.667872 3.178214 3.938820 4.281181 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972135 4.165174 0.000000 34 H 4.434431 4.965688 4.924717 0.000000 35 H 2.796608 7.125238 4.720582 3.515377 0.000000 36 H 7.805707 8.861298 8.518313 5.286005 5.201889 37 H 9.093202 8.517743 9.254880 5.684284 6.805395 38 H 11.009670 9.276698 10.904629 7.065814 8.938819 39 H 9.467861 7.465633 9.520379 5.037447 8.088557 40 H 7.143722 6.519419 7.581035 2.783323 5.628346 41 H 3.371838 5.125043 4.127361 3.185703 4.516310 42 H 3.388287 7.774450 4.645845 6.937067 6.028443 43 H 2.134542 7.864242 3.942684 6.556791 4.534060 44 H 2.799572 5.165051 2.694556 3.631026 2.580163 45 H 4.099089 4.604306 3.798732 2.525947 3.094537 46 H 4.288560 7.319561 6.176971 2.624382 3.062927 47 H 4.442125 8.545726 6.759406 3.894353 2.514835 48 H 3.111802 7.776617 5.647062 3.725737 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304762 0.000000 38 H 4.709170 2.464213 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753620 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866760 10.172350 7.450341 5.536699 42 H 11.070697 12.230963 13.937815 11.672000 9.566245 43 H 9.655719 11.096938 13.091853 11.581518 9.261075 44 H 5.955880 7.009059 8.972982 8.261382 6.070443 45 H 4.829059 5.474445 7.277463 6.600961 4.538246 46 H 5.804397 6.861117 8.438397 6.353536 4.009353 47 H 5.388488 6.968955 8.867622 7.527585 5.133070 48 H 6.710691 8.105502 9.918305 8.070983 5.680782 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966337 4.506570 0.000000 45 H 4.552397 7.169163 6.066641 1.778082 0.000000 46 H 3.522802 6.479783 6.126901 4.755447 4.377552 47 H 4.896050 6.910789 6.020246 4.915509 4.848513 48 H 3.518283 5.183746 4.622184 4.442337 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937700290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000058 -0.000002908 -0.000001215 2 9 -0.000000999 -0.000001336 -0.000000258 3 9 0.000001070 0.000002892 0.000000902 4 8 0.000000574 0.000000834 0.000000319 5 7 -0.000002044 0.000000942 0.000000993 6 7 -0.000001975 0.000001143 0.000000965 7 7 -0.000002890 0.000002279 0.000001753 8 7 0.000000701 -0.000001062 -0.000000426 9 7 0.000001317 0.000001221 0.000000197 10 6 -0.000002721 0.000002334 0.000001738 11 6 -0.000002527 0.000001024 0.000001164 12 6 -0.000001400 -0.000000289 0.000000282 13 6 -0.000000146 0.000000121 0.000000092 14 6 0.000000551 -0.000001068 -0.000000641 15 6 0.000001872 -0.000000856 -0.000000821 16 6 0.000000280 -0.000001558 -0.000000746 17 6 0.000000175 -0.000002607 -0.000001135 18 6 0.000000382 -0.000001499 -0.000000862 19 6 0.000001037 0.000000834 -0.000000109 20 6 0.000000592 -0.000000920 -0.000000518 21 6 0.000000149 -0.000001442 -0.000000607 22 6 0.000000420 -0.000000910 -0.000000454 23 6 0.000000982 0.000000182 -0.000000180 24 6 0.000001380 0.000000715 -0.000000073 25 6 0.000001299 0.000000131 -0.000000300 26 6 -0.000000048 0.000000451 0.000000203 27 6 0.000000630 0.000001441 0.000000366 28 6 0.000000434 0.000001914 0.000000613 29 6 0.000000065 0.000001202 0.000000500 30 6 -0.000000353 0.000000096 0.000000110 31 6 -0.000000537 -0.000000187 -0.000000048 32 1 -0.000002802 0.000002930 0.000001995 33 1 -0.000002604 0.000000870 0.000001078 34 1 0.000000462 0.000000532 0.000000034 35 1 0.000000074 -0.000001822 -0.000000801 36 1 0.000000072 -0.000003317 -0.000001378 37 1 -0.000000279 -0.000002281 -0.000000880 38 1 0.000000028 -0.000001303 -0.000000553 39 1 0.000001835 0.000001579 0.000000125 40 1 0.000001519 0.000000574 -0.000000197 41 1 0.000000857 0.000002020 0.000000608 42 1 0.000000126 0.000001511 0.000000622 43 1 -0.000000803 -0.000000460 0.000000059 44 1 -0.000001875 -0.000000909 0.000000177 45 1 -0.000001496 -0.000000602 0.000000184 46 1 0.000002295 -0.000000210 -0.000000722 47 1 0.000002304 -0.000001619 -0.000001325 48 1 0.000001961 -0.000000604 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000049 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 24 119 DE= 9.09D-13 DEPred=-1.17D-11 R=-7.80D-02 Trust test=-7.80D-02 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00244 0.00269 0.00350 0.00467 0.00707 Eigenvalues --- 0.00749 0.01010 0.01122 0.01652 0.01682 Eigenvalues --- 0.01764 0.01901 0.01996 0.02011 0.02104 Eigenvalues --- 0.02146 0.02154 0.02176 0.02192 0.02196 Eigenvalues --- 0.02205 0.02210 0.02229 0.02234 0.02251 Eigenvalues --- 0.02257 0.02269 0.02284 0.02393 0.02485 Eigenvalues --- 0.02683 0.02877 0.02953 0.03737 0.04570 Eigenvalues --- 0.04919 0.05117 0.05411 0.05567 0.05641 Eigenvalues --- 0.05729 0.06189 0.06753 0.07077 0.08193 Eigenvalues --- 0.08286 0.08817 0.09332 0.09497 0.12538 Eigenvalues --- 0.14691 0.15633 0.15838 0.15904 0.15967 Eigenvalues --- 0.15984 0.15993 0.15999 0.16009 0.16016 Eigenvalues --- 0.16040 0.16134 0.16363 0.17693 0.17980 Eigenvalues --- 0.19284 0.20385 0.22011 0.22134 0.22196 Eigenvalues --- 0.22841 0.23135 0.23476 0.23719 0.23870 Eigenvalues --- 0.24454 0.24544 0.24726 0.24975 0.25001 Eigenvalues --- 0.25243 0.25720 0.25942 0.26729 0.27766 Eigenvalues --- 0.29272 0.30130 0.30675 0.31206 0.33223 Eigenvalues --- 0.33588 0.34274 0.34408 0.34554 0.34635 Eigenvalues --- 0.34718 0.34936 0.35122 0.35407 0.35478 Eigenvalues --- 0.35506 0.35547 0.35573 0.35643 0.35662 Eigenvalues --- 0.35851 0.36059 0.36319 0.37399 0.38452 Eigenvalues --- 0.39260 0.40124 0.40695 0.42163 0.42568 Eigenvalues --- 0.43190 0.44731 0.45738 0.45860 0.46524 Eigenvalues --- 0.46767 0.47177 0.47397 0.47638 0.48114 Eigenvalues --- 0.49806 0.50118 0.50486 0.52104 0.53418 Eigenvalues --- 0.53565 0.54468 0.56280 0.58967 0.62984 Eigenvalues --- 0.65068 0.69143 1.30268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-5.12488270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44306100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.681544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947341 6.664798 2 9 0 -2.011668 10.803074 2.889783 3 9 0 2.350253 9.529788 -0.057537 4 8 0 1.107035 8.410664 4.441997 5 7 0 1.134232 11.170537 5.057570 6 7 0 2.182630 10.901207 5.861152 7 7 0 2.702035 12.555239 4.412899 8 7 0 -0.483034 7.355936 6.490639 9 7 0 3.712648 4.225178 12.039528 10 6 0 3.095542 11.755696 5.439621 11 6 0 1.462518 12.152727 4.199095 12 6 0 -0.086733 10.392874 5.137877 13 6 0 -0.045004 9.172776 4.182603 14 6 0 -1.330224 8.307874 4.366039 15 6 0 -1.303506 7.079292 3.446886 16 6 0 -1.463212 7.860757 5.798670 17 6 0 -2.194716 7.255872 8.035740 18 6 0 -0.875994 7.013140 7.769634 19 6 0 2.938070 4.698452 11.320621 20 6 0 0.107483 6.424501 8.696825 21 6 0 -0.142978 6.372163 10.074304 22 6 0 0.779612 5.804011 10.938444 23 6 0 1.975771 5.285901 10.427751 24 6 0 2.242401 5.340301 9.055412 25 6 0 1.310181 5.907543 8.199320 26 6 0 0.060983 9.664508 2.744030 27 6 0 1.175193 9.353315 1.965695 28 6 0 1.265685 9.842713 0.671718 29 6 0 0.286426 10.641222 0.103409 30 6 0 -0.830060 10.957725 0.870913 31 6 0 -0.920382 10.467528 2.162850 32 1 0 4.075903 11.808403 5.891397 33 1 0 0.775028 12.536868 3.457833 34 1 0 0.974047 7.975476 5.303710 35 1 0 -2.195506 8.928133 4.118696 36 1 0 -2.751237 7.051335 8.938283 37 1 0 -1.057062 6.792771 10.479325 38 1 0 0.584423 5.766624 12.004084 39 1 0 3.171396 4.937517 8.667994 40 1 0 1.505820 5.947177 7.134054 41 1 0 1.965561 8.736553 2.373462 42 1 0 0.399762 11.002915 -0.911409 43 1 0 -1.629380 11.578521 0.483777 44 1 0 -0.934965 11.038143 4.903629 45 1 0 -0.171345 10.052812 6.171533 46 1 0 -0.415541 6.478914 3.655480 47 1 0 -2.191341 6.465060 3.611110 48 1 0 -1.283047 7.385931 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828157 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660604 4.226026 4.800399 0.000000 5 N 5.455274 3.838100 5.507729 2.827821 0.000000 6 N 5.987433 5.141089 6.077809 3.061652 1.348118 7 N 7.641802 5.254423 5.409427 4.440988 2.188837 8 N 2.555513 5.213986 7.458670 2.799590 4.384110 9 N 9.343841 12.639396 13.279081 9.057041 10.180077 10 C 7.260258 5.787293 5.977363 4.017295 2.082093 11 C 6.584129 3.950422 5.078070 3.766751 1.345158 12 C 4.072519 2.987903 5.803114 2.416296 1.449815 13 C 4.022197 2.863044 4.882980 1.405451 2.479357 14 C 2.842613 2.978208 5.882772 2.440607 3.840130 15 C 3.723252 3.831241 5.624576 2.928054 5.027440 16 C 1.734138 4.173686 7.184938 2.957892 4.272070 17 C 1.716966 6.252761 9.556598 5.014987 5.939359 18 C 2.539539 6.282221 8.832145 4.118088 5.355394 19 C 8.188734 11.525855 12.375371 8.027994 9.185179 20 C 3.984525 7.575251 9.555714 4.800782 6.068215 21 C 4.696681 8.645364 10.901422 6.118897 7.058560 22 C 6.071701 9.877389 11.715798 7.007544 7.969318 23 C 6.755381 10.156762 11.317777 6.807944 8.010990 24 C 6.293534 9.271137 10.030418 5.656836 7.155587 25 C 4.977566 7.949345 9.076238 4.519332 6.131937 26 C 5.240796 2.369274 3.620454 2.355725 2.961833 27 C 6.417438 3.621025 2.346354 2.650529 3.586595 28 C 7.575736 4.072242 1.343883 4.036204 4.584332 29 C 7.801796 3.615427 2.349590 4.946932 5.053975 30 C 6.868859 2.344344 3.607688 4.795048 4.629452 31 C 5.549003 1.353488 4.062822 3.679078 3.618710 32 H 8.065545 6.861406 6.599982 4.739153 3.123391 33 H 6.732141 3.330825 4.886890 4.254923 2.134255 34 H 4.165838 4.768317 5.749156 0.974487 3.208529 35 H 2.834385 2.249317 6.202164 3.358433 4.122743 36 H 2.452841 7.155896 10.634505 6.078703 6.864737 37 H 4.417747 8.636836 11.407301 6.614395 7.304931 38 H 6.771128 10.732008 12.757831 8.028028 8.818085 39 H 7.120636 9.729164 9.894348 5.846657 7.485702 40 H 4.918515 7.346175 8.078808 3.670827 5.633236 41 H 6.582535 4.511701 2.585917 2.263207 3.717502 42 H 8.834254 4.505995 2.589134 5.989904 6.016332 43 H 7.291722 2.556624 4.508636 5.761144 5.359439 44 H 4.094870 2.295674 6.138481 3.359540 2.079134 45 H 3.531291 3.836608 6.740424 2.705957 2.048110 46 H 4.207393 4.672502 5.544722 2.582345 5.136047 47 H 3.481053 4.401246 6.593755 3.918549 5.940807 48 H 4.619211 3.528300 4.881615 3.307200 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480063 6.441617 0.000000 9 N 9.224025 11.339168 7.628601 0.000000 10 C 1.319563 1.359513 5.767905 10.032362 0.000000 11 C 2.201658 1.320655 5.660880 11.374600 2.088853 12 C 2.435475 3.602588 3.348136 10.005426 3.474939 13 C 3.281364 4.363521 2.969817 10.016484 4.256124 14 C 4.615288 5.856741 2.477467 10.048950 5.712045 15 C 5.708665 6.852994 3.164512 10.350906 6.722452 16 C 4.747674 6.427115 1.301697 8.885678 6.006804 17 C 6.097414 8.073812 2.308074 7.753216 7.414518 18 C 5.302316 7.401677 1.381215 6.860055 6.610136 19 C 8.297630 10.464293 6.488058 1.157923 9.187799 20 C 5.691060 7.916417 2.466482 5.385898 6.925280 21 C 6.608430 8.853024 3.731769 4.830890 7.807094 22 C 7.329990 9.584233 4.877060 3.508247 8.427522 23 C 7.240737 9.463042 5.082481 2.596093 8.245821 24 C 6.413310 8.591829 4.250746 3.508571 7.413440 25 C 5.582551 7.775995 2.869329 4.832122 6.708528 26 C 3.968282 4.256361 4.434246 11.372214 4.565942 27 C 4.311088 4.309567 5.216738 11.585274 4.639756 28 C 5.375075 4.839146 6.565206 12.914002 5.453511 29 C 6.067519 5.298144 7.223703 13.977681 6.132564 30 C 5.829406 5.251039 6.683908 13.809465 6.076199 31 C 4.847081 4.747964 5.348180 12.569036 5.340809 32 H 2.099619 2.152030 6.400583 9.769175 1.080735 33 H 3.229965 2.150778 6.133734 12.302816 3.150000 34 H 3.214237 4.975311 1.978817 8.181437 4.336966 35 H 5.108547 6.101505 3.321216 10.943658 6.142894 36 H 6.973758 8.972750 3.350893 7.706276 8.279883 37 H 6.978708 9.172697 4.068940 5.637100 8.202033 38 H 8.164179 10.401715 5.836390 3.487564 9.234006 39 H 6.664955 8.738182 4.893310 3.488212 7.544250 40 H 5.159531 7.245833 2.520739 5.647924 6.255974 41 H 4.110575 4.391362 4.985265 10.809146 4.448979 42 H 7.004038 6.004867 8.298801 14.987985 6.940425 43 H 6.626186 5.929008 7.431468 14.701846 6.849574 44 H 3.264200 3.971167 4.035033 10.905863 4.128820 45 H 2.521371 4.196576 2.733518 9.136743 3.756070 46 H 5.583204 6.871295 2.968476 9.613196 6.584474 47 H 6.623723 7.853552 3.464630 10.531495 7.699702 48 H 6.029640 6.830781 4.169505 11.308962 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339611 1.550138 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827217 3.914053 2.551036 1.534591 0.000000 16 C 5.435029 2.956849 2.518805 1.506662 2.483361 17 C 7.216260 4.762561 4.810660 3.914174 4.677929 18 C 6.680775 4.355650 4.268649 3.669758 4.344340 19 C 10.414394 8.933208 8.936980 8.922582 9.255002 20 C 7.407987 5.334024 5.287198 4.936578 5.475536 21 C 8.397061 6.366914 6.524199 6.143356 6.765318 22 C 9.283932 7.446798 7.594074 7.342836 7.879668 23 C 9.285089 7.636613 7.628447 7.536993 7.918483 24 C 8.402452 6.804443 6.607901 6.600027 6.859527 25 C 7.418041 5.607316 5.350915 5.237114 5.548872 26 C 3.205113 2.506559 1.523983 2.531170 3.006522 27 C 3.592678 3.568735 2.536957 3.623770 3.675466 28 C 4.221054 4.698754 3.806972 4.768908 4.683887 29 C 4.521336 5.054383 4.348103 5.121336 5.137516 30 C 4.214349 4.367902 3.843129 4.414496 4.679960 31 C 3.558708 3.090522 2.553834 3.112253 3.643580 32 H 3.132447 4.460835 5.181542 6.618658 7.568234 33 H 1.081515 2.856902 3.537634 4.810542 5.839996 34 H 4.348357 2.645103 1.931029 2.509856 3.072163 35 H 4.877050 2.762448 2.165316 1.092984 2.159909 36 H 8.138786 5.719139 5.868620 4.950109 5.679098 37 H 8.632422 6.514088 6.807157 6.304159 7.042586 38 H 10.122807 8.306470 8.554158 8.274271 8.860757 39 H 8.657401 7.268979 6.957111 7.080304 7.202216 40 H 6.864744 5.126906 4.639031 4.612802 4.771709 41 H 3.905922 3.820640 2.739644 3.875090 3.819103 42 H 5.344976 6.099400 5.431038 6.173131 6.106608 43 H 4.867559 5.044419 4.688194 5.085134 5.397154 44 H 2.736164 1.091211 2.188949 2.810623 4.234433 45 H 3.312049 1.091443 2.178593 2.765432 4.188951 46 H 6.001232 4.198178 2.769847 2.164863 1.091992 47 H 6.785718 4.710426 3.502156 2.169655 1.092017 48 H 5.788078 4.239798 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721218 1.401043 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939347 3.765103 2.455015 2.421146 25 C 4.155704 3.758862 2.487234 3.722156 1.400442 26 C 3.861024 6.236337 5.758852 10.319750 6.777578 27 C 4.886778 7.252654 6.585552 10.596703 7.417955 28 C 6.136829 8.537854 7.935597 11.944013 8.799315 29 C 6.574817 8.974327 8.560678 12.968176 9.573899 30 C 5.854474 8.179287 7.946962 12.750439 9.092524 31 C 4.506562 6.813919 6.585650 11.490633 7.752122 32 H 6.802522 8.040175 7.144481 9.017901 7.252943 33 H 5.688167 7.593782 7.199241 11.311186 8.077974 34 H 2.489654 4.245336 3.229477 7.127376 3.830102 35 H 2.120815 4.259072 4.328702 9.803649 5.703612 36 H 3.488745 1.079877 2.209918 6.601500 2.936581 37 H 4.818099 2.734927 2.724660 4.588576 2.160809 38 H 6.861878 5.068454 4.649429 2.673531 3.405619 39 H 6.185301 5.879598 4.636446 2.673578 3.405806 40 H 3.776267 4.027367 2.685754 4.597608 2.150683 41 H 4.924992 7.180648 6.337449 9.864263 6.984479 42 H 7.639959 10.041071 9.638794 13.993277 10.647321 43 H 6.488256 8.719922 8.630991 13.624761 9.850622 44 H 3.343041 5.069780 4.941469 9.816816 6.063062 45 H 2.571585 3.923285 3.505719 8.052995 4.429388 46 H 2.756877 4.791222 4.174168 8.554013 5.068696 47 H 2.695099 4.494747 4.395890 9.426999 5.581284 48 H 3.437676 5.711752 5.399208 10.229408 6.521052 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038287 9.086709 9.048656 7.955557 6.740584 27 C 8.739244 9.657342 9.422906 8.216283 7.123879 28 C 10.121150 11.043236 10.791151 9.566192 8.494254 29 C 10.854861 11.876019 11.752676 10.586027 9.433958 30 C 10.305429 11.423965 11.461911 10.391414 9.153715 31 C 8.942453 10.082133 10.175733 9.154183 7.887194 32 H 8.052849 8.508287 8.217791 7.430281 6.913457 33 H 9.089775 10.064339 10.129070 9.234536 8.167988 34 H 5.155281 6.041795 5.873079 4.756904 3.574058 35 H 6.798171 8.069723 8.394616 7.545775 6.169708 36 H 2.924865 4.245393 5.261167 5.279941 4.283625 37 H 1.084667 2.135839 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392135 2.145336 1.083807 41 H 8.327019 9.130454 8.762344 7.500642 6.509488 42 H 11.934166 12.945729 12.796272 11.610256 10.478409 43 H 11.013345 12.183935 12.307590 11.286231 10.016517 44 H 7.009600 8.170368 8.489793 7.732940 6.498101 45 H 5.364662 6.456010 6.741582 6.029153 4.846658 46 H 6.425496 7.411171 7.280475 6.125387 4.893983 47 H 6.780656 7.934316 8.076003 7.110807 5.798547 48 H 7.825737 8.926590 8.916022 7.805448 6.523610 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533696 5.463763 6.245503 7.015928 7.070882 33 H 3.044639 3.538589 3.906617 3.883860 3.429600 34 H 3.199762 3.616800 5.002698 5.884060 5.638998 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287387 8.326640 9.605392 10.008481 9.166965 37 H 8.326564 9.166310 10.530264 11.147877 10.474728 38 H 10.060620 10.676264 12.062386 12.863770 12.365103 39 H 8.192220 8.270727 9.572520 10.686788 10.632451 40 H 5.931139 6.198631 7.549481 8.541133 8.353972 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746388 3.990346 4.917416 4.969049 4.034881 45 H 3.457243 4.471189 5.688336 6.113748 5.417503 46 H 3.347510 3.694318 4.800469 5.516772 5.290121 47 H 4.007650 4.731063 5.656819 5.990295 5.435605 48 H 2.667878 3.178215 3.938824 4.281191 3.911149 31 32 33 34 35 31 C 0.000000 32 H 6.376744 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434432 4.965704 4.924750 0.000000 35 H 2.796607 7.125237 4.720570 3.515378 0.000000 36 H 7.805696 8.861324 8.518271 5.286010 5.201887 37 H 9.093199 8.517804 9.254866 5.684293 6.805397 38 H 11.009669 9.276771 10.904629 7.065822 8.938819 39 H 9.467870 7.465702 9.520425 5.037454 8.088558 40 H 7.143731 6.519471 7.581074 2.783332 5.628348 41 H 3.371838 5.125004 4.127423 3.185701 4.516306 42 H 3.388287 7.774380 4.645871 6.937066 6.028440 43 H 2.134542 7.864188 3.942666 6.556792 4.534059 44 H 2.799585 5.165054 2.694545 3.631022 2.580160 45 H 4.099095 4.604313 3.798726 2.525938 3.094555 46 H 4.288572 7.319553 6.177000 2.624370 3.062927 47 H 4.442133 8.545722 6.759415 3.894346 2.514834 48 H 3.111816 7.776596 5.647084 3.725727 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304755 0.000000 38 H 4.709167 2.464212 0.000000 39 H 6.294352 4.960115 4.302249 0.000000 40 H 4.753624 4.298166 4.959714 2.479220 0.000000 41 H 8.257422 8.866766 10.172359 7.450359 5.536715 42 H 11.070691 12.230963 13.937819 11.672017 9.566259 43 H 9.655705 11.096933 13.091850 11.581528 9.261085 44 H 5.955830 7.009028 8.972955 8.261373 6.070433 45 H 4.829038 5.474434 7.277448 6.600945 4.538234 46 H 5.804408 6.861116 8.438393 6.353529 4.009346 47 H 5.388504 6.968956 8.867620 7.527577 5.133063 48 H 6.710700 8.105502 9.918303 8.070977 5.680778 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484652 5.966355 4.506585 0.000000 45 H 4.552389 7.169165 6.066648 1.778082 0.000000 46 H 3.522804 6.479797 6.126915 4.755444 4.377545 47 H 4.896048 6.910797 6.020257 4.915503 4.848516 48 H 3.518277 5.183757 4.622201 4.442343 4.752083 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936707005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000011 0.000003 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2418 2193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3271 2985. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000003108 -0.000001362 2 9 -0.000000924 -0.000001309 -0.000000151 3 9 0.000000968 0.000002953 0.000000933 4 8 0.000000033 0.000000830 0.000000475 5 7 -0.000001768 0.000000373 0.000000756 6 7 -0.000002370 0.000001952 0.000001128 7 7 -0.000002847 0.000001791 0.000001290 8 7 0.000000575 -0.000000795 -0.000000647 9 7 0.000001178 0.000001317 -0.000000006 10 6 -0.000002524 0.000002149 0.000002191 11 6 -0.000002790 0.000001464 0.000001444 12 6 -0.000001306 -0.000000252 0.000000273 13 6 0.000000062 0.000000137 -0.000000256 14 6 0.000000516 -0.000001234 -0.000000528 15 6 0.000002045 -0.000000737 -0.000000837 16 6 0.000000552 -0.000001481 -0.000000735 17 6 0.000000075 -0.000002705 -0.000000987 18 6 0.000000567 -0.000001446 -0.000000885 19 6 0.000001506 0.000000545 0.000000425 20 6 0.000000702 -0.000001022 -0.000000467 21 6 0.000000221 -0.000001378 -0.000000806 22 6 0.000000344 -0.000000954 -0.000000530 23 6 0.000000799 0.000000276 -0.000000334 24 6 0.000001394 0.000000787 -0.000000107 25 6 0.000000918 0.000000207 -0.000000276 26 6 -0.000000129 0.000000358 0.000000118 27 6 0.000000349 0.000001557 0.000000569 28 6 0.000000710 0.000001710 0.000000637 29 6 0.000000110 0.000001233 0.000000368 30 6 -0.000000546 0.000000102 0.000000267 31 6 -0.000000309 -0.000000487 0.000000229 32 1 -0.000002779 0.000003031 0.000002036 33 1 -0.000002556 0.000000713 0.000000963 34 1 0.000000574 0.000000570 -0.000000014 35 1 0.000000134 -0.000001735 -0.000000830 36 1 0.000000043 -0.000003372 -0.000001335 37 1 -0.000000333 -0.000002272 -0.000000917 38 1 0.000000076 -0.000001352 -0.000000532 39 1 0.000001847 0.000001600 0.000000175 40 1 0.000001483 0.000000642 -0.000000222 41 1 0.000000863 0.000002084 0.000000544 42 1 0.000000126 0.000001523 0.000000549 43 1 -0.000000811 -0.000000444 0.000000005 44 1 -0.000001863 -0.000000802 -0.000000007 45 1 -0.000001472 -0.000000592 0.000000199 46 1 0.000002216 -0.000000182 -0.000000728 47 1 0.000002233 -0.000001665 -0.000001309 48 1 0.000001977 -0.000000579 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000607 RMS 0.000000162 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 24 120 DE= -2.73D-11 DEPred=-1.68D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00218 0.00284 0.00390 0.00532 0.00708 Eigenvalues --- 0.00929 0.01002 0.01118 0.01652 0.01697 Eigenvalues --- 0.01766 0.01906 0.01996 0.02034 0.02104 Eigenvalues --- 0.02143 0.02152 0.02172 0.02192 0.02196 Eigenvalues --- 0.02206 0.02210 0.02229 0.02235 0.02252 Eigenvalues --- 0.02258 0.02269 0.02287 0.02393 0.02487 Eigenvalues --- 0.02785 0.02886 0.02956 0.03726 0.04577 Eigenvalues --- 0.04920 0.05116 0.05475 0.05610 0.05650 Eigenvalues --- 0.05734 0.06222 0.06754 0.07151 0.08208 Eigenvalues --- 0.08252 0.08649 0.09315 0.09490 0.12645 Eigenvalues --- 0.14664 0.15617 0.15836 0.15897 0.15967 Eigenvalues --- 0.15984 0.15993 0.16000 0.16010 0.16014 Eigenvalues --- 0.16043 0.16137 0.16352 0.17719 0.17987 Eigenvalues --- 0.19323 0.20464 0.22011 0.22104 0.22175 Eigenvalues --- 0.22836 0.23133 0.23474 0.23793 0.23861 Eigenvalues --- 0.24455 0.24537 0.24707 0.24988 0.25020 Eigenvalues --- 0.25301 0.25736 0.25947 0.26712 0.27617 Eigenvalues --- 0.29228 0.30208 0.30664 0.31201 0.33261 Eigenvalues --- 0.33601 0.34280 0.34333 0.34559 0.34624 Eigenvalues --- 0.34707 0.34899 0.35105 0.35406 0.35478 Eigenvalues --- 0.35506 0.35547 0.35562 0.35645 0.35657 Eigenvalues --- 0.35851 0.36049 0.36298 0.37239 0.38403 Eigenvalues --- 0.39250 0.40051 0.40817 0.42248 0.42569 Eigenvalues --- 0.43195 0.44743 0.45738 0.45860 0.46528 Eigenvalues --- 0.46684 0.47141 0.47386 0.47635 0.48115 Eigenvalues --- 0.49779 0.50123 0.50333 0.52094 0.53139 Eigenvalues --- 0.53469 0.54485 0.56287 0.59069 0.63408 Eigenvalues --- 0.65058 0.69076 1.30298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.76146979D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18374860D-03 Quartic linear search produced a step of -0.24268. Iteration 1 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.097623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947402 6.664823 2 9 0 -2.011662 10.803069 2.889783 3 9 0 2.350255 9.529767 -0.057536 4 8 0 1.107043 8.410678 4.442012 5 7 0 1.134225 11.170566 5.057549 6 7 0 2.182627 10.901264 5.861134 7 7 0 2.702009 12.555280 4.412854 8 7 0 -0.483032 7.355936 6.490649 9 7 0 3.712625 4.225098 12.039510 10 6 0 3.095526 11.755760 5.439591 11 6 0 1.462497 12.152749 4.199058 12 6 0 -0.086731 10.392891 5.137872 13 6 0 -0.044997 9.172785 4.182609 14 6 0 -1.330213 8.307878 4.366049 15 6 0 -1.303481 7.079286 3.446911 16 6 0 -1.463203 7.860777 5.798684 17 6 0 -2.194704 7.255923 8.035764 18 6 0 -0.875990 7.013156 7.769648 19 6 0 2.938051 4.698388 11.320609 20 6 0 0.107481 6.424497 8.696833 21 6 0 -0.142991 6.372123 10.074309 22 6 0 0.779594 5.803951 10.938442 23 6 0 1.975757 5.285857 10.427746 24 6 0 2.242397 5.340291 9.055410 25 6 0 1.310182 5.907552 8.199325 26 6 0 0.060989 9.664504 2.744033 27 6 0 1.175198 9.353307 1.965699 28 6 0 1.265688 9.842696 0.671717 29 6 0 0.286426 10.641199 0.103404 30 6 0 -0.830058 10.957705 0.870908 31 6 0 -0.920377 10.467518 2.162849 32 1 0 4.075887 11.808489 5.891365 33 1 0 0.775002 12.536866 3.457790 34 1 0 0.974050 7.975486 5.303723 35 1 0 -2.195498 8.928129 4.118694 36 1 0 -2.751225 7.051407 8.938311 37 1 0 -1.057080 6.792716 10.479333 38 1 0 0.584396 5.766537 12.004079 39 1 0 3.171396 4.937518 8.667989 40 1 0 1.505830 5.947212 7.134061 41 1 0 1.965568 8.736550 2.373469 42 1 0 0.399760 11.002884 -0.911416 43 1 0 -1.629380 11.578497 0.483768 44 1 0 -0.934973 11.038148 4.903626 45 1 0 -0.171329 10.052837 6.171533 46 1 0 -0.415518 6.478912 3.655520 47 1 0 -2.191317 6.465053 3.611133 48 1 0 -1.283013 7.385913 2.398736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828136 0.000000 3 F 8.713505 5.416115 0.000000 4 O 4.660595 4.226023 4.800404 0.000000 5 N 5.455250 3.838081 5.507726 2.827827 0.000000 6 N 5.987418 5.141073 6.077809 3.061666 1.348118 7 N 7.641777 5.254396 5.409423 4.441000 2.188837 8 N 2.555512 5.213988 7.458672 2.799595 4.384142 9 N 9.343843 12.639409 13.279085 9.057047 10.180150 10 C 7.260241 5.787272 5.977365 4.017313 2.082093 11 C 6.584100 3.950394 5.078066 3.766758 1.345158 12 C 4.072491 2.987894 5.803116 2.416295 1.449815 13 C 4.022185 2.863040 4.882981 1.405451 2.479357 14 C 2.842614 2.978206 5.882769 2.440606 3.840132 15 C 3.723271 3.831249 5.624571 2.928048 5.027439 16 C 1.734138 4.173679 7.184936 2.957890 4.272074 17 C 1.716966 6.252749 9.556596 5.014982 5.939357 18 C 2.539540 6.282219 8.832146 4.118088 5.355419 19 C 8.188736 11.525868 12.375376 8.028000 9.185250 20 C 3.984526 7.575255 9.555716 4.800785 6.068259 21 C 4.696681 8.645382 10.901435 6.118910 7.058628 22 C 6.071701 9.877408 11.715810 7.007556 7.969393 23 C 6.755383 10.156772 11.317781 6.807949 8.011054 24 C 6.293536 9.271134 10.030411 5.656832 7.155631 25 C 4.977567 7.949338 9.076230 4.519325 6.131968 26 C 5.240785 2.369273 3.620454 2.355726 2.961826 27 C 6.417430 3.621024 2.346354 2.650533 3.586592 28 C 7.575728 4.072241 1.343883 4.036207 4.584325 29 C 7.801784 3.615427 2.349590 4.946934 5.053963 30 C 6.868844 2.344345 3.607688 4.795049 4.629436 31 C 5.548987 1.353487 4.062822 3.679077 3.618695 32 H 8.065533 6.861386 6.599986 4.739174 3.123391 33 H 6.732106 3.330792 4.886879 4.254923 2.134255 34 H 4.165827 4.768313 5.749159 0.974487 3.208550 35 H 2.834384 2.249315 6.202156 3.358433 4.122746 36 H 2.452840 7.155880 10.634502 6.078697 6.864730 37 H 4.417748 8.636865 11.407322 6.614414 7.305008 38 H 6.771129 10.732035 12.757850 8.028045 8.818171 39 H 7.120637 9.729154 9.894333 5.846646 7.485735 40 H 4.918516 7.346155 8.078789 3.670807 5.633242 41 H 6.582532 4.511700 2.585917 2.263212 3.717506 42 H 8.834243 4.505995 2.589134 5.989907 6.016319 43 H 7.291705 2.556626 4.508636 5.761145 5.359420 44 H 4.094827 2.295667 6.138490 3.359540 2.079136 45 H 3.531272 3.836607 6.740422 2.705949 2.048109 46 H 4.207407 4.672511 5.544727 2.582341 5.136049 47 H 3.481085 4.401250 6.593745 3.918545 5.940808 48 H 4.619230 3.528315 4.881600 3.307188 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480109 6.441652 0.000000 9 N 9.224121 11.339274 7.628601 0.000000 10 C 1.319563 1.359513 5.767950 10.032478 0.000000 11 C 2.201658 1.320655 5.660908 11.374683 2.088853 12 C 2.435475 3.602589 3.348156 10.005467 3.474940 13 C 3.281370 4.363522 2.969825 10.016498 4.256131 14 C 4.615298 5.856742 2.477465 10.048946 5.712053 15 C 5.708672 6.852993 3.164493 10.350868 6.722459 16 C 4.747688 6.427120 1.301697 8.885678 6.006818 17 C 6.097422 8.073812 2.308074 7.753220 7.414525 18 C 5.302353 7.401708 1.381215 6.860057 6.610174 19 C 8.297723 10.464394 6.488058 1.157923 9.187909 20 C 5.691121 7.916473 2.466482 5.385899 6.925345 21 C 6.608514 8.853108 3.731774 4.830891 7.807186 22 C 7.330085 9.584331 4.877063 3.508248 8.427629 23 C 7.240824 9.463132 5.082480 2.596094 8.245921 24 C 6.413376 8.591893 4.250741 3.508572 7.413516 25 C 5.582602 7.776041 2.869322 4.832122 6.708585 26 C 3.968279 4.256352 4.434250 11.372224 4.565939 27 C 4.311090 4.309564 5.216741 11.585281 4.639759 28 C 5.375071 4.839136 6.565208 12.914008 5.453508 29 C 6.067509 5.298123 7.223705 13.977690 6.132551 30 C 5.829392 5.251012 6.683910 13.809476 6.076181 31 C 4.847070 4.747942 5.348183 12.569047 5.340795 32 H 2.099620 2.152029 6.400633 9.769312 1.080735 33 H 3.229964 2.150778 6.133752 12.302888 3.150000 34 H 3.214271 4.975339 1.978819 8.181444 4.337003 35 H 5.108556 6.101502 3.321220 10.943663 6.142899 36 H 6.973759 8.972744 3.350894 7.706284 8.279884 37 H 6.978799 9.172789 4.068949 5.637101 8.202131 38 H 8.164285 10.401827 5.836395 3.487565 9.234126 39 H 6.665010 8.738237 4.893302 3.488212 7.544318 40 H 5.159556 7.245852 2.520725 5.647924 6.256005 41 H 4.110585 4.391371 4.985269 10.809151 4.448994 42 H 7.004026 6.004843 8.298802 14.987994 6.940409 43 H 6.626168 5.928975 7.431470 14.701859 6.849550 44 H 3.264198 3.971169 4.035043 10.905900 4.128819 45 H 2.521366 4.196575 2.733545 9.136783 3.756065 46 H 5.583214 6.871301 2.968448 9.613144 6.584487 47 H 6.623734 7.853550 3.464610 10.531452 7.699711 48 H 6.029639 6.830770 4.169486 11.308920 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339609 1.550137 0.000000 14 C 4.755013 2.547398 1.559967 0.000000 15 C 5.827211 3.914052 2.551034 1.534590 0.000000 16 C 5.435030 2.956848 2.518804 1.506661 2.483360 17 C 7.216254 4.762551 4.810655 3.914174 4.677932 18 C 6.680797 4.355661 4.268653 3.669756 4.344328 19 C 10.414473 8.933247 8.936993 8.922579 9.254966 20 C 7.408030 5.334048 5.287207 4.936575 5.475513 21 C 8.397130 6.366958 6.524220 6.143360 6.765296 22 C 9.284012 7.446844 7.594094 7.342839 7.879639 23 C 9.285159 7.636649 7.628459 7.536990 7.918450 24 C 8.402499 6.804463 6.607903 6.600018 6.859492 25 C 7.418073 5.607327 5.350912 5.237104 5.548841 26 C 3.205103 2.506558 1.523982 2.531169 3.006521 27 C 3.592674 3.568737 2.536958 3.623767 3.675461 28 C 4.221044 4.698754 3.806972 4.768905 4.683883 29 C 4.521317 5.054381 4.348102 5.121333 5.137516 30 C 4.214324 4.367898 3.843127 4.414493 4.679963 31 C 3.558685 3.090517 2.553831 3.112250 3.643583 32 H 3.132447 4.460836 5.181550 6.618669 7.568244 33 H 1.081515 2.856902 3.537627 4.810531 5.839982 34 H 4.348378 2.645110 1.931030 2.509850 3.072145 35 H 4.877044 2.762454 2.165317 1.092984 2.159909 36 H 8.138775 5.719124 5.868613 4.950109 5.679104 37 H 8.632501 6.514142 6.807185 6.304170 7.042570 38 H 10.122901 8.306525 8.554184 8.274276 8.860730 39 H 8.657438 7.268989 6.957105 7.080290 7.202177 40 H 6.864751 5.126897 4.639014 4.612784 4.771677 41 H 3.905928 3.820644 2.739646 3.875088 3.819095 42 H 5.344956 6.099398 5.431037 6.173127 6.106608 43 H 4.867530 5.044414 4.688192 5.085131 5.397159 44 H 2.736167 1.091211 2.188949 2.810618 4.234431 45 H 3.312049 1.091443 2.178593 2.765441 4.188954 46 H 6.001233 4.198178 2.769849 2.164864 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092018 48 H 5.788066 4.239796 2.812081 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737144 6.608810 5.702139 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715933 3.024284 2.501934 3.721219 1.401043 22 C 5.973088 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195718 4.263978 1.438171 2.789806 24 C 5.539909 4.939352 3.765103 2.455015 2.421146 25 C 4.155698 3.758867 2.487234 3.722157 1.400441 26 C 3.861021 6.236331 5.758853 10.319760 6.777583 27 C 4.886776 7.252651 6.585553 10.596710 7.417959 28 C 6.136826 8.537850 7.935597 11.944019 8.799318 29 C 6.574813 8.974320 8.560678 12.968184 9.573903 30 C 5.854469 8.179279 7.946961 12.750449 9.092527 31 C 4.506557 6.813910 6.585650 11.490644 7.752126 32 H 6.802539 8.040187 7.144526 9.018032 7.253018 33 H 5.688160 7.593771 7.199255 11.311254 8.078008 34 H 2.489648 4.245329 3.229476 7.127383 3.830105 35 H 2.120817 4.259074 4.328706 9.803654 5.703616 36 H 3.488745 1.079877 2.209919 6.601507 2.936584 37 H 4.818108 2.734918 2.724661 4.588576 2.160809 38 H 6.861883 5.068451 4.649429 2.673531 3.405619 39 H 6.185294 5.879604 4.636445 2.673579 3.405806 40 H 3.776257 4.027374 2.685754 4.597609 2.150682 41 H 4.924992 7.180648 6.337452 9.864269 6.984483 42 H 7.639955 10.041065 9.638794 13.993286 10.647324 43 H 6.488250 8.719913 8.630990 13.624774 9.850626 44 H 3.343029 5.069757 4.941470 9.816850 6.063077 45 H 2.571592 3.923281 3.505735 8.053034 4.429416 46 H 2.756872 4.791219 4.174147 8.553963 5.068661 47 H 2.695102 4.494758 4.395879 9.426959 5.581260 48 H 3.437675 5.711756 5.399196 10.229369 6.521029 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038304 9.086726 9.048664 7.955554 6.740577 27 C 8.739259 9.657357 9.422912 8.216278 7.123871 28 C 10.121165 11.043250 10.791157 9.566186 8.494246 29 C 10.854877 11.876035 11.752683 10.586022 9.433950 30 C 10.305446 11.423983 11.461920 10.391410 9.153708 31 C 8.942471 10.082152 10.175742 9.154180 7.887187 32 H 8.052951 8.508408 8.217908 7.430374 6.913527 33 H 9.089835 10.064408 10.129128 9.234571 8.168009 34 H 5.155293 6.041807 5.873085 4.756902 3.574052 35 H 6.798184 8.069735 8.394620 7.545772 6.169702 36 H 2.924859 4.245391 5.261173 5.279952 4.283635 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327033 9.130467 8.762349 7.500637 6.509482 42 H 11.934182 12.945745 12.796279 11.610250 10.478401 43 H 11.013363 12.183954 12.307600 11.286227 10.016509 44 H 7.009636 8.170407 8.489823 7.732953 6.498104 45 H 5.364711 6.456059 6.741619 6.029172 4.846669 46 H 6.425459 7.411128 7.280427 6.125340 4.893941 47 H 6.780629 7.934282 8.075966 7.110772 5.798518 48 H 7.825717 8.926563 8.915987 7.805409 6.523576 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533694 5.463768 6.245501 7.015915 7.070864 33 H 3.044622 3.538579 3.906600 3.883834 3.429566 34 H 3.199762 3.616802 5.002699 5.884060 5.638997 35 H 2.742932 4.022158 4.969697 5.021664 4.065921 36 H 7.287380 8.326636 9.605387 10.008472 9.166954 37 H 8.326591 9.166333 10.530287 11.147902 10.474755 38 H 10.060644 10.676285 12.062407 12.863794 12.365129 39 H 8.192209 8.270713 9.572505 10.686774 10.632439 40 H 5.931119 6.198610 7.549460 8.541112 8.353951 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746393 3.990353 4.917424 4.969055 4.034884 45 H 3.457243 4.471187 5.688334 6.113746 5.417502 46 H 3.347516 3.694323 4.800476 5.516782 5.290132 47 H 4.007647 4.731056 5.656811 5.990289 5.435603 48 H 2.667874 3.178202 3.938813 4.281188 3.911154 31 32 33 34 35 31 C 0.000000 32 H 6.376731 0.000000 33 H 2.972101 4.165173 0.000000 34 H 4.434430 4.965745 4.924762 0.000000 35 H 2.796602 7.125245 4.720556 3.515375 0.000000 36 H 7.805684 8.861330 8.518254 5.286003 5.201887 37 H 9.093226 8.517909 9.254937 5.684310 6.805418 38 H 11.009695 9.276905 10.904713 7.065838 8.938836 39 H 9.467859 7.465788 9.520451 5.037446 8.088548 40 H 7.143710 6.519513 7.581070 2.783311 5.628333 41 H 3.371838 5.125022 4.127421 3.185705 4.516302 42 H 3.388287 7.774365 4.645844 6.937067 6.028431 43 H 2.134543 7.864164 3.942629 6.556790 4.534052 44 H 2.799587 5.165052 2.694552 3.631025 2.580160 45 H 4.099095 4.604307 3.798729 2.525940 3.094572 46 H 4.288581 7.319570 6.176993 2.624349 3.062927 47 H 4.442132 8.545736 6.759399 3.894331 2.514831 48 H 3.111822 7.776596 5.647064 3.725705 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304733 0.000000 38 H 4.709160 2.464212 0.000000 39 H 6.294365 4.960114 4.302248 0.000000 40 H 4.753638 4.298165 4.959714 2.479219 0.000000 41 H 8.257421 8.866788 10.172378 7.450346 5.536696 42 H 11.070682 12.230988 13.937842 11.672003 9.566238 43 H 9.655692 11.096961 13.091877 11.581517 9.261064 44 H 5.955801 7.009074 8.973004 8.261379 6.070418 45 H 4.829028 5.474494 7.277506 6.600954 4.538224 46 H 5.804409 6.861086 8.438350 6.353479 4.009306 47 H 5.388519 6.968933 8.867585 7.527539 5.133038 48 H 6.710707 8.105490 9.918277 8.070932 5.680740 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484661 5.966361 4.506586 0.000000 45 H 4.552387 7.169163 6.066648 1.778082 0.000000 46 H 3.522805 6.479807 6.126927 4.755442 4.377543 47 H 4.896039 6.910791 6.020257 4.915499 4.848525 48 H 3.518258 5.183754 4.622211 4.442344 4.752086 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359064 0.0722497 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931822029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000077 0.000009 -0.000002 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3118 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2833 2386. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000074 -0.000003030 -0.000001266 2 9 -0.000001206 -0.000001250 -0.000000242 3 9 0.000000815 0.000002970 0.000001073 4 8 0.000000362 0.000001030 0.000000293 5 7 -0.000002336 0.000000311 0.000000914 6 7 -0.000002116 0.000001860 0.000001487 7 7 -0.000003254 0.000002293 0.000001990 8 7 0.000000898 -0.000000878 -0.000000501 9 7 0.000001278 0.000001243 0.000000165 10 6 -0.000002298 0.000001854 0.000001367 11 6 -0.000002363 0.000001294 0.000001029 12 6 -0.000001029 -0.000000166 0.000000182 13 6 0.000000065 -0.000000183 0.000000237 14 6 0.000000652 -0.000001062 -0.000000476 15 6 0.000001706 -0.000001000 -0.000000974 16 6 0.000000047 -0.000001523 -0.000000787 17 6 0.000000179 -0.000002787 -0.000001176 18 6 0.000000346 -0.000001360 -0.000000794 19 6 0.000001019 0.000000865 -0.000000162 20 6 0.000000503 -0.000000927 -0.000000398 21 6 0.000000281 -0.000001324 -0.000000632 22 6 0.000000416 -0.000000997 -0.000000565 23 6 0.000001001 0.000000154 -0.000000035 24 6 0.000001298 0.000000803 -0.000000135 25 6 0.000001360 -0.000000112 -0.000000307 26 6 -0.000000074 0.000000274 0.000000120 27 6 0.000000555 0.000001431 0.000000472 28 6 0.000000748 0.000001876 0.000000258 29 6 0.000000001 0.000001176 0.000000629 30 6 -0.000000380 0.000000083 0.000000117 31 6 -0.000000394 -0.000000117 -0.000000260 32 1 -0.000002805 0.000002935 0.000002038 33 1 -0.000002634 0.000000863 0.000001070 34 1 0.000000544 0.000000598 -0.000000038 35 1 0.000000184 -0.000001699 -0.000000652 36 1 0.000000112 -0.000003319 -0.000001344 37 1 -0.000000318 -0.000002231 -0.000000884 38 1 0.000000036 -0.000001302 -0.000000540 39 1 0.000001850 0.000001588 0.000000152 40 1 0.000001514 0.000000634 -0.000000215 41 1 0.000000881 0.000002028 0.000000667 42 1 0.000000158 0.000001494 0.000000619 43 1 -0.000000804 -0.000000478 0.000000078 44 1 -0.000001768 -0.000000781 0.000000099 45 1 -0.000001696 -0.000000742 0.000000202 46 1 0.000002288 -0.000000172 -0.000000720 47 1 0.000002327 -0.000001603 -0.000001301 48 1 0.000001977 -0.000000611 -0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000083 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 86 121 DE= 4.27D-11 DEPred=-1.10D-11 R=-3.89D+00 Trust test=-3.89D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00220 0.00270 0.00386 0.00408 0.00676 Eigenvalues --- 0.00837 0.00975 0.01039 0.01423 0.01652 Eigenvalues --- 0.01762 0.01805 0.01907 0.02000 0.02104 Eigenvalues --- 0.02144 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02208 0.02210 0.02229 0.02235 0.02246 Eigenvalues --- 0.02257 0.02268 0.02287 0.02398 0.02483 Eigenvalues --- 0.02525 0.02877 0.02927 0.03724 0.04568 Eigenvalues --- 0.04844 0.05118 0.05347 0.05541 0.05611 Eigenvalues --- 0.05664 0.06047 0.06751 0.06917 0.08098 Eigenvalues --- 0.08267 0.08823 0.09137 0.09527 0.12651 Eigenvalues --- 0.14610 0.15676 0.15832 0.15885 0.15965 Eigenvalues --- 0.15986 0.15992 0.15998 0.16008 0.16012 Eigenvalues --- 0.16052 0.16100 0.16340 0.17695 0.17988 Eigenvalues --- 0.19458 0.20439 0.21997 0.22064 0.22215 Eigenvalues --- 0.22817 0.22970 0.23279 0.23643 0.23802 Eigenvalues --- 0.24449 0.24540 0.24702 0.24991 0.25021 Eigenvalues --- 0.25300 0.25528 0.25860 0.26554 0.27824 Eigenvalues --- 0.29248 0.30298 0.30654 0.31089 0.33130 Eigenvalues --- 0.33564 0.34280 0.34436 0.34561 0.34615 Eigenvalues --- 0.34718 0.34981 0.35101 0.35405 0.35478 Eigenvalues --- 0.35505 0.35547 0.35562 0.35639 0.35660 Eigenvalues --- 0.35847 0.36059 0.36320 0.37453 0.38377 Eigenvalues --- 0.39234 0.39686 0.40477 0.42026 0.42553 Eigenvalues --- 0.43263 0.44760 0.45721 0.45843 0.46532 Eigenvalues --- 0.46771 0.47140 0.47395 0.47613 0.48084 Eigenvalues --- 0.49764 0.50119 0.50131 0.52094 0.53445 Eigenvalues --- 0.54061 0.54986 0.56217 0.58355 0.61044 Eigenvalues --- 0.64991 0.68924 1.30136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.53460377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20356511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.831560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947349 6.664802 2 9 0 -2.011669 10.803075 2.889779 3 9 0 2.350249 9.529775 -0.057539 4 8 0 1.107030 8.410669 4.442001 5 7 0 1.134231 11.170536 5.057575 6 7 0 2.182615 10.901212 5.861178 7 7 0 2.702052 12.555223 4.412914 8 7 0 -0.483037 7.355940 6.490639 9 7 0 3.712658 4.225179 12.039516 10 6 0 3.095538 11.755691 5.439653 11 6 0 1.462536 12.152718 4.199095 12 6 0 -0.086739 10.392881 5.137871 13 6 0 -0.045008 9.172780 4.182603 14 6 0 -1.330227 8.307878 4.366040 15 6 0 -1.303508 7.079295 3.446889 16 6 0 -1.463215 7.860762 5.798671 17 6 0 -2.194715 7.255880 8.035743 18 6 0 -0.875994 7.013145 7.769634 19 6 0 2.938078 4.698453 11.320611 20 6 0 0.107485 6.424505 8.696823 21 6 0 -0.142979 6.372152 10.074301 22 6 0 0.779613 5.803999 10.938438 23 6 0 1.975776 5.285902 10.427743 24 6 0 2.242409 5.340316 9.055406 25 6 0 1.310186 5.907559 8.199316 26 6 0 0.060980 9.664506 2.744028 27 6 0 1.175190 9.353310 1.965694 28 6 0 1.265682 9.842703 0.671715 29 6 0 0.286424 10.641211 0.103404 30 6 0 -0.830061 10.957718 0.870908 31 6 0 -0.920383 10.467525 2.162846 32 1 0 4.075892 11.808399 5.891443 33 1 0 0.775060 12.536853 3.457818 34 1 0 0.974041 7.975481 5.303714 35 1 0 -2.195510 8.928136 4.118695 36 1 0 -2.751234 7.051346 8.938288 37 1 0 -1.057067 6.792750 10.479323 38 1 0 0.584422 5.766601 12.004077 39 1 0 3.171408 4.937542 8.667987 40 1 0 1.505828 5.947204 7.134051 41 1 0 1.965557 8.736548 2.373463 42 1 0 0.399759 11.002900 -0.911415 43 1 0 -1.629380 11.578513 0.483769 44 1 0 -0.934964 11.038155 4.903610 45 1 0 -0.171365 10.052824 6.171528 46 1 0 -0.415546 6.478915 3.655486 47 1 0 -2.191345 6.465064 3.611111 48 1 0 -1.283047 7.385932 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828160 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455269 3.838106 5.507738 2.827815 0.000000 6 N 5.987416 5.141095 6.077840 3.061658 1.348118 7 N 7.641798 5.254439 5.409441 4.440977 2.188837 8 N 2.555512 5.213986 7.458666 2.799586 4.384105 9 N 9.343842 12.639396 13.279067 9.057033 10.180067 10 C 7.260244 5.787305 5.977397 4.017293 2.082093 11 C 6.584132 3.950436 5.078070 3.766739 1.345158 12 C 4.072519 2.987898 5.803115 2.416296 1.449815 13 C 4.022196 2.863042 4.882980 1.405451 2.479357 14 C 2.842614 2.978207 5.882770 2.440607 3.840129 15 C 3.723254 3.831240 5.624572 2.928054 5.027439 16 C 1.734138 4.173686 7.184936 2.957889 4.272067 17 C 1.716966 6.252763 9.556595 5.014982 5.939352 18 C 2.539540 6.282223 8.832141 4.118083 5.355388 19 C 8.188735 11.525855 12.375359 8.027986 9.185170 20 C 3.984526 7.575252 9.555707 4.800775 6.068208 21 C 4.696682 8.645371 10.901419 6.118895 7.058562 22 C 6.071701 9.877395 11.715793 7.007540 7.969318 23 C 6.755382 10.156762 11.317766 6.807936 8.010982 24 C 6.293535 9.271131 10.030401 5.656824 7.155570 25 C 4.977566 7.949339 9.076224 4.519320 6.131919 26 C 5.240797 2.369274 3.620454 2.355725 2.961839 27 C 6.417437 3.621025 2.346354 2.650530 3.586602 28 C 7.575736 4.072242 1.343883 4.036205 4.584341 29 C 7.801796 3.615427 2.349590 4.946932 5.053985 30 C 6.868860 2.344345 3.607687 4.795048 4.629462 31 C 5.549004 1.353488 4.062822 3.679078 3.618718 32 H 8.065526 6.861418 6.600027 4.739155 3.123391 33 H 6.732152 3.330842 4.886867 4.254905 2.134255 34 H 4.165833 4.768316 5.749157 0.974487 3.208523 35 H 2.834386 2.249317 6.202163 3.358433 4.122745 36 H 2.452841 7.155899 10.634502 6.078697 6.864729 37 H 4.417748 8.636848 11.407303 6.614396 7.304941 38 H 6.771129 10.732017 12.757829 8.028027 8.818090 39 H 7.120636 9.729154 9.894326 5.846641 7.485678 40 H 4.918515 7.346163 8.078789 3.670808 5.633209 41 H 6.582534 4.511701 2.585917 2.263209 3.717506 42 H 8.834255 4.505995 2.589134 5.989905 6.016343 43 H 7.291724 2.556625 4.508636 5.761144 5.359449 44 H 4.094884 2.295664 6.138471 3.359540 2.079134 45 H 3.531281 3.836597 6.740430 2.705963 2.048110 46 H 4.207391 4.672502 5.544720 2.582347 5.136046 47 H 3.481056 4.401244 6.593749 3.918550 5.940807 48 H 4.619214 3.528300 4.881608 3.307199 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480052 6.441605 0.000000 9 N 9.224007 11.339136 7.628601 0.000000 10 C 1.319563 1.359513 5.767892 10.032329 0.000000 11 C 2.201658 1.320655 5.660875 11.374582 2.088853 12 C 2.435475 3.602588 3.348141 10.005432 3.474940 13 C 3.281370 4.363519 2.969816 10.016481 4.256128 14 C 4.615287 5.856741 2.477466 10.048948 5.712045 15 C 5.708668 6.852993 3.164509 10.350900 6.722455 16 C 4.747664 6.427109 1.301697 8.885678 6.006795 17 C 6.097392 8.073801 2.308073 7.753218 7.414496 18 C 5.302297 7.401663 1.381215 6.860056 6.610115 19 C 8.297611 10.464264 6.488058 1.157923 9.187768 20 C 5.691041 7.916398 2.466482 5.385899 6.925255 21 C 6.608417 8.853015 3.731771 4.830890 7.807076 22 C 7.329977 9.584220 4.877061 3.508247 8.427502 23 C 7.240718 9.463016 5.082481 2.596094 8.245792 24 C 6.413286 8.591792 4.250744 3.508572 7.413403 25 C 5.582526 7.775961 2.869327 4.832122 6.708493 26 C 3.968299 4.256370 4.434244 11.372208 4.565959 27 C 4.311113 4.309576 5.216735 11.585264 4.639780 28 C 5.375103 4.839162 6.565202 12.913991 5.453542 29 C 6.067545 5.298167 7.223700 13.977672 6.132596 30 C 5.829426 5.251062 6.683907 13.809460 6.076226 31 C 4.847096 4.747981 5.348179 12.569032 5.340829 32 H 2.099620 2.152030 6.400567 9.769132 1.080735 33 H 3.229965 2.150778 6.133732 12.302802 3.150000 34 H 3.214236 4.975298 1.978812 8.181431 4.336959 35 H 5.108546 6.101511 3.321217 10.943658 6.142896 36 H 6.973732 8.972737 3.350893 7.706279 8.279858 37 H 6.978701 9.172698 4.068943 5.637101 8.202023 38 H 8.164169 10.401707 5.836392 3.487564 9.233990 39 H 6.664926 8.738135 4.893307 3.488212 7.544206 40 H 5.159500 7.245789 2.520734 5.647925 6.255932 41 H 4.110600 4.391362 4.985261 10.809134 4.448999 42 H 7.004065 6.004892 8.298798 14.987975 6.940459 43 H 6.626203 5.929034 7.431468 14.701842 6.849600 44 H 3.264198 3.971167 4.035047 10.905878 4.128819 45 H 2.521368 4.196576 2.733525 9.136759 3.756068 46 H 5.583209 6.871290 2.968471 9.613186 6.584475 47 H 6.623725 7.853551 3.464629 10.531492 7.699703 48 H 6.029646 6.830781 4.169501 11.308953 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339609 1.550137 0.000000 14 C 4.755017 2.547396 1.559967 0.000000 15 C 5.827215 3.914052 2.551035 1.534591 0.000000 16 C 5.435029 2.956851 2.518805 1.506662 2.483360 17 C 7.216257 4.762563 4.810659 3.914175 4.677929 18 C 6.680770 4.355654 4.268649 3.669757 4.344338 19 C 10.414378 8.933214 8.936978 8.922580 9.254997 20 C 7.407978 5.334030 5.287197 4.936577 5.475533 21 C 8.397062 6.366928 6.524203 6.143357 6.765314 22 C 9.283930 7.446811 7.594076 7.342837 7.879662 23 C 9.285076 7.636619 7.628445 7.536992 7.918478 24 C 8.402427 6.804442 6.607894 6.600023 6.859522 25 C 7.418018 5.607314 5.350907 5.237110 5.548868 26 C 3.205117 2.506558 1.523983 2.531170 3.006520 27 C 3.592678 3.568736 2.536958 3.623769 3.675463 28 C 4.221058 4.698754 3.806972 4.768907 4.683883 29 C 4.521347 5.054382 4.348103 5.121335 5.137512 30 C 4.214363 4.367899 3.843128 4.414495 4.679957 31 C 3.558720 3.090519 2.553833 3.112252 3.643578 32 H 3.132448 4.460836 5.181547 6.618658 7.568238 33 H 1.081515 2.856902 3.537627 4.810543 5.839992 34 H 4.348346 2.645105 1.931030 2.509855 3.072162 35 H 4.877057 2.762447 2.165316 1.092984 2.159909 36 H 8.138784 5.719140 5.868619 4.950110 5.679098 37 H 8.632434 6.514107 6.807165 6.304162 7.042583 38 H 10.122812 8.306487 8.554163 8.274273 8.860752 39 H 8.657366 7.268973 6.957100 7.080299 7.202211 40 H 6.864710 5.126895 4.639017 4.612795 4.771705 41 H 3.905916 3.820642 2.739645 3.875089 3.819100 42 H 5.344987 6.099398 5.431038 6.173130 6.106604 43 H 4.867577 5.044415 4.688193 5.085133 5.397151 44 H 2.736164 1.091211 2.188949 2.810627 4.234434 45 H 3.312050 1.091443 2.178593 2.765428 4.188948 46 H 6.001228 4.198179 2.769848 2.164863 1.091992 47 H 6.785719 4.710426 3.502156 2.169655 1.092017 48 H 5.788077 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939348 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722156 1.400442 26 C 3.861023 6.236336 5.758850 10.319745 6.777575 27 C 4.886776 7.252652 6.585548 10.596694 7.417950 28 C 6.136827 8.537852 7.935593 11.944003 8.799310 29 C 6.574815 8.974326 8.560676 12.968168 9.573896 30 C 5.854474 8.179288 7.946962 12.750434 9.092522 31 C 4.506562 6.813920 6.585650 11.490630 7.752121 32 H 6.802510 8.040147 7.144455 9.017861 7.252911 33 H 5.688171 7.593789 7.199242 11.311175 8.077971 34 H 2.489650 4.245329 3.229471 7.127370 3.830095 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068454 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776263 4.027368 2.685753 4.597608 2.150682 41 H 4.924990 7.180645 6.337444 9.864252 6.984472 42 H 7.639958 10.041071 9.638792 13.993269 10.647317 43 H 6.488256 8.719924 8.630991 13.624758 9.850622 44 H 3.343053 5.069797 4.941486 9.816831 6.063079 45 H 2.571582 3.923282 3.505724 8.053011 4.429399 46 H 2.756874 4.791218 4.174163 8.554004 5.068688 47 H 2.695100 4.494749 4.395891 9.426997 5.581283 48 H 3.437675 5.711753 5.399205 10.229400 6.521047 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038289 9.086710 9.048651 7.955548 6.740574 27 C 8.739243 9.657340 9.422898 8.216270 7.123866 28 C 10.121150 11.043233 10.791143 9.566178 8.494241 29 C 10.854863 11.876019 11.752669 10.586015 9.433947 30 C 10.305433 11.423967 11.461907 10.391404 9.153706 31 C 8.942458 10.082136 10.175730 9.154174 7.887186 32 H 8.052822 8.508256 8.217753 7.430237 6.913416 33 H 9.089784 10.064344 10.129060 9.234514 8.167968 34 H 5.155278 6.041792 5.873073 4.756894 3.574047 35 H 6.798175 8.069726 8.394616 7.545773 6.169705 36 H 2.924864 4.245393 5.261169 5.279945 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130449 8.762334 7.500627 6.509474 42 H 11.934167 12.945728 12.796265 11.610243 10.478397 43 H 11.013350 12.183939 12.307588 11.286222 10.016509 44 H 7.009627 8.170392 8.489810 7.732948 6.498107 45 H 5.364680 6.456029 6.741597 6.029162 4.846663 46 H 6.425487 7.411161 7.280465 6.125379 4.893975 47 H 6.780653 7.934312 8.076001 7.110807 5.798548 48 H 7.825733 8.926584 8.916015 7.805440 6.523603 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533716 5.463794 6.245542 7.015967 7.070913 33 H 3.044631 3.538571 3.906600 3.883853 3.429604 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287387 8.326638 9.605390 10.008480 9.166966 37 H 8.326572 9.166314 10.530269 11.147884 10.474738 38 H 10.060624 10.676264 12.062386 12.863773 12.365109 39 H 8.192205 8.270708 9.572500 10.686770 10.632437 40 H 5.931123 6.198612 7.549462 8.541115 8.353957 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347509 3.694317 4.800467 5.516770 5.290120 47 H 4.007647 4.731059 5.656813 5.990289 5.435600 48 H 2.667873 3.178209 3.938817 4.281185 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376766 0.000000 33 H 2.972136 4.165174 0.000000 34 H 4.434431 4.965699 4.924737 0.000000 35 H 2.796607 7.125239 4.720580 3.515377 0.000000 36 H 7.805697 8.861290 8.518279 5.286003 5.201888 37 H 9.093208 8.517784 9.254887 5.684292 6.805403 38 H 11.009675 9.276744 10.904641 7.065821 8.938824 39 H 9.467857 7.465651 9.520392 5.037442 8.088554 40 H 7.143716 6.519425 7.581041 2.783314 5.628342 41 H 3.371838 5.125033 4.127399 3.185702 4.516306 42 H 3.388287 7.774423 4.645864 6.937067 6.028439 43 H 2.134542 7.864217 3.942678 6.556791 4.534059 44 H 2.799574 5.165052 2.694548 3.631026 2.580163 45 H 4.099089 4.604311 3.798728 2.525947 3.094545 46 H 4.288571 7.319557 6.176991 2.624370 3.062927 47 H 4.442130 8.545724 6.759414 3.894346 2.514833 48 H 3.111813 7.776604 5.647077 3.725724 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866768 10.172357 7.450339 5.536695 42 H 11.070690 12.230970 13.937822 11.671998 9.566241 43 H 9.655707 11.096944 13.091858 11.581514 9.261070 44 H 5.955847 7.009062 8.972985 8.261374 6.070429 45 H 4.829033 5.474454 7.277469 6.600950 4.538231 46 H 5.804405 6.861107 8.438383 6.353521 4.009340 47 H 5.388507 6.968952 8.867615 7.527578 5.133066 48 H 6.710701 8.105500 9.918297 8.070968 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966342 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522803 6.479795 6.126915 4.755447 4.377547 47 H 4.896044 6.910791 6.020253 4.915507 4.848513 48 H 3.518271 5.183751 4.622198 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939286754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000062 -0.000009 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2863 2408. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000236 -0.000002923 -0.000001201 2 9 -0.000000943 -0.000001338 -0.000000323 3 9 0.000001091 0.000002916 0.000000861 4 8 0.000000324 0.000000991 0.000000212 5 7 -0.000002071 0.000001012 0.000000987 6 7 -0.000001912 0.000001183 0.000001004 7 7 -0.000003162 0.000002404 0.000001745 8 7 0.000000670 -0.000001048 -0.000000782 9 7 0.000001253 0.000001135 0.000000123 10 6 -0.000002713 0.000002245 0.000001804 11 6 -0.000002301 0.000000936 0.000000966 12 6 -0.000001551 -0.000000189 0.000000345 13 6 0.000000014 -0.000000029 -0.000000151 14 6 0.000000485 -0.000001374 -0.000000595 15 6 0.000001880 -0.000000767 -0.000000906 16 6 0.000000379 -0.000001358 -0.000000686 17 6 -0.000000036 -0.000002556 -0.000001044 18 6 0.000000440 -0.000001459 -0.000000774 19 6 0.000001059 0.000000921 -0.000000058 20 6 0.000000664 -0.000000981 -0.000000514 21 6 0.000000170 -0.000001407 -0.000000553 22 6 0.000000435 -0.000000988 -0.000000507 23 6 0.000000965 0.000000147 -0.000000140 24 6 0.000001401 0.000000754 -0.000000032 25 6 0.000001278 0.000000142 -0.000000315 26 6 0.000000049 0.000000508 0.000000099 27 6 0.000000347 0.000001557 0.000000584 28 6 0.000000601 0.000001742 0.000000730 29 6 0.000000089 0.000001247 0.000000393 30 6 -0.000000566 0.000000101 0.000000261 31 6 -0.000000363 -0.000000433 0.000000132 32 1 -0.000002816 0.000002975 0.000002017 33 1 -0.000002535 0.000000743 0.000001144 34 1 0.000000506 0.000000512 0.000000115 35 1 0.000000152 -0.000001780 -0.000000743 36 1 0.000000030 -0.000003348 -0.000001332 37 1 -0.000000326 -0.000002288 -0.000000884 38 1 -0.000000006 -0.000001347 -0.000000581 39 1 0.000001830 0.000001597 0.000000118 40 1 0.000001531 0.000000631 -0.000000234 41 1 0.000000852 0.000002073 0.000000564 42 1 0.000000129 0.000001525 0.000000533 43 1 -0.000000835 -0.000000445 0.000000001 44 1 -0.000001828 -0.000000927 0.000000248 45 1 -0.000001433 -0.000000555 0.000000192 46 1 0.000002260 -0.000000186 -0.000000725 47 1 0.000002313 -0.000001636 -0.000001324 48 1 0.000001963 -0.000000633 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003348 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000087 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 24 122 DE= 5.46D-12 DEPred=-2.83D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00241 0.00257 0.00355 0.00435 0.00647 Eigenvalues --- 0.00775 0.00974 0.01032 0.01426 0.01652 Eigenvalues --- 0.01747 0.01815 0.01928 0.01999 0.02104 Eigenvalues --- 0.02148 0.02155 0.02174 0.02192 0.02196 Eigenvalues --- 0.02209 0.02210 0.02228 0.02234 0.02251 Eigenvalues --- 0.02259 0.02269 0.02287 0.02393 0.02482 Eigenvalues --- 0.02512 0.02880 0.03176 0.03747 0.04568 Eigenvalues --- 0.04846 0.05122 0.05334 0.05543 0.05601 Eigenvalues --- 0.05662 0.06042 0.06773 0.06925 0.07908 Eigenvalues --- 0.08259 0.08683 0.09000 0.09454 0.12542 Eigenvalues --- 0.14535 0.15608 0.15847 0.15880 0.15965 Eigenvalues --- 0.15978 0.15993 0.15998 0.16008 0.16016 Eigenvalues --- 0.16033 0.16101 0.16352 0.17695 0.17982 Eigenvalues --- 0.19177 0.20144 0.21978 0.22055 0.22174 Eigenvalues --- 0.22818 0.22956 0.23285 0.23645 0.23814 Eigenvalues --- 0.24453 0.24558 0.24727 0.24984 0.25010 Eigenvalues --- 0.25262 0.25502 0.25871 0.26564 0.27718 Eigenvalues --- 0.29288 0.30223 0.30654 0.31097 0.33129 Eigenvalues --- 0.33525 0.34247 0.34311 0.34555 0.34588 Eigenvalues --- 0.34725 0.34880 0.35093 0.35404 0.35478 Eigenvalues --- 0.35505 0.35548 0.35560 0.35634 0.35641 Eigenvalues --- 0.35847 0.36059 0.36301 0.37011 0.38500 Eigenvalues --- 0.39043 0.39726 0.40399 0.42028 0.42551 Eigenvalues --- 0.43229 0.44706 0.45723 0.45850 0.46516 Eigenvalues --- 0.46733 0.47159 0.47391 0.47608 0.48085 Eigenvalues --- 0.49818 0.49909 0.50179 0.52112 0.53146 Eigenvalues --- 0.53473 0.54464 0.56145 0.58363 0.61083 Eigenvalues --- 0.65028 0.68883 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.61696456D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.40883521D-03 Quartic linear search produced a step of -0.56165. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 -0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 -0.00000 0.00000 0.00000 2.11151 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 0.00000 2.00627 A10 2.12424 0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 0.00000 -0.00000 0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 -0.00000 0.00000 -0.00000 1.93810 A28 1.92737 0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 0.00000 1.91762 A34 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 -0.00000 0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 -0.00000 0.00000 2.24748 A45 1.99395 0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 0.00000 2.09820 A53 2.07962 0.00000 -0.00000 0.00000 -0.00000 2.07962 A54 2.08637 0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 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A76 2.09757 0.00000 0.00000 -0.00000 0.00000 2.09757 A77 2.12324 0.00000 -0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 -0.00000 0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 -0.00000 0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 -0.00000 0.00000 2.08061 A81 2.07853 -0.00000 -0.00000 0.00000 -0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D2 3.12096 -0.00000 -0.00000 0.00000 -0.00000 3.12095 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23656 -0.00000 0.00001 0.00000 0.00001 1.23657 D6 -0.88328 -0.00000 0.00001 0.00000 0.00001 -0.88327 D7 -2.98145 0.00000 0.00001 0.00000 0.00001 -2.98144 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 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 0.000154 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.065801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947394 6.664821 2 9 0 -2.011669 10.803064 2.889772 3 9 0 2.350257 9.529768 -0.057536 4 8 0 1.107042 8.410684 4.442011 5 7 0 1.134223 11.170563 5.057558 6 7 0 2.182616 10.901255 5.861154 7 7 0 2.702019 12.555269 4.412880 8 7 0 -0.483030 7.355940 6.490647 9 7 0 3.712627 4.225098 12.039506 10 6 0 3.095523 11.755747 5.439619 11 6 0 1.462508 12.152744 4.199071 12 6 0 -0.086738 10.392894 5.137869 13 6 0 -0.045000 9.172788 4.182607 14 6 0 -1.330216 8.307880 4.366048 15 6 0 -1.303487 7.079290 3.446906 16 6 0 -1.463204 7.860776 5.798682 17 6 0 -2.194701 7.255919 8.035762 18 6 0 -0.875987 7.013159 7.769646 19 6 0 2.938055 4.698390 11.320606 20 6 0 0.107486 6.424502 8.696831 21 6 0 -0.142981 6.372137 10.074308 22 6 0 0.779603 5.803964 10.938440 23 6 0 1.975762 5.285861 10.427743 24 6 0 2.242399 5.340288 9.055407 25 6 0 1.310183 5.907549 8.199321 26 6 0 0.060986 9.664505 2.744030 27 6 0 1.175198 9.353310 1.965698 28 6 0 1.265688 9.842695 0.671715 29 6 0 0.286425 10.641193 0.103398 30 6 0 -0.830062 10.957698 0.870899 31 6 0 -0.920382 10.467515 2.162842 32 1 0 4.075880 11.808470 5.891403 33 1 0 0.775021 12.536866 3.457797 34 1 0 0.974050 7.975493 5.303722 35 1 0 -2.195501 8.928132 4.118696 36 1 0 -2.751220 7.051398 8.938310 37 1 0 -1.057067 6.792738 10.479332 38 1 0 0.584408 5.766556 12.004079 39 1 0 3.171394 4.937509 8.667985 40 1 0 1.505827 5.947204 7.134057 41 1 0 1.965569 8.736556 2.373472 42 1 0 0.399759 11.002875 -0.911423 43 1 0 -1.629385 11.578487 0.483756 44 1 0 -0.934973 11.038156 4.903613 45 1 0 -0.171350 10.052840 6.171528 46 1 0 -0.415522 6.478917 3.655511 47 1 0 -2.191321 6.465056 3.611131 48 1 0 -1.283024 7.385919 2.398732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828144 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660596 4.226025 4.800402 0.000000 5 N 5.455249 3.838097 5.507734 2.827820 0.000000 6 N 5.987407 5.141088 6.077826 3.061662 1.348118 7 N 7.641776 5.254421 5.409437 4.440990 2.188837 8 N 2.555512 5.213991 7.458668 2.799593 4.384130 9 N 9.343841 12.639417 13.279082 9.057049 10.180140 10 C 7.260231 5.787292 5.977384 4.017303 2.082093 11 C 6.584105 3.950418 5.078071 3.766748 1.345158 12 C 4.072495 2.987899 5.803116 2.416295 1.449815 13 C 4.022187 2.863042 4.882981 1.405451 2.479357 14 C 2.842614 2.978206 5.882770 2.440607 3.840130 15 C 3.723268 3.831242 5.624572 2.928053 5.027439 16 C 1.734138 4.173683 7.184936 2.957890 4.272070 17 C 1.716966 6.252756 9.556595 5.014981 5.939349 18 C 2.539539 6.282224 8.832143 4.118086 5.355406 19 C 8.188734 11.525874 12.375372 8.028001 9.185238 20 C 3.984525 7.575260 9.555712 4.800783 6.068244 21 C 4.696681 8.645384 10.901428 6.118905 7.058606 22 C 6.071700 9.877412 11.715804 7.007553 7.969373 23 C 6.755382 10.156778 11.317776 6.807950 8.011041 24 C 6.293535 9.271142 10.030409 5.656835 7.155624 25 C 4.977566 7.949345 9.076228 4.519329 6.131961 26 C 5.240789 2.369273 3.620454 2.355725 2.961834 27 C 6.417432 3.621024 2.346354 2.650531 3.586598 28 C 7.575731 4.072242 1.343883 4.036206 4.584336 29 C 7.801789 3.615427 2.349590 4.946933 5.053978 30 C 6.868850 2.344345 3.607688 4.795049 4.629453 31 C 5.548993 1.353488 4.062822 3.679078 3.618710 32 H 8.065519 6.861406 6.600010 4.739166 3.123391 33 H 6.732119 3.330820 4.886877 4.254914 2.134255 34 H 4.165828 4.768316 5.749157 0.974487 3.208539 35 H 2.834384 2.249315 6.202160 3.358433 4.122744 36 H 2.452841 7.155889 10.634502 6.078696 6.864722 37 H 4.417747 8.636863 11.407313 6.614406 7.304980 38 H 6.771128 10.732038 12.757842 8.028040 8.818148 39 H 7.120636 9.729164 9.894333 5.846653 7.485734 40 H 4.918515 7.346163 8.078789 3.670814 5.633242 41 H 6.582532 4.511701 2.585917 2.263210 3.717505 42 H 8.834247 4.505995 2.589134 5.989905 6.016336 43 H 7.291712 2.556625 4.508636 5.761144 5.359439 44 H 4.094845 2.295670 6.138482 3.359540 2.079134 45 H 3.531263 3.836605 6.740426 2.705955 2.048110 46 H 4.207406 4.672504 5.544722 2.582345 5.136048 47 H 3.481079 4.401244 6.593748 3.918549 5.940807 48 H 4.619227 3.528303 4.881606 3.307196 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480088 6.441636 0.000000 9 N 9.224102 11.339247 7.628602 0.000000 10 C 1.319563 1.359513 5.767928 10.032447 0.000000 11 C 2.201658 1.320655 5.660897 11.374667 2.088853 12 C 2.435475 3.602588 3.348155 10.005473 3.474940 13 C 3.281371 4.363521 2.969824 10.016500 4.256130 14 C 4.615293 5.856742 2.477465 10.048948 5.712049 15 C 5.708671 6.852995 3.164497 10.350874 6.722458 16 C 4.747675 6.427114 1.301697 8.885678 6.006806 17 C 6.097402 8.073801 2.308074 7.753217 7.414505 18 C 5.302329 7.401689 1.381215 6.860056 6.610148 19 C 8.297701 10.464365 6.488058 1.157923 9.187877 20 C 5.691094 7.916447 2.466482 5.385899 6.925313 21 C 6.608478 8.853074 3.731773 4.830890 7.807144 22 C 7.330052 9.584296 4.877063 3.508247 8.427588 23 C 7.240799 9.463103 5.082481 2.596094 8.245887 24 C 6.413360 8.591872 4.250743 3.508571 7.413491 25 C 5.582586 7.776022 2.869324 4.832122 6.708562 26 C 3.968290 4.256364 4.434249 11.372226 4.565951 27 C 4.311102 4.309574 5.216739 11.585281 4.639772 28 C 5.375089 4.839155 6.565206 12.914007 5.453529 29 C 6.067530 5.298152 7.223703 13.977690 6.132579 30 C 5.829413 5.251044 6.683910 13.809479 6.076208 31 C 4.847086 4.747966 5.348184 12.569051 5.340815 32 H 2.099620 2.152030 6.400607 9.769272 1.080735 33 H 3.229965 2.150778 6.133747 12.302876 3.150000 34 H 3.214257 4.975322 1.978817 8.181446 4.336985 35 H 5.108550 6.101506 3.321218 10.943662 6.142897 36 H 6.973738 8.972732 3.350894 7.706278 8.279863 37 H 6.978755 9.172749 4.068947 5.637101 8.202083 38 H 8.164248 10.401789 5.836395 3.487564 9.234080 39 H 6.665002 8.738221 4.893305 3.488211 7.544300 40 H 5.159549 7.245840 2.520728 5.647924 6.255991 41 H 4.110591 4.391368 4.985265 10.809149 4.448997 42 H 7.004050 6.004876 8.298800 14.987994 6.940440 43 H 6.626190 5.929012 7.431471 14.701863 6.849581 44 H 3.264198 3.971166 4.035051 10.905913 4.128818 45 H 2.521368 4.196575 2.733542 9.136795 3.756067 46 H 5.583212 6.871298 2.968454 9.613152 6.584483 47 H 6.623730 7.853552 3.464613 10.531454 7.699708 48 H 6.029645 6.830779 4.169491 11.308928 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339609 1.550137 0.000000 14 C 4.755015 2.547396 1.559967 0.000000 15 C 5.827213 3.914052 2.551035 1.534591 0.000000 16 C 5.435028 2.956849 2.518805 1.506661 2.483360 17 C 7.216251 4.762553 4.810656 3.914174 4.677933 18 C 6.680786 4.355660 4.268652 3.669756 4.344331 19 C 10.414456 8.933251 8.936995 8.922580 9.254972 20 C 7.408015 5.334048 5.287206 4.936576 5.475518 21 C 8.397108 6.366952 6.524216 6.143359 6.765301 22 C 9.283989 7.446842 7.594092 7.342838 7.879645 23 C 9.285142 7.636652 7.628460 7.536991 7.918456 24 C 8.402487 6.804470 6.607907 6.600020 6.859498 25 C 7.418063 5.607334 5.350916 5.237106 5.548847 26 C 3.205111 2.506559 1.523983 2.531169 3.006520 27 C 3.592677 3.568737 2.536958 3.623769 3.675463 28 C 4.221055 4.698755 3.806972 4.768906 4.683883 29 C 4.521337 5.054384 4.348103 5.121334 5.137512 30 C 4.214349 4.367901 3.843128 4.414493 4.679957 31 C 3.558706 3.090520 2.553833 3.112251 3.643578 32 H 3.132447 4.460836 5.181550 6.618664 7.568243 33 H 1.081515 2.856901 3.537627 4.810536 5.839987 34 H 4.348364 2.645110 1.931030 2.509852 3.072152 35 H 4.877049 2.762449 2.165316 1.092984 2.159909 36 H 8.138772 5.719127 5.868614 4.950109 5.679104 37 H 8.632473 6.514130 6.807178 6.304167 7.042574 38 H 10.122876 8.306521 8.554180 8.274276 8.860735 39 H 8.657430 7.269001 6.957111 7.080294 7.202184 40 H 6.864747 5.126908 4.639021 4.612787 4.771682 41 H 3.905921 3.820642 2.739645 3.875090 3.819100 42 H 5.344978 6.099401 5.431038 6.173128 6.106604 43 H 4.867559 5.044418 4.688193 5.085131 5.397151 44 H 2.736165 1.091211 2.188949 2.810623 4.234432 45 H 3.312050 1.091443 2.178593 2.765433 4.188950 46 H 6.001231 4.198178 2.769848 2.164863 1.091992 47 H 6.785715 4.710426 3.502155 2.169655 1.092017 48 H 5.788073 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715932 3.024284 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539910 4.939349 3.765103 2.455015 2.421146 25 C 4.155700 3.758865 2.487234 3.722156 1.400442 26 C 3.861023 6.236333 5.758852 10.319762 6.777583 27 C 4.886777 7.252651 6.585551 10.596709 7.417956 28 C 6.136827 8.537850 7.935595 11.944018 8.799315 29 C 6.574814 8.974323 8.560677 12.968184 9.573901 30 C 5.854472 8.179283 7.946962 12.750451 9.092528 31 C 4.506560 6.813915 6.585652 11.490647 7.752127 32 H 6.802524 8.040161 7.144494 9.017989 7.252978 33 H 5.688164 7.593775 7.199251 11.311241 8.077999 34 H 2.489649 4.245328 3.229474 7.127384 3.830103 35 H 2.120816 4.259073 4.328704 9.803653 5.703615 36 H 3.488745 1.079877 2.209918 6.601502 2.936582 37 H 4.818106 2.734920 2.724660 4.588576 2.160809 38 H 6.861882 5.068451 4.649429 2.673531 3.405619 39 H 6.185296 5.879601 4.636445 2.673579 3.405806 40 H 3.776259 4.027371 2.685753 4.597608 2.150682 41 H 4.924991 7.180645 6.337447 9.864265 6.984478 42 H 7.639956 10.041067 9.638793 13.993285 10.647322 43 H 6.488253 8.719918 8.630992 13.624777 9.850628 44 H 3.343041 5.069773 4.941481 9.816862 6.063087 45 H 2.571585 3.923275 3.505732 8.053045 4.429418 46 H 2.756874 4.791222 4.174153 8.553972 5.068669 47 H 2.695100 4.494756 4.395881 9.426961 5.581263 48 H 3.437675 5.711756 5.399199 10.229376 6.521034 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038300 9.086724 9.048665 7.955558 6.740580 27 C 8.739253 9.657352 9.422911 8.216279 7.123872 28 C 10.121160 11.043245 10.791154 9.566186 8.494245 29 C 10.854873 11.876033 11.752682 10.586023 9.433951 30 C 10.305444 11.423983 11.461921 10.391414 9.153711 31 C 8.942470 10.082152 10.175744 9.154184 7.887192 32 H 8.052900 8.508356 8.217865 7.430340 6.913496 33 H 9.089820 10.064393 10.129116 9.234564 8.168004 34 H 5.155288 6.041804 5.873085 4.756906 3.574055 35 H 6.798181 8.069732 8.394620 7.545773 6.169704 36 H 2.924858 4.245388 5.261168 5.279947 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327025 9.130460 8.762345 7.500635 6.509480 42 H 11.934178 12.945742 12.796278 11.610251 10.478401 43 H 11.013362 12.183955 12.307603 11.286232 10.016513 44 H 7.009641 8.170415 8.489834 7.732967 6.498119 45 H 5.364706 6.456060 6.741628 6.029187 4.846682 46 H 6.425468 7.411137 7.280436 6.125348 4.893949 47 H 6.780633 7.934286 8.075969 7.110774 5.798520 48 H 7.825721 8.926568 8.915993 7.805416 6.523583 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533707 5.463783 6.245526 7.015946 7.070894 33 H 3.044628 3.538577 3.906604 3.883850 3.429592 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742934 4.022162 4.969701 5.021668 4.065925 36 H 7.287382 8.326636 9.605388 10.008476 9.166959 37 H 8.326584 9.166324 10.530279 11.147896 10.474751 38 H 10.060641 10.676279 12.062401 12.863790 12.365127 39 H 8.192215 8.270716 9.572507 10.686777 10.632445 40 H 5.931124 6.198613 7.549462 8.541115 8.353956 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746388 3.990346 4.917417 4.969049 4.034880 45 H 3.457243 4.471190 5.688337 6.113748 5.417503 46 H 3.347512 3.694319 4.800470 5.516773 5.290122 47 H 4.007647 4.731058 5.656812 5.990287 5.435599 48 H 2.667874 3.178207 3.938816 4.281184 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376752 0.000000 33 H 2.972122 4.165173 0.000000 34 H 4.434431 4.965726 4.924751 0.000000 35 H 2.796604 7.125241 4.720566 3.515375 0.000000 36 H 7.805690 8.861302 8.518260 5.286002 5.201887 37 H 9.093222 8.517852 9.254918 5.684302 6.805412 38 H 11.009694 9.276849 10.904695 7.065834 8.938832 39 H 9.467866 7.465763 9.520446 5.037453 8.088551 40 H 7.143716 6.519494 7.581069 2.783320 5.628336 41 H 3.371838 5.125028 4.127410 3.185702 4.516305 42 H 3.388287 7.774400 4.645862 6.937066 6.028435 43 H 2.134542 7.864196 3.942661 6.556791 4.534055 44 H 2.799584 5.165052 2.694549 3.631027 2.580160 45 H 4.099094 4.604310 3.798729 2.525946 3.094556 46 H 4.288573 7.319566 6.176992 2.624357 3.062927 47 H 4.442129 8.545731 6.759406 3.894337 2.514833 48 H 3.111814 7.776603 5.647072 3.725714 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304736 0.000000 38 H 4.709158 2.464212 0.000000 39 H 6.294360 4.960115 4.302248 0.000000 40 H 4.753633 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866777 10.172370 7.450347 5.536698 42 H 11.070686 12.230982 13.937838 11.672005 9.566240 43 H 9.655699 11.096958 13.091877 11.581523 9.261069 44 H 5.955818 7.009075 8.973010 8.261395 6.070435 45 H 4.829023 5.474480 7.277503 6.600973 4.538242 46 H 5.804411 6.861093 8.438359 6.353487 4.009312 47 H 5.388518 6.968938 8.867590 7.527542 5.133038 48 H 6.710707 8.105493 9.918282 8.070941 5.680747 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484653 5.966355 4.506583 0.000000 45 H 4.552391 7.169166 6.066647 1.778082 0.000000 46 H 3.522805 6.479797 6.126916 4.755444 4.377544 47 H 4.896044 6.910789 6.020251 4.915502 4.848517 48 H 3.518269 5.183750 4.622199 4.442342 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359061 0.0722498 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929493412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000037 0.000004 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000048 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3070 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2596 2479. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000055 -0.000003075 -0.000001293 2 9 -0.000000995 -0.000001291 -0.000000233 3 9 0.000001018 0.000002902 0.000000920 4 8 0.000000360 0.000000837 0.000000241 5 7 -0.000001891 0.000000527 0.000000961 6 7 -0.000002352 0.000001768 0.000001169 7 7 -0.000002669 0.000002122 0.000001500 8 7 0.000000664 -0.000000754 -0.000000331 9 7 0.000001309 0.000001341 0.000000137 10 6 -0.000002615 0.000002077 0.000001793 11 6 -0.000002718 0.000001156 0.000001385 12 6 -0.000001304 -0.000000162 0.000000263 13 6 -0.000000033 0.000000002 0.000000030 14 6 0.000000547 -0.000001177 -0.000000673 15 6 0.000001886 -0.000000853 -0.000000878 16 6 0.000000517 -0.000001535 -0.000000708 17 6 0.000000187 -0.000002770 -0.000001165 18 6 0.000000531 -0.000001479 -0.000000904 19 6 0.000001234 0.000000618 0.000000122 20 6 0.000000570 -0.000000979 -0.000000549 21 6 0.000000182 -0.000001439 -0.000000757 22 6 0.000000353 -0.000000848 -0.000000436 23 6 0.000000917 0.000000255 -0.000000218 24 6 0.000001384 0.000000735 -0.000000191 25 6 0.000001098 0.000000163 -0.000000259 26 6 -0.000000065 0.000000364 0.000000245 27 6 0.000000507 0.000001465 0.000000455 28 6 0.000000537 0.000001869 0.000000591 29 6 0.000000076 0.000001208 0.000000512 30 6 -0.000000408 0.000000118 0.000000140 31 6 -0.000000453 -0.000000267 0.000000006 32 1 -0.000002784 0.000002974 0.000002017 33 1 -0.000002604 0.000000815 0.000000998 34 1 0.000000500 0.000000562 0.000000058 35 1 0.000000084 -0.000001705 -0.000000764 36 1 0.000000023 -0.000003336 -0.000001399 37 1 -0.000000270 -0.000002275 -0.000000862 38 1 0.000000060 -0.000001278 -0.000000536 39 1 0.000001853 0.000001571 0.000000145 40 1 0.000001514 0.000000553 -0.000000189 41 1 0.000000867 0.000002018 0.000000589 42 1 0.000000129 0.000001524 0.000000602 43 1 -0.000000793 -0.000000443 0.000000046 44 1 -0.000001865 -0.000000870 0.000000112 45 1 -0.000001518 -0.000000579 0.000000137 46 1 0.000002260 -0.000000187 -0.000000725 47 1 0.000002273 -0.000001648 -0.000001311 48 1 0.000001950 -0.000000594 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000099 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 24 123 DE= -1.18D-11 DEPred=-3.07D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.86921117D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319088D-03 Quartic linear search produced a step of -0.33564. Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.114396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947388 6.664818 2 9 0 -2.011671 10.803068 2.889775 3 9 0 2.350252 9.529772 -0.057537 4 8 0 1.107037 8.410684 4.442010 5 7 0 1.134224 11.170555 5.057563 6 7 0 2.182606 10.901252 5.861176 7 7 0 2.702038 12.555242 4.412885 8 7 0 -0.483033 7.355938 6.490643 9 7 0 3.712640 4.225125 12.039506 10 6 0 3.095524 11.755732 5.439642 11 6 0 1.462527 12.152722 4.199066 12 6 0 -0.086741 10.392893 5.137869 13 6 0 -0.045004 9.172788 4.182606 14 6 0 -1.330219 8.307878 4.366045 15 6 0 -1.303487 7.079289 3.446903 16 6 0 -1.463208 7.860773 5.798679 17 6 0 -2.194705 7.255912 8.035758 18 6 0 -0.875990 7.013155 7.769643 19 6 0 2.938064 4.698410 11.320604 20 6 0 0.107484 6.424501 8.696827 21 6 0 -0.142981 6.372140 10.074305 22 6 0 0.779607 5.803973 10.938438 23 6 0 1.975767 5.285873 10.427740 24 6 0 2.242401 5.340295 9.055404 25 6 0 1.310182 5.907551 8.199318 26 6 0 0.060982 9.664507 2.744030 27 6 0 1.175193 9.353311 1.965697 28 6 0 1.265683 9.842699 0.671715 29 6 0 0.286422 10.641201 0.103401 30 6 0 -0.830065 10.957706 0.870903 31 6 0 -0.920385 10.467519 2.162844 32 1 0 4.075875 11.808456 5.891437 33 1 0 0.775052 12.536836 3.457777 34 1 0 0.974044 7.975489 5.303719 35 1 0 -2.195505 8.928129 4.118693 36 1 0 -2.751224 7.051390 8.938305 37 1 0 -1.057067 6.792740 10.479329 38 1 0 0.584414 5.766568 12.004077 39 1 0 3.171397 4.937519 8.667982 40 1 0 1.505825 5.947203 7.134053 41 1 0 1.965563 8.736555 2.373468 42 1 0 0.399756 11.002886 -0.911420 43 1 0 -1.629386 11.578497 0.483761 44 1 0 -0.934973 11.038159 4.903611 45 1 0 -0.171357 10.052839 6.171528 46 1 0 -0.415521 6.478917 3.655509 47 1 0 -2.191320 6.465053 3.611126 48 1 0 -1.283023 7.385919 2.398729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828145 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660595 4.226024 4.800403 0.000000 5 N 5.455250 3.838100 5.507735 2.827814 0.000000 6 N 5.987400 5.141092 6.077848 3.061668 1.348118 7 N 7.641778 5.254430 5.409427 4.440972 2.188837 8 N 2.555513 5.213990 7.458668 2.799591 4.384124 9 N 9.343842 12.639408 13.279074 9.057042 10.180115 10 C 7.260227 5.787299 5.977399 4.017299 2.082093 11 C 6.584111 3.950426 5.078050 3.766728 1.345158 12 C 4.072498 2.987897 5.803116 2.416294 1.449815 13 C 4.022187 2.863041 4.882981 1.405451 2.479356 14 C 2.842614 2.978207 5.882769 2.440607 3.840130 15 C 3.723268 3.831246 5.624569 2.928051 5.027437 16 C 1.734138 4.173683 7.184935 2.957890 4.272067 17 C 1.716966 6.252756 9.556594 5.014980 5.939347 18 C 2.539539 6.282222 8.832142 4.118085 5.355400 19 C 8.188735 11.525867 12.375366 8.027994 9.185216 20 C 3.984525 7.575257 9.555710 4.800781 6.068234 21 C 4.696681 8.645380 10.901425 6.118901 7.058593 22 C 6.071701 9.877406 11.715800 7.007548 7.969356 23 C 6.755382 10.156772 11.317772 6.807944 8.011023 24 C 6.293535 9.271137 10.030405 5.656831 7.155607 25 C 4.977566 7.949342 9.076226 4.519326 6.131949 26 C 5.240789 2.369273 3.620454 2.355725 2.961835 27 C 6.417432 3.621024 2.346354 2.650532 3.586599 28 C 7.575730 4.072242 1.343883 4.036206 4.584337 29 C 7.801789 3.615427 2.349590 4.946933 5.053980 30 C 6.868850 2.344345 3.607688 4.795049 4.629456 31 C 5.548993 1.353487 4.062822 3.679077 3.618712 32 H 8.065511 6.861414 6.600036 4.739165 3.123391 33 H 6.732130 3.330827 4.886831 4.254886 2.134255 34 H 4.165826 4.768315 5.749157 0.974487 3.208535 35 H 2.834385 2.249317 6.202159 3.358433 4.122748 36 H 2.452841 7.155889 10.634501 6.078695 6.864721 37 H 4.417747 8.636859 11.407310 6.614402 7.304969 38 H 6.771128 10.732031 12.757838 8.028035 8.818130 39 H 7.120636 9.729159 9.894329 5.846648 7.485716 40 H 4.918514 7.346162 8.078788 3.670813 5.633232 41 H 6.582531 4.511700 2.585917 2.263211 3.717506 42 H 8.834247 4.505995 2.589134 5.989906 6.016338 43 H 7.291713 2.556625 4.508636 5.761144 5.359442 44 H 4.094853 2.295667 6.138479 3.359539 2.079136 45 H 3.531264 3.836600 6.740427 2.705956 2.048108 46 H 4.207406 4.672507 5.544720 2.582343 5.136043 47 H 3.481080 4.401249 6.593745 3.918547 5.940806 48 H 4.619227 3.528308 4.881602 3.307194 5.218808 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480080 6.441624 0.000000 9 N 9.224068 11.339202 7.628600 0.000000 10 C 1.319563 1.359513 5.767917 10.032401 0.000000 11 C 2.201658 1.320655 5.660889 11.374634 2.088853 12 C 2.435475 3.602588 3.348155 10.005461 3.474940 13 C 3.281377 4.363515 2.969823 10.016493 4.256131 14 C 4.615295 5.856739 2.477465 10.048945 5.712049 15 C 5.708674 6.852986 3.164496 10.350874 6.722457 16 C 4.747670 6.427109 1.301697 8.885677 6.006800 17 C 6.097390 8.073797 2.308074 7.753218 7.414494 18 C 5.302316 7.401678 1.381215 6.860056 6.610133 19 C 8.297670 10.464325 6.488057 1.157923 9.187835 20 C 5.691076 7.916429 2.466482 5.385899 6.925291 21 C 6.608454 8.853054 3.731773 4.830890 7.807117 22 C 7.330024 9.584269 4.877062 3.508247 8.427554 23 C 7.240772 9.463069 5.082480 2.596094 8.245851 24 C 6.413338 8.591839 4.250742 3.508571 7.413460 25 C 5.582570 7.775997 2.869324 4.832122 6.708538 26 C 3.968303 4.256360 4.434248 11.372219 4.565960 27 C 4.311121 4.309565 5.216738 11.585273 4.639783 28 C 5.375108 4.839148 6.565205 12.914000 5.453543 29 C 6.067546 5.298152 7.223703 13.977682 6.132594 30 C 5.829425 5.251049 6.683909 13.809471 6.076221 31 C 4.847096 4.747970 5.348183 12.569043 5.340826 32 H 2.099620 2.152030 6.400594 9.769217 1.080735 33 H 3.229964 2.150778 6.133740 12.302847 3.150000 34 H 3.214261 4.975308 1.978814 8.181440 4.336979 35 H 5.108554 6.101511 3.321219 10.943661 6.142901 36 H 6.973725 8.972730 3.350894 7.706280 8.279852 37 H 6.978731 9.172734 4.068946 5.637101 8.202058 38 H 8.164216 10.401760 5.836394 3.487564 9.234044 39 H 6.664982 8.738184 4.893304 3.488212 7.544267 40 H 5.159540 7.245817 2.520727 5.647925 6.255972 41 H 4.110612 4.391354 4.985264 10.809142 4.449007 42 H 7.004066 6.004876 8.298800 14.987986 6.940456 43 H 6.626200 5.929021 7.431471 14.701855 6.849594 44 H 3.264195 3.971171 4.035055 10.905903 4.128818 45 H 2.521361 4.196575 2.733542 9.136785 3.756063 46 H 5.583214 6.871282 2.968453 9.613153 6.584478 47 H 6.623731 7.853545 3.464612 10.531458 7.699706 48 H 6.029651 6.830771 4.169489 11.308927 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755011 2.547398 1.559967 0.000000 15 C 5.827204 3.914053 2.551034 1.534591 0.000000 16 C 5.435026 2.956850 2.518804 1.506661 2.483360 17 C 7.216252 4.762554 4.810656 3.914174 4.677932 18 C 6.680780 4.355660 4.268651 3.669756 4.344330 19 C 10.414427 8.933241 8.936989 8.922578 9.254972 20 C 7.408003 5.334046 5.287204 4.936575 5.475517 21 C 8.397095 6.366948 6.524212 6.143358 6.765300 22 C 9.283971 7.446835 7.594087 7.342837 7.879645 23 C 9.285118 7.636644 7.628455 7.536990 7.918455 24 C 8.402462 6.804464 6.607903 6.600019 6.859497 25 C 7.418044 5.607331 5.350914 5.237106 5.548845 26 C 3.205101 2.506559 1.523982 2.531169 3.006520 27 C 3.592659 3.568737 2.536958 3.623767 3.675460 28 C 4.221037 4.698755 3.806972 4.768905 4.683881 29 C 4.521327 5.054382 4.348102 5.121334 5.137513 30 C 4.214346 4.367899 3.843128 4.414494 4.679960 31 C 3.558704 3.090519 2.553832 3.112251 3.643581 32 H 3.132447 4.460836 5.181553 6.618665 7.568243 33 H 1.081515 2.856902 3.537611 4.810530 5.839971 34 H 4.348350 2.645111 1.931030 2.509850 3.072147 35 H 4.877054 2.762452 2.165317 1.092984 2.159909 36 H 8.138776 5.719128 5.868614 4.950109 5.679104 37 H 8.632466 6.514126 6.807175 6.304165 7.042574 38 H 10.122857 8.306512 8.554175 8.274274 8.860735 39 H 8.657402 7.268994 6.957107 7.080292 7.202183 40 H 6.864728 5.126907 4.639020 4.612787 4.771679 41 H 3.905899 3.820644 2.739645 3.875088 3.819094 42 H 5.344967 6.099399 5.431037 6.173128 6.106605 43 H 4.867561 5.044415 4.688193 5.085132 5.397156 44 H 2.736172 1.091211 2.188950 2.810628 4.234437 45 H 3.312052 1.091443 2.178593 2.765433 4.188950 46 H 6.001215 4.198178 2.769848 2.164864 1.091992 47 H 6.785709 4.710427 3.502155 2.169655 1.092018 48 H 5.788062 4.239796 2.812082 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367026 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501934 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195717 4.263977 1.438170 2.789806 24 C 5.539910 4.939350 3.765103 2.455015 2.421146 25 C 4.155699 3.758865 2.487233 3.722156 1.400441 26 C 3.861022 6.236333 5.758852 10.319755 6.777581 27 C 4.886776 7.252650 6.585550 10.596703 7.417954 28 C 6.136826 8.537850 7.935594 11.944011 8.799314 29 C 6.574814 8.974322 8.560677 12.968178 9.573900 30 C 5.854472 8.179283 7.946962 12.750445 9.092526 31 C 4.506559 6.813915 6.585651 11.490641 7.752125 32 H 6.802517 8.040146 7.144476 9.017939 7.252952 33 H 5.688162 7.593782 7.199249 11.311216 8.077991 34 H 2.489647 4.245327 3.229472 7.127379 3.830101 35 H 2.120816 4.259074 4.328705 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818105 2.734921 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673531 3.405619 39 H 6.185296 5.879601 4.636445 2.673579 3.405806 40 H 3.776258 4.027370 2.685753 4.597609 2.150682 41 H 4.924990 7.180645 6.337446 9.864260 6.984477 42 H 7.639956 10.041067 9.638793 13.993278 10.647321 43 H 6.488253 8.719918 8.630992 13.624770 9.850626 44 H 3.343046 5.069779 4.941485 9.816854 6.063088 45 H 2.571585 3.923276 3.505732 8.053036 4.429416 46 H 2.756874 4.791221 4.174151 8.553972 5.068668 47 H 2.695101 4.494756 4.395881 9.426965 5.581263 48 H 3.437675 5.711756 5.399198 10.229376 6.521033 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086719 9.048660 7.955554 6.740578 27 C 8.739250 9.657348 9.422906 8.216275 7.123870 28 C 10.121157 11.043241 10.791150 9.566183 8.494244 29 C 10.854870 11.876028 11.752677 10.586020 9.433950 30 C 10.305441 11.423978 11.461916 10.391410 9.153709 31 C 8.942466 10.082147 10.175739 9.154180 7.887190 32 H 8.052867 8.508314 8.217822 7.430304 6.913469 33 H 9.089814 10.064380 10.129096 9.234541 8.167986 34 H 5.155285 6.041800 5.873081 4.756901 3.574052 35 H 6.798180 8.069731 8.394619 7.545772 6.169703 36 H 2.924860 4.245391 5.261170 5.279948 4.283631 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327022 9.130456 8.762341 7.500632 6.509479 42 H 11.934175 12.945737 12.796273 11.610247 10.478400 43 H 11.013359 12.183950 12.307598 11.286228 10.016512 44 H 7.009640 8.170411 8.489829 7.732964 6.498119 45 H 5.364701 6.456053 6.741621 6.029182 4.846680 46 H 6.425467 7.411136 7.280435 6.125347 4.893947 47 H 6.780635 7.934288 8.075971 7.110775 5.798520 48 H 7.825721 8.926568 8.915993 7.805415 6.523581 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533720 5.463802 6.245548 7.015968 7.070911 33 H 3.044603 3.538537 3.906563 3.883816 3.429573 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742934 4.022160 4.969700 5.021668 4.065925 36 H 7.287382 8.326635 9.605387 10.008475 9.166959 37 H 8.326580 9.166321 10.530276 11.147893 10.474747 38 H 10.060635 10.676274 12.062396 12.863784 12.365121 39 H 8.192210 8.270712 9.572504 10.686774 10.632441 40 H 5.931123 6.198612 7.549462 8.541114 8.353955 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746387 3.990345 4.917414 4.969044 4.034875 45 H 3.457243 4.471191 5.688338 6.113747 5.417500 46 H 3.347512 3.694317 4.800469 5.516775 5.290125 47 H 4.007646 4.731055 5.656810 5.990288 5.435602 48 H 2.667873 3.178203 3.938813 4.281186 3.911149 31 32 33 34 35 31 C 0.000000 32 H 6.376765 0.000000 33 H 2.972109 4.165173 0.000000 34 H 4.434430 4.965723 4.924732 0.000000 35 H 2.796605 7.125245 4.720571 3.515374 0.000000 36 H 7.805690 8.861284 8.518271 5.286000 5.201888 37 H 9.093218 8.517820 9.254918 5.684298 6.805412 38 H 11.009688 9.276803 10.904683 7.065829 8.938831 39 H 9.467862 7.465726 9.520417 5.037449 8.088550 40 H 7.143715 6.519474 7.581049 2.783318 5.628336 41 H 3.371838 5.125046 4.127369 3.185703 4.516303 42 H 3.388287 7.774423 4.645829 6.937066 6.028435 43 H 2.134543 7.864213 3.942652 6.556791 4.534056 44 H 2.799580 5.165051 2.694560 3.631030 2.580168 45 H 4.099092 4.604304 3.798734 2.525949 3.094557 46 H 4.288576 7.319563 6.176969 2.624351 3.062927 47 H 4.442132 8.545730 6.759396 3.894331 2.514832 48 H 3.111817 7.776608 5.647052 3.725709 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304739 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294360 4.960115 4.302248 0.000000 40 H 4.753632 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866775 10.172365 7.450343 5.536697 42 H 11.070686 12.230978 13.937833 11.672001 9.566240 43 H 9.655699 11.096954 13.091871 11.581519 9.261069 44 H 5.955825 7.009074 8.973005 8.261391 6.070436 45 H 4.829024 5.474476 7.277495 6.600969 4.538242 46 H 5.804410 6.861093 8.438359 6.353486 4.009309 47 H 5.388517 6.968940 8.867593 7.527542 5.133036 48 H 6.710706 8.105493 9.918282 8.070939 5.680745 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484653 5.966350 4.506578 0.000000 45 H 4.552394 7.169164 6.066644 1.778082 0.000000 46 H 3.522800 6.479800 6.126921 4.755447 4.377544 47 H 4.896039 6.910790 6.020256 4.915509 4.848517 48 H 3.518262 5.183752 4.622205 4.442345 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936725406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000004 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000085 -0.000003006 -0.000001274 2 9 -0.000001025 -0.000001316 -0.000000276 3 9 0.000001026 0.000002912 0.000000915 4 8 0.000000566 0.000000765 0.000000199 5 7 -0.000002034 0.000000687 0.000000769 6 7 -0.000002013 0.000001500 0.000001394 7 7 -0.000003009 0.000002131 0.000001807 8 7 0.000000626 -0.000000747 -0.000000505 9 7 0.000001244 0.000001226 0.000000130 10 6 -0.000002527 0.000002182 0.000001492 11 6 -0.000002587 0.000001337 0.000001301 12 6 -0.000001346 -0.000000402 0.000000191 13 6 -0.000000247 -0.000000044 0.000000163 14 6 0.000000675 -0.000001017 -0.000000594 15 6 0.000001710 -0.000000904 -0.000000873 16 6 0.000000314 -0.000001646 -0.000000803 17 6 0.000000136 -0.000002622 -0.000001149 18 6 0.000000427 -0.000001583 -0.000000735 19 6 0.000001177 0.000000792 0.000000006 20 6 0.000000599 -0.000000900 -0.000000530 21 6 0.000000222 -0.000001415 -0.000000634 22 6 0.000000312 -0.000000892 -0.000000500 23 6 0.000000972 0.000000172 -0.000000166 24 6 0.000001323 0.000000773 -0.000000152 25 6 0.000001311 0.000000084 -0.000000276 26 6 -0.000000042 0.000000339 0.000000095 27 6 0.000000572 0.000001442 0.000000468 28 6 0.000000510 0.000001894 0.000000603 29 6 0.000000086 0.000001188 0.000000441 30 6 -0.000000390 0.000000103 0.000000163 31 6 -0.000000519 -0.000000207 -0.000000017 32 1 -0.000002820 0.000002935 0.000002024 33 1 -0.000002571 0.000000883 0.000001081 34 1 0.000000512 0.000000641 0.000000075 35 1 0.000000160 -0.000001685 -0.000000716 36 1 0.000000055 -0.000003314 -0.000001372 37 1 -0.000000279 -0.000002291 -0.000000854 38 1 0.000000035 -0.000001313 -0.000000531 39 1 0.000001862 0.000001561 0.000000134 40 1 0.000001546 0.000000567 -0.000000190 41 1 0.000000862 0.000002046 0.000000628 42 1 0.000000133 0.000001505 0.000000613 43 1 -0.000000830 -0.000000464 0.000000061 44 1 -0.000001846 -0.000000880 0.000000112 45 1 -0.000001559 -0.000000572 0.000000186 46 1 0.000002295 -0.000000192 -0.000000730 47 1 0.000002320 -0.000001620 -0.000001331 48 1 0.000001970 -0.000000633 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000045 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 2.41D-11 DEPred=-2.11D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.17892553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 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0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.116057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947358 6.664807 2 9 0 -2.011669 10.803074 2.889777 3 9 0 2.350247 9.529767 -0.057541 4 8 0 1.107033 8.410673 4.442003 5 7 0 1.134233 11.170543 5.057570 6 7 0 2.182617 10.901222 5.861173 7 7 0 2.702050 12.555231 4.412905 8 7 0 -0.483034 7.355945 6.490642 9 7 0 3.712649 4.225157 12.039514 10 6 0 3.095538 11.755701 5.439645 11 6 0 1.462534 12.152723 4.199088 12 6 0 -0.086737 10.392886 5.137869 13 6 0 -0.045006 9.172783 4.182603 14 6 0 -1.330225 8.307881 4.366043 15 6 0 -1.303507 7.079296 3.446895 16 6 0 -1.463212 7.860768 5.798675 17 6 0 -2.194712 7.255887 8.035748 18 6 0 -0.875992 7.013149 7.769638 19 6 0 2.938072 4.698437 11.320610 20 6 0 0.107486 6.424506 8.696825 21 6 0 -0.142986 6.372137 10.074302 22 6 0 0.779604 5.803978 10.938437 23 6 0 1.975773 5.285893 10.427744 24 6 0 2.242414 5.340324 9.055409 25 6 0 1.310193 5.907572 8.199320 26 6 0 0.060981 9.664505 2.744028 27 6 0 1.175190 9.353307 1.965694 28 6 0 1.265681 9.842697 0.671712 29 6 0 0.286421 10.641203 0.103400 30 6 0 -0.830063 10.957711 0.870904 31 6 0 -0.920384 10.467523 2.162844 32 1 0 4.075893 11.808412 5.891435 33 1 0 0.775057 12.536855 3.457811 34 1 0 0.974043 7.975486 5.303716 35 1 0 -2.195508 8.928139 4.118698 36 1 0 -2.751232 7.051354 8.938292 37 1 0 -1.057079 6.792724 10.479323 38 1 0 0.584406 5.766566 12.004075 39 1 0 3.171417 4.937560 8.667990 40 1 0 1.505840 5.947230 7.134057 41 1 0 1.965558 8.736548 2.373464 42 1 0 0.399756 11.002889 -0.911420 43 1 0 -1.629383 11.578505 0.483765 44 1 0 -0.934963 11.038158 4.903610 45 1 0 -0.171360 10.052831 6.171527 46 1 0 -0.415543 6.478918 3.655492 47 1 0 -2.191343 6.465065 3.611120 48 1 0 -1.283047 7.385931 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828159 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455269 3.838106 5.507740 2.827816 0.000000 6 N 5.987417 5.141095 6.077842 3.061660 1.348118 7 N 7.641797 5.254438 5.409445 4.440979 2.188837 8 N 2.555512 5.213987 7.458666 2.799587 4.384109 9 N 9.343842 12.639402 13.279072 9.057039 10.180086 10 C 7.260244 5.787304 5.977399 4.017296 2.082093 11 C 6.584131 3.950435 5.078073 3.766740 1.345158 12 C 4.072518 2.987898 5.803116 2.416296 1.449815 13 C 4.022196 2.863042 4.882981 1.405451 2.479357 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723254 3.831239 5.624571 2.928055 5.027439 16 C 1.734138 4.173686 7.184935 2.957890 4.272068 17 C 1.716966 6.252764 9.556595 5.014983 5.939356 18 C 2.539539 6.282224 8.832142 4.118084 5.355393 19 C 8.188735 11.525861 12.375364 8.027991 9.185187 20 C 3.984525 7.575255 9.555708 4.800778 6.068217 21 C 4.696681 8.645379 10.901426 6.118903 7.058583 22 C 6.071701 9.877404 11.715800 7.007548 7.969340 23 C 6.755382 10.156767 11.317769 6.807941 8.010996 24 C 6.293535 9.271131 10.030400 5.656823 7.155573 25 C 4.977567 7.949337 9.076220 4.519317 6.131918 26 C 5.240796 2.369273 3.620454 2.355725 2.961840 27 C 6.417437 3.621024 2.346354 2.650531 3.586603 28 C 7.575735 4.072242 1.343883 4.036205 4.584343 29 C 7.801795 3.615427 2.349590 4.946933 5.053987 30 C 6.868859 2.344345 3.607688 4.795049 4.629463 31 C 5.549003 1.353488 4.062822 3.679078 3.618718 32 H 8.065528 6.861418 6.600030 4.739158 3.123391 33 H 6.732151 3.330841 4.886871 4.254906 2.134255 34 H 4.165832 4.768315 5.749158 0.974487 3.208525 35 H 2.834386 2.249316 6.202163 3.358433 4.122745 36 H 2.452841 7.155899 10.634503 6.078698 6.864733 37 H 4.417747 8.636861 11.407313 6.614407 7.304968 38 H 6.771128 10.732029 12.757840 8.028037 8.818119 39 H 7.120637 9.729151 9.894321 5.846637 7.485675 40 H 4.918516 7.346156 8.078779 3.670797 5.633195 41 H 6.582534 4.511701 2.585917 2.263209 3.717507 42 H 8.834254 4.505995 2.589134 5.989905 6.016345 43 H 7.291723 2.556625 4.508636 5.761144 5.359449 44 H 4.094881 2.295666 6.138474 3.359540 2.079135 45 H 3.531281 3.836598 6.740429 2.705961 2.048109 46 H 4.207392 4.672501 5.544718 2.582347 5.136046 47 H 3.481056 4.401243 6.593748 3.918550 5.940807 48 H 4.619214 3.528298 4.881607 3.307200 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480058 6.441610 0.000000 9 N 9.224030 11.339162 7.628602 0.000000 10 C 1.319563 1.359513 5.767897 10.032357 0.000000 11 C 2.201658 1.320655 5.660878 11.374603 2.088853 12 C 2.435475 3.602588 3.348143 10.005444 3.474940 13 C 3.281371 4.363520 2.969818 10.016487 4.256129 14 C 4.615289 5.856742 2.477466 10.048949 5.712046 15 C 5.708670 6.852994 3.164508 10.350895 6.722456 16 C 4.747666 6.427111 1.301697 8.885678 6.006797 17 C 6.097397 8.073804 2.308074 7.753218 7.414501 18 C 5.302305 7.401670 1.381215 6.860056 6.610123 19 C 8.297633 10.464288 6.488058 1.157923 9.187793 20 C 5.691052 7.916409 2.466482 5.385899 6.925267 21 C 6.608441 8.853039 3.731773 4.830890 7.807103 22 C 7.330004 9.584247 4.877062 3.508247 8.427532 23 C 7.240737 9.463036 5.082481 2.596094 8.245813 24 C 6.413291 8.591798 4.250743 3.508571 7.413409 25 C 5.582526 7.775962 2.869325 4.832122 6.708494 26 C 3.968300 4.256371 4.434245 11.372214 4.565960 27 C 4.311114 4.309578 5.216735 11.585270 4.639782 28 C 5.375104 4.839165 6.565203 12.913997 5.453544 29 C 6.067546 5.298170 7.223701 13.977679 6.132598 30 C 5.829427 5.251063 6.683907 13.809466 6.076227 31 C 4.847096 4.747982 5.348180 12.569038 5.340829 32 H 2.099620 2.152030 6.400573 9.769164 1.080735 33 H 3.229965 2.150778 6.133735 12.302821 3.150000 34 H 3.214240 4.975301 1.978813 8.181436 4.336963 35 H 5.108547 6.101510 3.321217 10.943660 6.142897 36 H 6.973737 8.972741 3.350893 7.706278 8.279863 37 H 6.978732 9.172730 4.068946 5.637101 8.202057 38 H 8.164204 10.401743 5.836394 3.487564 9.234028 39 H 6.664924 8.738133 4.893306 3.488212 7.544205 40 H 5.159486 7.245776 2.520730 5.647924 6.255918 41 H 4.110601 4.391365 4.985261 10.809140 4.449001 42 H 7.004066 6.004895 8.298798 14.987982 6.940461 43 H 6.626204 5.929035 7.431468 14.701849 6.849601 44 H 3.264198 3.971167 4.035048 10.905889 4.128819 45 H 2.521367 4.196575 2.733527 9.136770 3.756067 46 H 5.583210 6.871292 2.968469 9.613180 6.584477 47 H 6.623726 7.853552 3.464626 10.531483 7.699704 48 H 6.029648 6.830783 4.169500 11.308949 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339609 1.550138 0.000000 14 C 4.755017 2.547396 1.559966 0.000000 15 C 5.827216 3.914052 2.551035 1.534591 0.000000 16 C 5.435029 2.956852 2.518805 1.506662 2.483360 17 C 7.216260 4.762565 4.810660 3.914175 4.677928 18 C 6.680775 4.355658 4.268650 3.669757 4.344336 19 C 10.414397 8.933225 8.936983 8.922581 9.254992 20 C 7.407987 5.334035 5.287200 4.936577 5.475530 21 C 8.397083 6.366943 6.524212 6.143359 6.765310 22 C 9.283953 7.446826 7.594085 7.342839 7.879658 23 C 9.285091 7.636629 7.628450 7.536992 7.918474 24 C 8.402431 6.804443 6.607894 6.600022 6.859519 25 C 7.418017 5.607311 5.350905 5.237109 5.548866 26 C 3.205118 2.506559 1.523983 2.531169 3.006519 27 C 3.592680 3.568736 2.536958 3.623768 3.675462 28 C 4.221061 4.698755 3.806972 4.768906 4.683882 29 C 4.521349 5.054383 4.348103 5.121334 5.137510 30 C 4.214365 4.367900 3.843128 4.414494 4.679955 31 C 3.558720 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460836 5.181549 6.618659 7.568240 33 H 1.081515 2.856902 3.537628 4.810543 5.839992 34 H 4.348349 2.645105 1.931030 2.509855 3.072162 35 H 4.877056 2.762446 2.165316 1.092984 2.159909 36 H 8.138786 5.719142 5.868620 4.950109 5.679097 37 H 8.632462 6.514128 6.807177 6.304166 7.042578 38 H 10.122842 8.306507 8.554175 8.274275 8.860746 39 H 8.657364 7.268969 6.957096 7.080296 7.202209 40 H 6.864697 5.126883 4.639008 4.612791 4.771705 41 H 3.905918 3.820642 2.739645 3.875089 3.819100 42 H 5.344990 6.099400 5.431038 6.173129 6.106602 43 H 4.867577 5.044417 4.688193 5.085132 5.397149 44 H 2.736165 1.091211 2.188949 2.810627 4.234434 45 H 3.312050 1.091443 2.178593 2.765428 4.188948 46 H 6.001228 4.198179 2.769848 2.164863 1.091992 47 H 6.785719 4.710426 3.502156 2.169655 1.092017 48 H 5.788078 4.239795 2.812084 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539911 4.939350 3.765103 2.455015 2.421146 25 C 4.155701 3.758865 2.487234 3.722156 1.400442 26 C 3.861023 6.236337 5.758851 10.319751 6.777578 27 C 4.886776 7.252653 6.585549 10.596700 7.417952 28 C 6.136827 8.537852 7.935594 11.944008 8.799312 29 C 6.574815 8.974326 8.560677 12.968174 9.573898 30 C 5.854473 8.179288 7.946962 12.750440 9.092524 31 C 4.506561 6.813921 6.585651 11.490636 7.752123 32 H 6.802512 8.040152 7.144463 9.017889 7.252925 33 H 5.688171 7.593791 7.199246 11.311191 8.077979 34 H 2.489650 4.245330 3.229472 7.127375 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818105 2.734920 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673531 3.405619 39 H 6.185297 5.879601 4.636445 2.673579 3.405806 40 H 3.776261 4.027371 2.685754 4.597608 2.150682 41 H 4.924990 7.180645 6.337445 9.864257 6.984474 42 H 7.639957 10.041071 9.638793 13.993274 10.647319 43 H 6.488255 8.719924 8.630992 13.624764 9.850624 44 H 3.343052 5.069796 4.941487 9.816841 6.063083 45 H 2.571583 3.923285 3.505728 8.053021 4.429405 46 H 2.756874 4.791218 4.174161 8.553998 5.068685 47 H 2.695099 4.494747 4.395887 9.426989 5.581278 48 H 3.437675 5.711752 5.399204 10.229397 6.521045 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086718 9.048656 7.955547 6.740571 27 C 8.739250 9.657348 9.422903 8.216268 7.123863 28 C 10.121157 11.043241 10.791147 9.566177 8.494238 29 C 10.854870 11.876027 11.752674 10.586014 9.433944 30 C 10.305441 11.423976 11.461912 10.391404 9.153704 31 C 8.942466 10.082145 10.175735 9.154174 7.887184 32 H 8.052851 8.508289 8.217777 7.430245 6.913418 33 H 9.089803 10.064365 10.129074 9.234517 8.167967 34 H 5.155286 6.041799 5.873077 4.756894 3.574044 35 H 6.798177 8.069729 8.394617 7.545772 6.169704 36 H 2.924860 4.245389 5.261169 5.279947 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327023 9.130456 8.762337 7.500625 6.509471 42 H 11.934175 12.945736 12.796270 11.610241 10.478394 43 H 11.013358 12.183947 12.307593 11.286221 10.016506 44 H 7.009639 8.170406 8.489817 7.732947 6.498104 45 H 5.364696 6.456045 6.741606 6.029162 4.846660 46 H 6.425482 7.411155 7.280460 6.125376 4.893974 47 H 6.780644 7.934302 8.075993 7.110803 5.798546 48 H 7.825730 8.926581 8.916011 7.805438 6.523602 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533717 5.463796 6.245545 7.015969 7.070914 33 H 3.044632 3.538573 3.906603 3.883856 3.429606 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022163 4.969703 5.021671 4.065928 36 H 7.287387 8.326639 9.605391 10.008480 9.166966 37 H 8.326583 9.166325 10.530279 11.147895 10.474750 38 H 10.060636 10.676275 12.062397 12.863785 12.365121 39 H 8.192201 8.270703 9.572495 10.686766 10.632432 40 H 5.931114 6.198602 7.549453 8.541107 8.353948 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917409 4.969041 4.034872 45 H 3.457243 4.471193 5.688339 6.113748 5.417500 46 H 3.347508 3.694315 4.800465 5.516768 5.290118 47 H 4.007646 4.731058 5.656812 5.990287 5.435599 48 H 2.667873 3.178208 3.938816 4.281183 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376766 0.000000 33 H 2.972137 4.165173 0.000000 34 H 4.434431 4.965703 4.924739 0.000000 35 H 2.796606 7.125239 4.720579 3.515376 0.000000 36 H 7.805697 8.861296 8.518281 5.286004 5.201888 37 H 9.093220 8.517819 9.254913 5.684302 6.805408 38 H 11.009687 9.276786 10.904669 7.065830 8.938828 39 H 9.467853 7.465651 9.520389 5.037439 8.088551 40 H 7.143708 6.519412 7.581028 2.783303 5.628338 41 H 3.371838 5.125035 4.127401 3.185702 4.516306 42 H 3.388287 7.774425 4.645867 6.937067 6.028438 43 H 2.134542 7.864218 3.942679 6.556791 4.534058 44 H 2.799577 5.165052 2.694550 3.631026 2.580162 45 H 4.099091 4.604310 3.798729 2.525946 3.094546 46 H 4.288570 7.319559 6.176991 2.624369 3.062927 47 H 4.442128 8.545726 6.759414 3.894345 2.514834 48 H 3.111811 7.776607 5.647077 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304739 0.000000 38 H 4.709160 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753633 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866778 10.172367 7.450334 5.536685 42 H 11.070690 12.230981 13.937833 11.671993 9.566233 43 H 9.655707 11.096956 13.091870 11.581511 9.261062 44 H 5.955846 7.009080 8.973003 8.261369 6.070417 45 H 4.829036 5.474478 7.277490 6.600945 4.538218 46 H 5.804404 6.861102 8.438376 6.353520 4.009342 47 H 5.388505 6.968941 8.867603 7.527576 5.133069 48 H 6.710700 8.105497 9.918293 8.070966 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966346 4.506575 0.000000 45 H 4.552395 7.169165 6.066643 1.778082 0.000000 46 H 3.522802 6.479793 6.126912 4.755446 4.377547 47 H 4.896044 6.910789 6.020251 4.915506 4.848513 48 H 3.518272 5.183749 4.622195 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934640764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000025 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000118 -0.000002933 -0.000001222 2 9 -0.000000999 -0.000001334 -0.000000283 3 9 0.000001076 0.000002914 0.000000896 4 8 0.000000328 0.000000986 0.000000179 5 7 -0.000002042 0.000000772 0.000001156 6 7 -0.000002169 0.000001391 0.000000833 7 7 -0.000002756 0.000002352 0.000001704 8 7 0.000000651 -0.000001097 -0.000000551 9 7 0.000001331 0.000001205 0.000000183 10 6 -0.000002750 0.000002247 0.000001906 11 6 -0.000002509 0.000000815 0.000001018 12 6 -0.000001416 -0.000000109 0.000000395 13 6 0.000000105 0.000000050 -0.000000110 14 6 0.000000433 -0.000001335 -0.000000637 15 6 0.000001939 -0.000000808 -0.000000910 16 6 0.000000388 -0.000001374 -0.000000714 17 6 0.000000156 -0.000002701 -0.000001151 18 6 0.000000458 -0.000001383 -0.000000760 19 6 0.000000923 0.000000906 -0.000000190 20 6 0.000000615 -0.000000967 -0.000000575 21 6 0.000000212 -0.000001405 -0.000000639 22 6 0.000000606 -0.000001011 -0.000000507 23 6 0.000000969 0.000000174 -0.000000120 24 6 0.000001401 0.000000672 0.000000100 25 6 0.000001145 0.000000133 -0.000000269 26 6 -0.000000015 0.000000470 0.000000245 27 6 0.000000429 0.000001534 0.000000507 28 6 0.000000548 0.000001822 0.000000647 29 6 0.000000052 0.000001207 0.000000496 30 6 -0.000000487 0.000000088 0.000000185 31 6 -0.000000355 -0.000000306 0.000000050 32 1 -0.000002813 0.000002986 0.000002012 33 1 -0.000002619 0.000000769 0.000001013 34 1 0.000000500 0.000000492 0.000000131 35 1 0.000000109 -0.000001753 -0.000000760 36 1 0.000000025 -0.000003322 -0.000001374 37 1 -0.000000311 -0.000002243 -0.000000876 38 1 0.000000031 -0.000001275 -0.000000595 39 1 0.000001788 0.000001584 0.000000122 40 1 0.000001510 0.000000586 -0.000000234 41 1 0.000000880 0.000002038 0.000000575 42 1 0.000000126 0.000001524 0.000000569 43 1 -0.000000796 -0.000000458 0.000000017 44 1 -0.000001829 -0.000000907 0.000000166 45 1 -0.000001474 -0.000000570 0.000000177 46 1 0.000002252 -0.000000190 -0.000000719 47 1 0.000002286 -0.000001637 -0.000001313 48 1 0.000001948 -0.000000601 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001255 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 0.000000068 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -4.64D-11 DEPred=-1.12D-11 R= 4.16D+00 Trust test= 4.16D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.06984749D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319083D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06799 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 -0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12096 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23656 0.00000 0.00000 0.00002 0.00002 1.23658 D6 -0.88328 0.00000 0.00000 0.00002 0.00002 -0.88326 D7 -2.98145 -0.00000 0.00000 0.00002 0.00002 -2.98143 D8 0.00622 0.00000 0.00000 0.00001 0.00001 0.00623 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08470 D10 -0.00747 -0.00000 0.00000 -0.00001 -0.00001 -0.00748 D11 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D12 -3.07918 -0.00000 0.00000 -0.00000 -0.00000 -3.07918 D13 0.07110 -0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57216 -0.00000 0.00000 -0.00003 -0.00003 -1.57219 D15 2.57284 -0.00000 0.00000 -0.00003 -0.00003 2.57281 D16 0.52019 -0.00000 0.00000 -0.00003 -0.00003 0.52016 D17 1.49267 -0.00000 0.00000 -0.00004 -0.00004 1.49263 D18 -0.64552 -0.00000 0.00000 -0.00004 -0.00004 -0.64555 D19 -2.69817 -0.00000 0.00000 -0.00004 -0.00004 -2.69821 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00001 0.00001 0.00507 D25 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 -0.00000 -0.00000 -3.12766 D28 0.01258 -0.00000 0.00000 0.00000 0.00000 0.01258 D29 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D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.363406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947417 6.664831 2 9 0 -2.011689 10.803043 2.889751 3 9 0 2.350269 9.529785 -0.057525 4 8 0 1.107042 8.410709 4.442021 5 7 0 1.134206 11.170572 5.057566 6 7 0 2.182569 10.901286 5.861208 7 7 0 2.702033 12.555248 4.412897 8 7 0 -0.483028 7.355938 6.490644 9 7 0 3.712630 4.225067 12.039483 10 6 0 3.095496 11.755759 5.439679 11 6 0 1.462528 12.152720 4.199056 12 6 0 -0.086760 10.392910 5.137860 13 6 0 -0.045006 9.172799 4.182606 14 6 0 -1.330215 8.307878 4.366046 15 6 0 -1.303469 7.079284 3.446911 16 6 0 -1.463202 7.860780 5.798682 17 6 0 -2.194691 7.255941 8.035770 18 6 0 -0.875981 7.013168 7.769647 19 6 0 2.938057 4.698367 11.320587 20 6 0 0.107491 6.424503 8.696828 21 6 0 -0.142954 6.372174 10.074310 22 6 0 0.779629 5.803992 10.938438 23 6 0 1.975765 5.285846 10.427730 24 6 0 2.242380 5.340238 9.055388 25 6 0 1.310165 5.907508 8.199307 26 6 0 0.060981 9.664509 2.744027 27 6 0 1.175200 9.353323 1.965703 28 6 0 1.265692 9.842702 0.671718 29 6 0 0.286423 10.641187 0.103392 30 6 0 -0.830072 10.957682 0.870885 31 6 0 -0.920393 10.467504 2.162829 32 1 0 4.075836 11.808495 5.891497 33 1 0 0.775071 12.536818 3.457741 34 1 0 0.974048 7.975511 5.303728 35 1 0 -2.195505 8.928119 4.118689 36 1 0 -2.751205 7.051429 8.938323 37 1 0 -1.057021 6.792810 10.479341 38 1 0 0.584452 5.766610 12.004080 39 1 0 3.171358 4.937427 8.667959 40 1 0 1.505791 5.947138 7.134039 41 1 0 1.965577 8.736580 2.373484 42 1 0 0.399758 11.002865 -0.911431 43 1 0 -1.629400 11.578459 0.483735 44 1 0 -0.934989 11.038173 4.903585 45 1 0 -0.171390 10.052865 6.171521 46 1 0 -0.415498 6.478922 3.655521 47 1 0 -2.191297 6.465041 3.611136 48 1 0 -1.283006 7.385909 2.398736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828135 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660589 4.226024 4.800402 0.000000 5 N 5.455222 3.838119 5.507736 2.827805 0.000000 6 N 5.987357 5.141110 6.077874 3.061671 1.348117 7 N 7.641751 5.254462 5.409422 4.440952 2.188837 8 N 2.555513 5.213996 7.458666 2.799593 4.384129 9 N 9.343840 12.639430 13.279069 9.057048 10.180151 10 C 7.260187 5.787325 5.977423 4.017292 2.082093 11 C 6.584092 3.950454 5.078027 3.766703 1.345158 12 C 4.072476 2.987901 5.803114 2.416294 1.449815 13 C 4.022178 2.863042 4.882981 1.405451 2.479354 14 C 2.842615 2.978205 5.882772 2.440607 3.840129 15 C 3.723283 3.831238 5.624574 2.928053 5.027436 16 C 1.734137 4.173683 7.184936 2.957889 4.272061 17 C 1.716966 6.252754 9.556593 5.014974 5.939326 18 C 2.539539 6.282227 8.832139 4.118082 5.355394 19 C 8.188733 11.525886 12.375360 8.028000 9.185246 20 C 3.984525 7.575267 9.555706 4.800781 6.068240 21 C 4.696682 8.645384 10.901411 6.118889 7.058575 22 C 6.071702 9.877415 11.715786 7.007539 7.969351 23 C 6.755380 10.156789 11.317767 6.807948 8.011047 24 C 6.293532 9.271160 10.030410 5.656849 7.155656 25 C 4.977563 7.949362 9.076232 4.519345 6.131993 26 C 5.240784 2.369273 3.620454 2.355725 2.961841 27 C 6.417430 3.621024 2.346354 2.650531 3.586600 28 C 7.575730 4.072242 1.343883 4.036206 4.584342 29 C 7.801787 3.615427 2.349590 4.946933 5.053992 30 C 6.868846 2.344345 3.607687 4.795048 4.629472 31 C 5.548987 1.353488 4.062822 3.679077 3.618727 32 H 8.065465 6.861441 6.600074 4.739164 3.123391 33 H 6.732124 3.330858 4.886778 4.254854 2.134255 34 H 4.165819 4.768316 5.749156 0.974487 3.208529 35 H 2.834382 2.249314 6.202164 3.358433 4.122750 36 H 2.452843 7.155887 10.634500 6.078688 6.864695 37 H 4.417750 8.636853 11.407288 6.614379 7.304924 38 H 6.771130 10.732036 12.757818 8.028020 8.818112 39 H 7.120632 9.729188 9.894342 5.846678 7.485787 40 H 4.918508 7.346186 8.078805 3.670851 5.633301 41 H 6.582530 4.511700 2.585917 2.263210 3.717499 42 H 8.834246 4.505995 2.589134 5.989905 6.016350 43 H 7.291708 2.556625 4.508636 5.761144 5.359462 44 H 4.094844 2.295669 6.138467 3.359538 2.079136 45 H 3.531228 3.836597 6.740430 2.705963 2.048108 46 H 4.207421 4.672499 5.544723 2.582346 5.136039 47 H 3.481104 4.401240 6.593751 3.918549 5.940804 48 H 4.619240 3.528297 4.881609 3.307197 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480077 6.441620 0.000000 9 N 9.224102 11.339225 7.628599 0.000000 10 C 1.319563 1.359513 5.767910 10.032427 0.000000 11 C 2.201658 1.320655 5.660891 11.374662 2.088853 12 C 2.435474 3.602588 3.348171 10.005501 3.474939 13 C 3.281382 4.363511 2.969829 10.016506 4.256134 14 C 4.615293 5.856737 2.477464 10.048943 5.712048 15 C 5.708677 6.852982 3.164485 10.350850 6.722458 16 C 4.747656 6.427100 1.301697 8.885676 6.006786 17 C 6.097349 8.073771 2.308074 7.753216 7.414454 18 C 5.302295 7.401663 1.381215 6.860055 6.610110 19 C 8.297698 10.464343 6.488056 1.157923 9.187854 20 C 5.691070 7.916422 2.466482 5.385897 6.925279 21 C 6.608415 8.853020 3.731770 4.830890 7.807071 22 C 7.330001 9.584246 4.877060 3.508247 8.427522 23 C 7.240791 9.463080 5.082479 2.596093 8.245861 24 C 6.413393 8.591878 4.250742 3.508570 7.413506 25 C 5.582617 7.776030 2.869325 4.832121 6.708576 26 C 3.968321 4.256367 4.434251 11.372228 4.565977 27 C 4.311142 4.309560 5.216738 11.585275 4.639801 28 C 5.375135 4.839153 6.565205 12.914001 5.453570 29 C 6.067576 5.298174 7.223704 13.977688 6.132628 30 C 5.829452 5.251080 6.683912 13.809483 6.076256 31 C 4.847117 4.747995 5.348187 12.569057 5.340853 32 H 2.099620 2.152030 6.400585 9.769239 1.080735 33 H 3.229964 2.150778 6.133745 12.302875 3.150000 34 H 3.214260 4.975289 1.978815 8.181446 4.336969 35 H 5.108552 6.101517 3.321220 10.943662 6.142903 36 H 6.973677 8.972698 3.350894 7.706275 8.279804 37 H 6.978658 9.172673 4.068942 5.637102 8.201979 38 H 8.164175 10.401722 5.836391 3.487564 9.233993 39 H 6.665070 8.738250 4.893305 3.488210 7.544349 40 H 5.159623 7.245877 2.520730 5.647924 6.256045 41 H 4.110628 4.391333 4.985263 10.809139 4.449013 42 H 7.004097 6.004901 8.298801 14.987990 6.940494 43 H 6.626228 5.929060 7.431474 14.701870 6.849633 44 H 3.264192 3.971174 4.035081 10.905953 4.128817 45 H 2.521356 4.196575 2.733564 9.136838 3.756060 46 H 5.583217 6.871271 2.968440 9.613122 6.584475 47 H 6.623730 7.853542 3.464598 10.531423 7.699704 48 H 6.029660 6.830772 4.169481 11.308904 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339590 1.550137 0.000000 14 C 4.755009 2.547398 1.559967 0.000000 15 C 5.827196 3.914053 2.551035 1.534590 0.000000 16 C 5.435021 2.956850 2.518804 1.506661 2.483360 17 C 7.216237 4.762545 4.810651 3.914175 4.677939 18 C 6.680775 4.355667 4.268652 3.669755 4.344326 19 C 10.414451 8.933278 8.937001 8.922575 9.254949 20 C 7.408006 5.334064 5.287209 4.936574 5.475506 21 C 8.397077 6.366947 6.524207 6.143355 6.765295 22 C 9.283963 7.446845 7.594086 7.342834 7.879634 23 C 9.285136 7.636677 7.628466 7.536988 7.918436 24 C 8.402502 6.804514 6.607924 6.600018 6.859471 25 C 7.418080 5.607378 5.350935 5.237105 5.548821 26 C 3.205095 2.506558 1.523983 2.531170 3.006520 27 C 3.592638 3.568735 2.536958 3.623770 3.675464 28 C 4.221023 4.698753 3.806972 4.768908 4.683884 29 C 4.521329 5.054382 4.348103 5.121335 5.137512 30 C 4.214362 4.367901 3.843128 4.414494 4.679956 31 C 3.558719 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181558 6.618663 7.568247 33 H 1.081515 2.856902 3.537595 4.810528 5.839959 34 H 4.348331 2.645117 1.931032 2.509849 3.072145 35 H 4.877060 2.762450 2.165317 1.092984 2.159909 36 H 8.138758 5.719116 5.868609 4.950110 5.679113 37 H 8.632424 6.514104 6.807158 6.304161 7.042576 38 H 10.122837 8.306513 8.554169 8.274271 8.860728 39 H 8.657462 7.269059 6.957137 7.080293 7.202150 40 H 6.864783 5.126972 4.639053 4.612787 4.771646 41 H 3.905865 3.820640 2.739645 3.875091 3.819102 42 H 5.344971 6.099399 5.431038 6.173130 6.106604 43 H 4.867587 5.044418 4.688193 5.085131 5.397149 44 H 2.736177 1.091211 2.188950 2.810634 4.234440 45 H 3.312054 1.091443 2.178594 2.765428 4.188948 46 H 6.001200 4.198179 2.769848 2.164863 1.091992 47 H 6.785704 4.710427 3.502155 2.169654 1.092017 48 H 5.788056 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737142 6.608806 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227974 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263976 1.438170 2.789805 24 C 5.539909 4.939346 3.765102 2.455014 2.421146 25 C 4.155699 3.758861 2.487233 3.722156 1.400442 26 C 3.861022 6.236330 5.758852 10.319764 6.777584 27 C 4.886776 7.252648 6.585548 10.596704 7.417953 28 C 6.136827 8.537848 7.935593 11.944011 8.799313 29 C 6.574814 8.974321 8.560676 12.968182 9.573901 30 C 5.854472 8.179282 7.946963 12.750455 9.092531 31 C 4.506560 6.813913 6.585653 11.490653 7.752131 32 H 6.802500 8.040097 7.144445 9.017953 7.252931 33 H 5.688163 7.593780 7.199251 11.311241 8.078000 34 H 2.489644 4.245320 3.229469 7.127384 3.830101 35 H 2.120816 4.259073 4.328705 9.803653 5.703616 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818102 2.734927 2.724661 4.588577 2.160808 38 H 6.861880 5.068455 4.649429 2.673530 3.405618 39 H 6.185296 5.879597 4.636444 2.673578 3.405806 40 H 3.776258 4.027364 2.685750 4.597609 2.150682 41 H 4.924991 7.180642 6.337443 9.864256 6.984473 42 H 7.639957 10.041066 9.638792 13.993282 10.647321 43 H 6.488253 8.719917 8.630994 13.624783 9.850632 44 H 3.343058 5.069784 4.941504 9.816901 6.063118 45 H 2.571580 3.923258 3.505740 8.053086 4.429442 46 H 2.756874 4.791229 4.174146 8.553943 5.068654 47 H 2.695101 4.494766 4.395875 9.426932 5.581248 48 H 3.437675 5.711762 5.399194 10.229354 6.521023 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038291 9.086717 9.048667 7.955570 6.740594 27 C 8.739239 9.657339 9.422907 8.216286 7.123881 28 C 10.121146 11.043232 10.791149 9.566192 8.494253 29 C 10.854863 11.876023 11.752681 10.586031 9.433961 30 C 10.305438 11.423978 11.461925 10.391425 9.153723 31 C 8.942464 10.082149 10.175750 9.154198 7.887206 32 H 8.052807 8.508269 8.217825 7.430351 6.913506 33 H 9.089807 10.064382 10.129116 9.234576 8.168018 34 H 5.155273 6.041792 5.873085 4.756919 3.574072 35 H 6.798180 8.069732 8.394620 7.545775 6.169706 36 H 2.924864 4.245392 5.261165 5.279940 4.283624 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327007 9.130443 8.762337 7.500640 6.509488 42 H 11.934167 12.945732 12.796275 11.610257 10.478409 43 H 11.013359 12.183953 12.307609 11.286245 10.016526 44 H 7.009655 8.170435 8.489872 7.733020 6.498171 45 H 5.364705 6.456071 6.741666 6.029247 4.846742 46 H 6.425459 7.411122 7.280410 6.125314 4.893917 47 H 6.780631 7.934276 8.075943 7.110735 5.798482 48 H 7.825715 8.926558 8.915974 7.805391 6.523560 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533742 5.463828 6.245586 7.016012 7.070952 33 H 3.044580 3.538491 3.906519 3.883794 3.429574 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287379 8.326633 9.605386 10.008474 9.166958 37 H 8.326564 9.166301 10.530257 11.147878 10.474736 38 H 10.060628 10.676260 12.062382 12.863775 12.365118 39 H 8.192235 8.270732 9.572520 10.686792 10.632463 40 H 5.931149 6.198635 7.549481 8.541133 8.353975 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990335 4.917402 4.969034 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347510 3.694318 4.800469 5.516771 5.290119 47 H 4.007647 4.731059 5.656814 5.990288 5.435598 48 H 2.667873 3.178209 3.938818 4.281185 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376796 0.000000 33 H 2.972112 4.165174 0.000000 34 H 4.434431 4.965715 4.924710 0.000000 35 H 2.796606 7.125246 4.720580 3.515373 0.000000 36 H 7.805688 8.861225 8.518268 5.285993 5.201888 37 H 9.093207 8.517724 9.254893 5.684276 6.805409 38 H 11.009686 9.276735 10.904676 7.065816 8.938831 39 H 9.467887 7.465815 9.520467 5.037477 8.088554 40 H 7.143739 6.519551 7.581095 2.783359 5.628337 41 H 3.371838 5.125063 4.127314 3.185701 4.516308 42 H 3.388287 7.774472 4.645808 6.937066 6.028438 43 H 2.134542 7.864257 3.942670 6.556791 4.534056 44 H 2.799575 5.165049 2.694569 3.631037 2.580173 45 H 4.099090 4.604300 3.798738 2.525963 3.094546 46 H 4.288570 7.319564 6.176947 2.624348 3.062927 47 H 4.442128 8.545730 6.759389 3.894329 2.514833 48 H 3.111811 7.776621 5.647037 3.725708 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304752 0.000000 38 H 4.709165 2.464214 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753622 4.298164 4.959714 2.479222 0.000000 41 H 8.257414 8.866751 10.172346 7.450361 5.536721 42 H 11.070685 12.230963 13.937823 11.672018 9.566257 43 H 9.655698 11.096946 13.091871 11.581541 9.261088 44 H 5.955828 7.009070 8.973021 8.261458 6.070500 45 H 4.829002 5.474451 7.277502 6.601051 4.538323 46 H 5.804420 6.861093 8.438349 6.353445 4.009268 47 H 5.388532 6.968950 8.867587 7.527491 5.132984 48 H 6.710715 8.105493 9.918275 8.070909 5.680717 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966339 4.506572 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522805 6.479796 6.126913 4.755450 4.377546 47 H 4.896046 6.910790 6.020250 4.915514 4.848512 48 H 3.518272 5.183750 4.622196 4.442344 4.752078 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359061 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933449591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000032 0.000023 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2215 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 4.25D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000059 -0.000003001 -0.000001262 2 9 -0.000000931 -0.000001277 -0.000000244 3 9 0.000001062 0.000002885 0.000000891 4 8 0.000000557 0.000000791 0.000000204 5 7 -0.000001850 0.000000494 0.000000498 6 7 -0.000002122 0.000001652 0.000001626 7 7 -0.000002855 0.000001807 0.000001607 8 7 0.000000456 -0.000000609 -0.000000535 9 7 0.000001263 0.000001292 0.000000141 10 6 -0.000002485 0.000002316 0.000001429 11 6 -0.000002756 0.000001793 0.000001670 12 6 -0.000001439 -0.000000400 0.000000109 13 6 -0.000000377 -0.000000224 0.000000072 14 6 0.000000623 -0.000000866 -0.000000609 15 6 0.000001755 -0.000000913 -0.000000889 16 6 0.000000675 -0.000001685 -0.000000804 17 6 0.000000251 -0.000002588 -0.000001200 18 6 0.000000493 -0.000001736 -0.000000644 19 6 0.000001320 0.000000596 0.000000169 20 6 0.000000632 -0.000000866 -0.000000664 21 6 0.000000186 -0.000001546 -0.000000691 22 6 0.000000132 -0.000000740 -0.000000439 23 6 0.000001003 0.000000212 -0.000000263 24 6 0.000001373 0.000000750 -0.000000223 25 6 0.000001197 0.000000280 -0.000000242 26 6 -0.000000051 0.000000290 0.000000092 27 6 0.000000521 0.000001466 0.000000499 28 6 0.000000490 0.000001918 0.000000647 29 6 0.000000162 0.000001156 0.000000416 30 6 -0.000000435 0.000000144 0.000000200 31 6 -0.000000588 -0.000000270 0.000000019 32 1 -0.000002839 0.000002897 0.000002004 33 1 -0.000002563 0.000000873 0.000001122 34 1 0.000000457 0.000000564 0.000000138 35 1 0.000000161 -0.000001712 -0.000000748 36 1 -0.000000043 -0.000003271 -0.000001413 37 1 -0.000000240 -0.000002354 -0.000000840 38 1 0.000000042 -0.000001301 -0.000000509 39 1 0.000001870 0.000001548 0.000000126 40 1 0.000001573 0.000000507 -0.000000152 41 1 0.000000862 0.000002028 0.000000593 42 1 0.000000128 0.000001523 0.000000604 43 1 -0.000000811 -0.000000444 0.000000050 44 1 -0.000001914 -0.000000907 0.000000148 45 1 -0.000001463 -0.000000592 0.000000167 46 1 0.000002313 -0.000000216 -0.000000710 47 1 0.000002314 -0.000001640 -0.000001339 48 1 0.000001949 -0.000000624 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000081 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 7.23D-11 DEPred=-4.36D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.55062716D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50381 0.49619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61681 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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 0.000025 0.000004 NO Predicted change in Energy=-3.614758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947385 6.664817 2 9 0 -2.011679 10.803060 2.889765 3 9 0 2.350257 9.529776 -0.057534 4 8 0 1.107036 8.410690 4.442011 5 7 0 1.134219 11.170555 5.057571 6 7 0 2.182591 10.901251 5.861196 7 7 0 2.702046 12.555234 4.412906 8 7 0 -0.483032 7.355941 6.490642 9 7 0 3.712644 4.225121 12.039499 10 6 0 3.095517 11.755725 5.439668 11 6 0 1.462535 12.152719 4.199075 12 6 0 -0.086749 10.392897 5.137865 13 6 0 -0.045007 9.172790 4.182604 14 6 0 -1.330221 8.307879 4.366044 15 6 0 -1.303489 7.079290 3.446901 16 6 0 -1.463208 7.860773 5.798677 17 6 0 -2.194703 7.255912 8.035758 18 6 0 -0.875987 7.013158 7.769641 19 6 0 2.938067 4.698408 11.320599 20 6 0 0.107488 6.424505 8.696825 21 6 0 -0.142969 6.372158 10.074305 22 6 0 0.779619 5.803989 10.938437 23 6 0 1.975771 5.285874 10.427736 24 6 0 2.242398 5.340283 9.055397 25 6 0 1.310179 5.907540 8.199313 26 6 0 0.060980 9.664507 2.744027 27 6 0 1.175194 9.353314 1.965697 28 6 0 1.265686 9.842700 0.671715 29 6 0 0.286422 10.641197 0.103396 30 6 0 -0.830068 10.957699 0.870895 31 6 0 -0.920389 10.467514 2.162837 32 1 0 4.075864 11.808446 5.891474 33 1 0 0.775070 12.536835 3.457778 34 1 0 0.974043 7.975497 5.303721 35 1 0 -2.195508 8.928129 4.118692 36 1 0 -2.751220 7.051389 8.938306 37 1 0 -1.057049 6.792769 10.479331 38 1 0 0.584432 5.766594 12.004077 39 1 0 3.171388 4.937495 8.667973 40 1 0 1.505815 5.947182 7.134046 41 1 0 1.965566 8.736562 2.373472 42 1 0 0.399757 11.002880 -0.911425 43 1 0 -1.629391 11.578485 0.483751 44 1 0 -0.934976 11.038166 4.903597 45 1 0 -0.171378 10.052846 6.171523 46 1 0 -0.415522 6.478920 3.655505 47 1 0 -2.191321 6.465052 3.611126 48 1 0 -1.283028 7.385920 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828148 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660594 4.226024 4.800402 0.000000 5 N 5.455246 3.838113 5.507740 2.827810 0.000000 6 N 5.987385 5.141103 6.077863 3.061666 1.348118 7 N 7.641774 5.254453 5.409435 4.440963 2.188837 8 N 2.555513 5.213991 7.458665 2.799589 4.384116 9 N 9.343841 12.639414 13.279068 9.057041 10.180110 10 C 7.260214 5.787316 5.977415 4.017292 2.082093 11 C 6.584113 3.950447 5.078051 3.766720 1.345158 12 C 4.072498 2.987899 5.803115 2.416295 1.449815 13 C 4.022187 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723268 3.831240 5.624572 2.928054 5.027438 16 C 1.734138 4.173685 7.184935 2.957888 4.272063 17 C 1.716966 6.252759 9.556594 5.014978 5.939339 18 C 2.539539 6.282225 8.832140 4.118082 5.355391 19 C 8.188734 11.525872 12.375360 8.027993 9.185209 20 C 3.984525 7.575260 9.555706 4.800778 6.068224 21 C 4.696682 8.645380 10.901417 6.118894 7.058573 22 C 6.071701 9.877407 11.715791 7.007542 7.969339 23 C 6.755381 10.156777 11.317766 6.807943 8.011015 24 C 6.293533 9.271145 10.030404 5.656835 7.155610 25 C 4.977565 7.949349 9.076226 4.519330 6.131952 26 C 5.240790 2.369273 3.620454 2.355725 2.961842 27 C 6.417433 3.621024 2.346354 2.650531 3.586603 28 C 7.575732 4.072242 1.343883 4.036206 4.584344 29 C 7.801792 3.615427 2.349590 4.946933 5.053991 30 C 6.868853 2.344345 3.607688 4.795049 4.629469 31 C 5.548996 1.353488 4.062822 3.679077 3.618724 32 H 8.065494 6.861431 6.600057 4.739159 3.123391 33 H 6.732140 3.330853 4.886822 4.254878 2.134255 34 H 4.165825 4.768316 5.749157 0.974487 3.208526 35 H 2.834385 2.249316 6.202163 3.358433 4.122748 36 H 2.452842 7.155893 10.634501 6.078692 6.864712 37 H 4.417749 8.636855 11.407299 6.614391 7.304940 38 H 6.771129 10.732030 12.757827 8.028026 8.818107 39 H 7.120634 9.729169 9.894331 5.846656 7.485726 40 H 4.918512 7.346172 8.078792 3.670824 5.633246 41 H 6.582531 4.511700 2.585917 2.263210 3.717505 42 H 8.834250 4.505995 2.589134 5.989905 6.016349 43 H 7.291716 2.556625 4.508636 5.761144 5.359457 44 H 4.094865 2.295666 6.138470 3.359539 2.079136 45 H 3.531254 3.836596 6.740430 2.705962 2.048108 46 H 4.207406 4.672501 5.544719 2.582346 5.136042 47 H 3.481079 4.401243 6.593749 3.918549 5.940806 48 H 4.619226 3.528299 4.881608 3.307199 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480063 6.441611 0.000000 9 N 9.224055 11.339180 7.628600 0.000000 10 C 1.319563 1.359513 5.767899 10.032377 0.000000 11 C 2.201658 1.320655 5.660882 11.374622 2.088853 12 C 2.435474 3.602588 3.348156 10.005469 3.474939 13 C 3.281378 4.363515 2.969822 10.016495 4.256132 14 C 4.615291 5.856739 2.477465 10.048946 5.712046 15 C 5.708674 6.852988 3.164497 10.350874 6.722457 16 C 4.747658 6.427104 1.301697 8.885677 6.006789 17 C 6.097369 8.073785 2.308074 7.753217 7.414473 18 C 5.302295 7.401662 1.381215 6.860055 6.610111 19 C 8.297655 10.464303 6.488057 1.157923 9.187810 20 C 5.691054 7.916409 2.466482 5.385898 6.925265 21 C 6.608419 8.853021 3.731771 4.830890 7.807077 22 C 7.329992 9.584236 4.877061 3.508247 8.427514 23 C 7.240754 9.463047 5.082480 2.596093 8.245825 24 C 6.413335 8.591829 4.250743 3.508571 7.413447 25 C 5.582566 7.775989 2.869325 4.832121 6.708527 26 C 3.968314 4.256370 4.434247 11.372219 4.565971 27 C 4.311133 4.309570 5.216736 11.585270 4.639794 28 C 5.375124 4.839161 6.565203 12.913996 5.453561 29 C 6.067565 5.298174 7.223702 13.977681 6.132617 30 C 5.829443 5.251075 6.683909 13.809472 6.076245 31 C 4.847109 4.747991 5.348183 12.569046 5.340844 32 H 2.099620 2.152030 6.400573 9.769184 1.080735 33 H 3.229964 2.150778 6.133738 12.302839 3.150000 34 H 3.214249 4.975292 1.978812 8.181439 4.336964 35 H 5.108549 6.101515 3.321218 10.943661 6.142900 36 H 6.973702 8.972718 3.350893 7.706278 8.279829 37 H 6.978686 9.172694 4.068944 5.637101 8.202008 38 H 8.164178 10.401721 5.836392 3.487564 9.233997 39 H 6.664991 8.738182 4.893306 3.488211 7.544267 40 H 5.159551 7.245821 2.520731 5.647924 6.255976 41 H 4.110620 4.391349 4.985261 10.809137 4.449010 42 H 7.004086 6.004901 8.298799 14.987983 6.940482 43 H 6.626218 5.929051 7.431471 14.701857 6.849620 44 H 3.264194 3.971171 4.035064 10.905918 4.128818 45 H 2.521361 4.196575 2.733544 9.136801 3.756063 46 H 5.583214 6.871279 2.968455 9.613153 6.584475 47 H 6.623728 7.853547 3.464613 10.531455 7.699704 48 H 6.029656 6.830778 4.169491 11.308928 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435024 2.956850 2.518804 1.506661 2.483360 17 C 7.216247 4.762555 4.810655 3.914175 4.677933 18 C 6.680772 4.355661 4.268651 3.669756 4.344331 19 C 10.414415 8.933248 8.936990 8.922578 9.254972 20 C 7.407991 5.334048 5.287204 4.936575 5.475519 21 C 8.397074 6.366942 6.524207 6.143357 6.765303 22 C 9.283950 7.446832 7.594084 7.342836 7.879647 23 C 9.285106 7.636650 7.628456 7.536990 7.918456 24 C 8.402460 6.804476 6.607908 6.600020 6.859496 25 C 7.418043 5.607344 5.350919 5.237107 5.548844 26 C 3.205108 2.506559 1.523983 2.531170 3.006519 27 C 3.592660 3.568736 2.536958 3.623769 3.675462 28 C 4.221043 4.698754 3.806972 4.768907 4.683882 29 C 4.521341 5.054382 4.348103 5.121335 5.137511 30 C 4.214366 4.367900 3.843128 4.414494 4.679956 31 C 3.558722 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181554 6.618660 7.568242 33 H 1.081515 2.856902 3.537611 4.810537 5.839976 34 H 4.348338 2.645111 1.931031 2.509851 3.072153 35 H 4.877060 2.762448 2.165317 1.092984 2.159909 36 H 8.138771 5.719129 5.868614 4.950110 5.679104 37 H 8.632437 6.514113 6.807166 6.304163 7.042578 38 H 10.122831 8.306506 8.554169 8.274272 8.860738 39 H 8.657406 7.269012 6.957116 7.080295 7.202181 40 H 6.864737 5.126928 4.639031 4.612790 4.771676 41 H 3.905892 3.820642 2.739645 3.875090 3.819099 42 H 5.344982 6.099399 5.431038 6.173129 6.106604 43 H 4.867585 5.044416 4.688193 5.085132 5.397150 44 H 2.736172 1.091211 2.188950 2.810631 4.234438 45 H 3.312052 1.091443 2.178593 2.765427 4.188947 46 H 6.001213 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092017 48 H 5.788068 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501934 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539910 4.939348 3.765103 2.455015 2.421146 25 C 4.155700 3.758863 2.487233 3.722156 1.400442 26 C 3.861023 6.236333 5.758851 10.319755 6.777580 27 C 4.886776 7.252650 6.585548 10.596700 7.417951 28 C 6.136826 8.537850 7.935593 11.944008 8.799311 29 C 6.574815 8.974324 8.560676 12.968176 9.573898 30 C 5.854473 8.179285 7.946962 12.750445 9.092526 31 C 4.506560 6.813917 6.585652 11.490642 7.752126 32 H 6.802503 8.040119 7.144447 9.017905 7.252918 33 H 5.688167 7.593786 7.199247 11.311208 8.077986 34 H 2.489646 4.245324 3.229469 7.127378 3.830098 35 H 2.120816 4.259074 4.328704 9.803651 5.703615 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185297 5.879599 4.636445 2.673578 3.405806 40 H 3.776260 4.027367 2.685752 4.597608 2.150682 41 H 4.924990 7.180643 6.337443 9.864255 6.984472 42 H 7.639957 10.041069 9.638792 13.993276 10.647319 43 H 6.488254 8.719921 8.630993 13.624772 9.850627 44 H 3.343056 5.069791 4.941496 9.816868 6.063100 45 H 2.571580 3.923270 3.505733 8.053051 4.429421 46 H 2.756874 4.791223 4.174154 8.553972 5.068670 47 H 2.695100 4.494756 4.395881 9.426962 5.581264 48 H 3.437675 5.711756 5.399199 10.229377 6.521034 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038292 9.086715 9.048660 7.955557 6.740582 27 C 8.739243 9.657341 9.422903 8.216276 7.123871 28 C 10.121150 11.043235 10.791146 9.566183 8.494245 29 C 10.854865 11.876023 11.752675 10.586021 9.433952 30 C 10.305438 11.423975 11.461917 10.391414 9.153713 31 C 8.942464 10.082145 10.175741 9.154185 7.887194 32 H 8.052817 8.508265 8.217786 7.430285 6.913452 33 H 9.089800 10.064367 10.129089 9.234541 8.167989 34 H 5.155277 6.041793 5.873079 4.756905 3.574057 35 H 6.798178 8.069730 8.394619 7.545773 6.169705 36 H 2.924863 4.245391 5.261168 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327014 9.130448 8.762336 7.500631 6.509479 42 H 11.934169 12.945732 12.796271 11.610248 10.478401 43 H 11.013357 12.183948 12.307599 11.286232 10.016516 44 H 7.009646 8.170418 8.489843 7.732983 6.498137 45 H 5.364698 6.456055 6.741633 6.029203 4.846700 46 H 6.425471 7.411140 7.280437 6.125346 4.893946 47 H 6.780638 7.934291 8.075970 7.110770 5.798515 48 H 7.825723 8.926570 8.915994 7.805415 6.523582 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463816 6.245570 7.015995 7.070937 33 H 3.044607 3.538531 3.906560 3.883825 3.429591 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021671 4.065928 36 H 7.287383 8.326635 9.605388 10.008477 9.166962 37 H 8.326572 9.166311 10.530267 11.147885 10.474741 38 H 10.060629 10.676265 12.062387 12.863778 12.365117 39 H 8.192217 8.270717 9.572507 10.686778 10.632447 40 H 5.931132 6.198619 7.549467 8.541120 8.353962 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417499 46 H 3.347509 3.694316 4.800466 5.516770 5.290119 47 H 4.007646 4.731058 5.656813 5.990289 5.435600 48 H 2.667873 3.178208 3.938817 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434431 4.965706 4.924723 0.000000 35 H 2.796606 7.125243 4.720582 3.515374 0.000000 36 H 7.805692 8.861255 8.518276 5.285997 5.201888 37 H 9.093212 8.517760 9.254899 5.684287 6.805408 38 H 11.009684 9.276745 10.904666 7.065821 8.938829 39 H 9.467869 7.465721 9.520422 5.037457 8.088553 40 H 7.143724 6.519475 7.581059 2.783331 5.628338 41 H 3.371838 5.125053 4.127356 3.185702 4.516306 42 H 3.388287 7.774454 4.645838 6.937066 6.028438 43 H 2.134542 7.864241 3.942677 6.556791 4.534058 44 H 2.799575 5.165051 2.694561 3.631032 2.580168 45 H 4.099089 4.604305 3.798734 2.525955 3.094544 46 H 4.288570 7.319560 6.176968 2.624358 3.062927 47 H 4.442129 8.545727 6.759403 3.894336 2.514833 48 H 3.111812 7.776614 5.647059 3.725716 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479221 0.000000 41 H 8.257416 8.866763 10.172355 7.450347 5.536703 42 H 11.070688 12.230970 13.937826 11.672005 9.566245 43 H 9.655703 11.096949 13.091868 11.581525 9.261076 44 H 5.955838 7.009073 8.973009 8.261413 6.070460 45 H 4.829018 5.474461 7.277492 6.600997 4.538271 46 H 5.804412 6.861098 8.438364 6.353484 4.009306 47 H 5.388518 6.968946 8.867597 7.527535 5.133027 48 H 6.710707 8.105495 9.918285 8.070939 5.680744 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522802 6.479795 6.126914 4.755449 4.377546 47 H 4.896044 6.910791 6.020252 4.915511 4.848512 48 H 3.518271 5.183750 4.622197 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722500 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935466598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000020 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1616 1397. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000145 -0.000002965 -0.000001234 2 9 -0.000001010 -0.000001332 -0.000000263 3 9 0.000001052 0.000002904 0.000000912 4 8 0.000000479 0.000000852 0.000000178 5 7 -0.000002212 0.000000908 0.000000831 6 7 -0.000001916 0.000001222 0.000001250 7 7 -0.000003030 0.000002107 0.000001835 8 7 0.000000620 -0.000000889 -0.000000589 9 7 0.000001286 0.000001212 0.000000157 10 6 -0.000002612 0.000002420 0.000001587 11 6 -0.000002357 0.000001156 0.000001051 12 6 -0.000001531 -0.000000300 0.000000330 13 6 -0.000000044 0.000000013 0.000000050 14 6 0.000000544 -0.000001120 -0.000000580 15 6 0.000001842 -0.000000879 -0.000000884 16 6 0.000000317 -0.000001543 -0.000000839 17 6 0.000000175 -0.000002654 -0.000001197 18 6 0.000000351 -0.000001537 -0.000000550 19 6 0.000001079 0.000000830 -0.000000063 20 6 0.000000645 -0.000000910 -0.000000612 21 6 0.000000214 -0.000001460 -0.000000599 22 6 0.000000441 -0.000000920 -0.000000504 23 6 0.000000955 0.000000191 -0.000000176 24 6 0.000001363 0.000000707 0.000000001 25 6 0.000001237 0.000000151 -0.000000264 26 6 0.000000003 0.000000408 0.000000201 27 6 0.000000547 0.000001489 0.000000437 28 6 0.000000471 0.000001901 0.000000617 29 6 0.000000107 0.000001157 0.000000483 30 6 -0.000000398 0.000000098 0.000000135 31 6 -0.000000490 -0.000000213 0.000000010 32 1 -0.000002853 0.000002934 0.000002027 33 1 -0.000002579 0.000000783 0.000001086 34 1 0.000000502 0.000000567 0.000000104 35 1 0.000000122 -0.000001726 -0.000000754 36 1 0.000000027 -0.000003303 -0.000001394 37 1 -0.000000282 -0.000002274 -0.000000868 38 1 0.000000040 -0.000001281 -0.000000569 39 1 0.000001818 0.000001561 0.000000119 40 1 0.000001533 0.000000554 -0.000000217 41 1 0.000000872 0.000002037 0.000000607 42 1 0.000000121 0.000001512 0.000000609 43 1 -0.000000815 -0.000000462 0.000000043 44 1 -0.000001833 -0.000000906 0.000000158 45 1 -0.000001471 -0.000000574 0.000000191 46 1 0.000002274 -0.000000191 -0.000000723 47 1 0.000002300 -0.000001627 -0.000001325 48 1 0.000001953 -0.000000610 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -5.37D-11 DEPred=-3.61D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.05025609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319092D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 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-0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.929965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947402 6.664825 2 9 0 -2.011686 10.803048 2.889755 3 9 0 2.350267 9.529783 -0.057527 4 8 0 1.107040 8.410702 4.442018 5 7 0 1.134209 11.170567 5.057568 6 7 0 2.182576 10.901275 5.861204 7 7 0 2.702036 12.555244 4.412899 8 7 0 -0.483029 7.355940 6.490643 9 7 0 3.712634 4.225085 12.039488 10 6 0 3.095503 11.755748 5.439674 11 6 0 1.462528 12.152721 4.199063 12 6 0 -0.086757 10.392906 5.137862 13 6 0 -0.045007 9.172796 4.182606 14 6 0 -1.330217 8.307878 4.366045 15 6 0 -1.303476 7.079286 3.446907 16 6 0 -1.463204 7.860777 5.798680 17 6 0 -2.194696 7.255928 8.035765 18 6 0 -0.875983 7.013163 7.769645 19 6 0 2.938061 4.698381 11.320591 20 6 0 0.107490 6.424504 8.696827 21 6 0 -0.142956 6.372174 10.074309 22 6 0 0.779628 5.803996 10.938438 23 6 0 1.975767 5.285856 10.427732 24 6 0 2.242384 5.340248 9.055391 25 6 0 1.310168 5.907514 8.199309 26 6 0 0.060981 9.664509 2.744027 27 6 0 1.175199 9.353321 1.965702 28 6 0 1.265691 9.842703 0.671718 29 6 0 0.286424 10.641191 0.103394 30 6 0 -0.830070 10.957688 0.870889 31 6 0 -0.920391 10.467507 2.162832 32 1 0 4.075845 11.808478 5.891487 33 1 0 0.775068 12.536825 3.457755 34 1 0 0.974047 7.975508 5.303727 35 1 0 -2.195506 8.928123 4.118691 36 1 0 -2.751211 7.051410 8.938315 37 1 0 -1.057026 6.792806 10.479339 38 1 0 0.584450 5.766614 12.004081 39 1 0 3.171364 4.937441 8.667963 40 1 0 1.505795 5.947143 7.134040 41 1 0 1.965574 8.736575 2.373481 42 1 0 0.399759 11.002871 -0.911428 43 1 0 -1.629397 11.578467 0.483740 44 1 0 -0.934985 11.038170 4.903590 45 1 0 -0.171386 10.052858 6.171522 46 1 0 -0.415506 6.478922 3.655514 47 1 0 -2.191305 6.465045 3.611132 48 1 0 -1.283013 7.385914 2.398732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828141 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660591 4.226025 4.800402 0.000000 5 N 5.455233 3.838117 5.507737 2.827807 0.000000 6 N 5.987369 5.141107 6.077868 3.061669 1.348118 7 N 7.641762 5.254458 5.409423 4.440955 2.188837 8 N 2.555512 5.213994 7.458666 2.799591 4.384124 9 N 9.343840 12.639425 13.279068 9.057046 10.180138 10 C 7.260199 5.787322 5.977416 4.017291 2.082093 11 C 6.584101 3.950451 5.078034 3.766709 1.345158 12 C 4.072486 2.987901 5.803114 2.416295 1.449815 13 C 4.022182 2.863042 4.882981 1.405451 2.479355 14 C 2.842615 2.978205 5.882772 2.440607 3.840129 15 C 3.723277 3.831237 5.624574 2.928054 5.027437 16 C 1.734137 4.173684 7.184936 2.957889 4.272062 17 C 1.716966 6.252757 9.556593 5.014976 5.939332 18 C 2.539539 6.282227 8.832139 4.118082 5.355394 19 C 8.188733 11.525881 12.375359 8.027997 9.185234 20 C 3.984525 7.575265 9.555706 4.800780 6.068235 21 C 4.696683 8.645381 10.901411 6.118889 7.058571 22 C 6.071702 9.877411 11.715786 7.007538 7.969344 23 C 6.755380 10.156785 11.317766 6.807946 8.011037 24 C 6.293532 9.271157 10.030409 5.656846 7.155645 25 C 4.977563 7.949360 9.076231 4.519342 6.131984 26 C 5.240787 2.369274 3.620454 2.355725 2.961841 27 C 6.417432 3.621024 2.346354 2.650531 3.586600 28 C 7.575731 4.072242 1.343883 4.036206 4.584342 29 C 7.801789 3.615427 2.349589 4.946933 5.053991 30 C 6.868850 2.344345 3.607687 4.795049 4.629471 31 C 5.548991 1.353488 4.062822 3.679077 3.618726 32 H 8.065478 6.861437 6.600063 4.739161 3.123391 33 H 6.732131 3.330856 4.886794 4.254864 2.134255 34 H 4.165822 4.768317 5.749156 0.974487 3.208528 35 H 2.834383 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155890 10.634500 6.078690 6.864703 37 H 4.417751 8.636851 11.407288 6.614380 7.304923 38 H 6.771131 10.732032 12.757818 8.028020 8.818105 39 H 7.120632 9.729184 9.894341 5.846673 7.485774 40 H 4.918509 7.346185 8.078804 3.670846 5.633291 41 H 6.582531 4.511701 2.585917 2.263210 3.717500 42 H 8.834249 4.505995 2.589134 5.989905 6.016349 43 H 7.291712 2.556625 4.508636 5.761144 5.359460 44 H 4.094853 2.295668 6.138468 3.359539 2.079136 45 H 3.531240 3.836597 6.740430 2.705963 2.048108 46 H 4.207415 4.672499 5.544721 2.582346 5.136040 47 H 3.481093 4.401241 6.593751 3.918550 5.940805 48 H 4.619234 3.528296 4.881610 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480072 6.441616 0.000000 9 N 9.224087 11.339212 7.628599 0.000000 10 C 1.319563 1.359513 5.767906 10.032412 0.000000 11 C 2.201658 1.320655 5.660887 11.374650 2.088853 12 C 2.435474 3.602588 3.348165 10.005490 3.474939 13 C 3.281380 4.363512 2.969826 10.016502 4.256132 14 C 4.615292 5.856737 2.477464 10.048944 5.712046 15 C 5.708676 6.852983 3.164491 10.350859 6.722457 16 C 4.747658 6.427102 1.301697 8.885676 6.006787 17 C 6.097359 8.073778 2.308074 7.753216 7.414464 18 C 5.302296 7.401663 1.381215 6.860055 6.610111 19 C 8.297684 10.464331 6.488056 1.157923 9.187840 20 C 5.691065 7.916418 2.466482 5.385898 6.925275 21 C 6.608413 8.853017 3.731770 4.830890 7.807069 22 C 7.329994 9.584240 4.877060 3.508247 8.427516 23 C 7.240779 9.463070 5.082479 2.596093 8.245850 24 C 6.413378 8.591866 4.250743 3.508570 7.413491 25 C 5.582605 7.776021 2.869326 4.832121 6.708565 26 C 3.968318 4.256366 4.434249 11.372225 4.565973 27 C 4.311137 4.309561 5.216737 11.585273 4.639795 28 C 5.375129 4.839153 6.565204 12.913999 5.453563 29 C 6.067571 5.298171 7.223703 13.977685 6.132621 30 C 5.829448 5.251076 6.683911 13.809479 6.076250 31 C 4.847114 4.747992 5.348185 12.569053 5.340848 32 H 2.099620 2.152030 6.400580 9.769222 1.080735 33 H 3.229964 2.150778 6.133742 12.302864 3.150000 34 H 3.214255 4.975289 1.978814 8.181443 4.336966 35 H 5.108550 6.101515 3.321219 10.943662 6.142901 36 H 6.973689 8.972708 3.350893 7.706276 8.279816 37 H 6.978661 9.172673 4.068942 5.637102 8.201982 38 H 8.164171 10.401716 5.836391 3.487564 9.233989 39 H 6.665052 8.738235 4.893307 3.488210 7.544330 40 H 5.159609 7.245867 2.520732 5.647924 6.256032 41 H 4.110623 4.391336 4.985262 10.809138 4.449009 42 H 7.004092 6.004898 8.298800 14.987987 6.940486 43 H 6.626224 5.929055 7.431472 14.701865 6.849626 44 H 3.264193 3.971173 4.035074 10.905941 4.128818 45 H 2.521358 4.196575 2.733556 9.136826 3.756062 46 H 5.583216 6.871273 2.968447 9.613134 6.584474 47 H 6.623730 7.853543 3.464605 10.531434 7.699703 48 H 6.029659 6.830773 4.169485 11.308913 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550137 0.000000 14 C 4.755010 2.547397 1.559967 0.000000 15 C 5.827199 3.914053 2.551035 1.534591 0.000000 16 C 5.435023 2.956851 2.518804 1.506661 2.483360 17 C 7.216242 4.762550 4.810653 3.914175 4.677937 18 C 6.680774 4.355665 4.268651 3.669756 4.344328 19 C 10.414439 8.933268 8.936997 8.922576 9.254958 20 C 7.408001 5.334058 5.287207 4.936575 5.475511 21 C 8.397073 6.366942 6.524205 6.143355 6.765299 22 C 9.283956 7.446838 7.594083 7.342834 7.879640 23 C 9.285126 7.636667 7.628462 7.536988 7.918443 24 C 8.402492 6.804504 6.607920 6.600020 6.859480 25 C 7.418072 5.607370 5.350931 5.237107 5.548829 26 C 3.205099 2.506558 1.523983 2.531170 3.006519 27 C 3.592645 3.568735 2.536958 3.623770 3.675463 28 C 4.221029 4.698753 3.806972 4.768908 4.683883 29 C 4.521332 5.054382 4.348103 5.121335 5.137511 30 C 4.214363 4.367901 3.843128 4.414494 4.679955 31 C 3.558719 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181555 6.618661 7.568244 33 H 1.081515 2.856903 3.537601 4.810531 5.839965 34 H 4.348334 2.645114 1.931031 2.509850 3.072150 35 H 4.877059 2.762449 2.165317 1.092984 2.159909 36 H 8.138765 5.719122 5.868611 4.950110 5.679109 37 H 8.632422 6.514101 6.807157 6.304160 7.042578 38 H 10.122830 8.306506 8.554166 8.274271 8.860733 39 H 8.657451 7.269048 6.957133 7.080294 7.202161 40 H 6.864776 5.126963 4.639050 4.612789 4.771656 41 H 3.905874 3.820641 2.739645 3.875091 3.819102 42 H 5.344974 6.099399 5.431038 6.173130 6.106604 43 H 4.867586 5.044417 4.688193 5.085131 5.397149 44 H 2.736175 1.091211 2.188950 2.810632 4.234438 45 H 3.312053 1.091443 2.178593 2.765427 4.188948 46 H 6.001204 4.198179 2.769847 2.164863 1.091992 47 H 6.785707 4.710426 3.502155 2.169655 1.092017 48 H 5.788060 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539910 4.939346 3.765102 2.455014 2.421146 25 C 4.155700 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236331 5.758851 10.319761 6.777582 27 C 4.886776 7.252649 6.585548 10.596702 7.417952 28 C 6.136827 8.537849 7.935593 11.944010 8.799312 29 C 6.574815 8.974323 8.560676 12.968180 9.573900 30 C 5.854472 8.179284 7.946963 12.750452 9.092529 31 C 4.506560 6.813915 6.585653 11.490650 7.752129 32 H 6.802502 8.040108 7.144447 9.017939 7.252927 33 H 5.688165 7.593783 7.199250 11.311231 8.077995 34 H 2.489646 4.245322 3.229469 7.127382 3.830100 35 H 2.120816 4.259074 4.328704 9.803652 5.703616 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734928 2.724660 4.588577 2.160808 38 H 6.861880 5.068455 4.649429 2.673530 3.405618 39 H 6.185297 5.879597 4.636444 2.673578 3.405806 40 H 3.776259 4.027364 2.685751 4.597608 2.150682 41 H 4.924991 7.180642 6.337443 9.864255 6.984472 42 H 7.639957 10.041068 9.638792 13.993279 10.647320 43 H 6.488254 8.719919 8.630993 13.624779 9.850630 44 H 3.343057 5.069787 4.941501 9.816890 6.063111 45 H 2.571580 3.923264 3.505738 8.053074 4.429435 46 H 2.756874 4.791227 4.174150 8.553955 5.068661 47 H 2.695100 4.494762 4.395877 9.426943 5.581254 48 H 3.437675 5.711760 5.399196 10.229363 6.521028 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038289 9.086714 9.048664 7.955567 6.740591 27 C 8.739238 9.657338 9.422905 8.216284 7.123879 28 C 10.121145 11.043231 10.791148 9.566190 8.494252 29 C 10.854862 11.876021 11.752679 10.586029 9.433959 30 C 10.305436 11.423975 11.461922 10.391423 9.153721 31 C 8.942463 10.082146 10.175747 9.154195 7.887204 32 H 8.052807 8.508265 8.217813 7.430334 6.913494 33 H 9.089801 10.064374 10.129107 9.234569 8.168013 34 H 5.155272 6.041791 5.873083 4.756916 3.574069 35 H 6.798179 8.069730 8.394619 7.545775 6.169706 36 H 2.924865 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327007 9.130442 8.762336 7.500638 6.509487 42 H 11.934166 12.945730 12.796273 11.610255 10.478408 43 H 11.013356 12.183950 12.307605 11.286242 10.016524 44 H 7.009648 8.170426 8.489861 7.733009 6.498162 45 H 5.364699 6.456062 6.741654 6.029235 4.846731 46 H 6.425466 7.411130 7.280421 6.125326 4.893927 47 H 6.780636 7.934283 8.075953 7.110746 5.798493 48 H 7.825719 8.926563 8.915982 7.805400 6.523568 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533736 5.463820 6.245576 7.016003 7.070944 33 H 3.044590 3.538506 3.906534 3.883805 3.429580 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287381 8.326634 9.605387 10.008476 9.166961 37 H 8.326564 9.166301 10.530257 11.147877 10.474735 38 H 10.060626 10.676259 12.062381 12.863773 12.365115 39 H 8.192232 8.270730 9.572519 10.686790 10.632460 40 H 5.931147 6.198634 7.549479 8.541132 8.353974 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347508 3.694317 4.800467 5.516770 5.290118 47 H 4.007646 4.731060 5.656814 5.990288 5.435599 48 H 2.667873 3.178209 3.938818 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376790 0.000000 33 H 2.972117 4.165174 0.000000 34 H 4.434431 4.965710 4.924715 0.000000 35 H 2.796606 7.125244 4.720580 3.515374 0.000000 36 H 7.805690 8.861240 8.518273 5.285995 5.201889 37 H 9.093206 8.517730 9.254889 5.684277 6.805407 38 H 11.009683 9.276733 10.904667 7.065815 8.938829 39 H 9.467884 7.465793 9.520459 5.037473 8.088555 40 H 7.143737 6.519536 7.581091 2.783355 5.628339 41 H 3.371838 5.125055 4.127330 3.185701 4.516307 42 H 3.388287 7.774462 4.645819 6.937066 6.028439 43 H 2.134542 7.864249 3.942672 6.556791 4.534057 44 H 2.799575 5.165050 2.694567 3.631035 2.580170 45 H 4.099090 4.604302 3.798737 2.525959 3.094545 46 H 4.288569 7.319561 6.176955 2.624354 3.062927 47 H 4.442128 8.545728 6.759394 3.894333 2.514833 48 H 3.111810 7.776617 5.647045 3.725713 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304755 0.000000 38 H 4.709167 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866751 10.172346 7.450359 5.536718 42 H 11.070687 12.230962 13.937821 11.672016 9.566256 43 H 9.655701 11.096944 13.091868 11.581539 9.261087 44 H 5.955833 7.009065 8.973012 8.261447 6.070492 45 H 4.829010 5.474448 7.277493 6.601037 4.538311 46 H 5.804416 6.861097 8.438356 6.353459 4.009280 47 H 5.388525 6.968952 8.867593 7.527505 5.132996 48 H 6.710711 8.105495 9.918279 8.070920 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966341 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522804 6.479794 6.126912 4.755449 4.377546 47 H 4.896046 6.910790 6.020250 4.915512 4.848512 48 H 3.518273 5.183750 4.622195 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933724920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000007 0.000008 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2069 701. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000125 -0.000002966 -0.000001245 2 9 -0.000000897 -0.000001318 -0.000000275 3 9 0.000001061 0.000002893 0.000000891 4 8 0.000000502 0.000000862 0.000000183 5 7 -0.000001759 0.000000612 0.000000783 6 7 -0.000002183 0.000001509 0.000001206 7 7 -0.000002787 0.000002047 0.000001623 8 7 0.000000446 -0.000000769 -0.000000502 9 7 0.000001276 0.000001288 0.000000149 10 6 -0.000002650 0.000002267 0.000001643 11 6 -0.000002706 0.000001439 0.000001515 12 6 -0.000001410 -0.000000304 0.000000240 13 6 -0.000000300 -0.000000154 -0.000000007 14 6 0.000000550 -0.000000971 -0.000000630 15 6 0.000001823 -0.000000858 -0.000000878 16 6 0.000000780 -0.000001662 -0.000000657 17 6 0.000000195 -0.000002656 -0.000001155 18 6 0.000000596 -0.000001565 -0.000000888 19 6 0.000001246 0.000000652 0.000000111 20 6 0.000000626 -0.000000917 -0.000000596 21 6 0.000000155 -0.000001492 -0.000000720 22 6 0.000000195 -0.000000804 -0.000000423 23 6 0.000001033 0.000000186 -0.000000265 24 6 0.000001415 0.000000730 -0.000000161 25 6 0.000001133 0.000000271 -0.000000274 26 6 -0.000000041 0.000000352 0.000000165 27 6 0.000000518 0.000001467 0.000000478 28 6 0.000000554 0.000001852 0.000000653 29 6 0.000000111 0.000001193 0.000000425 30 6 -0.000000456 0.000000134 0.000000199 31 6 -0.000000600 -0.000000241 0.000000071 32 1 -0.000002801 0.000002925 0.000002001 33 1 -0.000002615 0.000000865 0.000001064 34 1 0.000000451 0.000000532 0.000000154 35 1 0.000000149 -0.000001728 -0.000000766 36 1 -0.000000036 -0.000003287 -0.000001386 37 1 -0.000000254 -0.000002342 -0.000000855 38 1 0.000000038 -0.000001312 -0.000000507 39 1 0.000001856 0.000001579 0.000000134 40 1 0.000001559 0.000000547 -0.000000148 41 1 0.000000863 0.000002024 0.000000588 42 1 0.000000128 0.000001528 0.000000584 43 1 -0.000000797 -0.000000445 0.000000043 44 1 -0.000001905 -0.000000892 0.000000133 45 1 -0.000001473 -0.000000590 0.000000166 46 1 0.000002295 -0.000000218 -0.000000715 47 1 0.000002295 -0.000001646 -0.000001333 48 1 0.000001947 -0.000000618 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000062 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 5.05D-11 DEPred=-5.93D-12 R=-8.51D+00 Trust test=-8.51D+00 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.01582171D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 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2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 -0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12096 -0.00000 0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23658 -0.00000 0.00000 -0.00002 -0.00002 1.23656 D6 -0.88326 -0.00000 0.00000 -0.00002 -0.00002 -0.88328 D7 -2.98143 0.00000 0.00000 -0.00002 -0.00002 -2.98145 D8 0.00623 -0.00000 0.00000 -0.00001 -0.00001 0.00622 D9 3.08469 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00001 0.00001 -0.00746 D11 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D12 -3.07918 0.00000 0.00000 0.00000 0.00000 -3.07918 D13 0.07110 0.00000 0.00000 -0.00000 -0.00000 0.07110 D14 -1.57218 0.00000 0.00000 0.00002 0.00002 -1.57216 D15 2.57282 0.00000 0.00000 0.00002 0.00002 2.57284 D16 0.52017 0.00000 0.00000 0.00002 0.00002 0.52019 D17 1.49264 0.00000 0.00000 0.00003 0.00003 1.49267 D18 -0.64555 0.00000 0.00000 0.00003 0.00003 -0.64552 D19 -2.69820 0.00000 0.00000 0.00003 0.00003 -2.69817 D20 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00507 -0.00000 0.00000 -0.00001 -0.00001 0.00506 D25 3.13754 0.00000 0.00000 -0.00000 -0.00000 3.13754 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12766 -0.00000 0.00000 0.00001 0.00001 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D30 0.94785 0.00000 0.00000 0.00001 0.00001 0.94785 D31 3.07488 -0.00000 0.00000 0.00001 0.00001 3.07488 D32 -1.09269 -0.00000 0.00000 0.00001 0.00001 -1.09269 D33 3.06850 0.00000 0.00000 0.00001 0.00001 3.06851 D34 -1.08765 -0.00000 0.00000 0.00001 0.00001 -1.08764 D35 1.02797 0.00000 0.00000 0.00001 0.00001 1.02797 D36 -1.10953 0.00000 0.00000 0.00001 0.00001 -1.10953 D37 1.01750 -0.00000 0.00000 0.00001 0.00001 1.01751 D38 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D39 -1.00977 0.00000 0.00000 -0.00000 -0.00000 -1.00977 D40 1.11330 0.00000 0.00000 -0.00000 -0.00000 1.11330 D41 -3.10512 0.00000 0.00000 -0.00000 -0.00000 -3.10512 D42 -3.12545 0.00000 0.00000 -0.00000 -0.00000 -3.12546 D43 -1.00239 0.00000 0.00000 -0.00000 -0.00000 -1.00239 D44 1.06238 0.00000 0.00000 -0.00000 -0.00000 1.06238 D45 1.05334 0.00000 0.00000 -0.00000 -0.00000 1.05334 D46 -3.10678 0.00000 0.00000 -0.00000 -0.00000 -3.10678 D47 -1.04201 0.00000 0.00000 -0.00000 -0.00000 -1.04202 D48 -0.02092 0.00000 0.00000 0.00000 0.00000 -0.02091 D49 -3.13087 0.00000 0.00000 0.00000 0.00000 -3.13086 D50 2.04806 0.00000 0.00000 0.00000 0.00000 2.04807 D51 -1.06189 0.00000 0.00000 0.00000 0.00000 -1.06188 D52 -2.12303 0.00000 0.00000 0.00000 0.00000 -2.12303 D53 1.05020 0.00000 0.00000 0.00000 0.00000 1.05021 D54 1.01284 -0.00000 0.00000 -0.00000 -0.00000 1.01284 D55 3.10673 -0.00000 0.00000 -0.00000 -0.00000 3.10673 D56 -1.08296 -0.00000 0.00000 -0.00000 -0.00000 -1.08296 D57 -1.11989 0.00000 0.00000 -0.00000 -0.00000 -1.11989 D58 0.97399 0.00000 0.00000 -0.00000 -0.00000 0.97399 D59 3.06749 0.00000 0.00000 -0.00000 -0.00000 3.06749 D60 3.09460 0.00000 0.00000 -0.00000 -0.00000 3.09460 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.35107 0.00000 0.00000 0.00005 0.00005 2.35112 D64 -0.81288 0.00000 0.00000 0.00004 0.00004 -0.81283 D65 -1.79298 0.00000 0.00000 0.00005 0.00005 -1.79293 D66 1.32626 0.00000 0.00000 0.00004 0.00004 1.32631 D67 0.28806 0.00000 0.00000 0.00005 0.00005 0.28811 D68 -2.87589 0.00000 0.00000 0.00004 0.00004 -2.87584 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14014 -0.00000 0.00000 -0.00001 -0.00001 -3.14015 D71 3.10499 0.00000 0.00000 0.00000 0.00000 3.10499 D72 -0.02259 -0.00000 0.00000 -0.00000 -0.00000 -0.02260 D73 2.86147 0.00000 0.00000 0.00002 0.00002 2.86149 D74 -0.28129 0.00000 0.00000 0.00002 0.00002 -0.28127 D75 -0.29480 0.00000 0.00000 0.00003 0.00003 -0.29477 D76 2.84563 0.00000 0.00000 0.00003 0.00003 2.84565 D77 3.12907 0.00000 0.00000 0.00000 0.00000 3.12908 D78 -0.03086 0.00000 0.00000 0.00000 0.00000 -0.03085 D79 -0.01136 0.00000 0.00000 0.00000 0.00000 -0.01135 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13250 -0.00000 0.00000 -0.00000 -0.00000 -3.13251 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D84 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01586 -0.00000 0.00000 -0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D92 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D95 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.997683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947339 6.664799 2 9 0 -2.011666 10.803082 2.889783 3 9 0 2.350242 9.529767 -0.057544 4 8 0 1.107028 8.410665 4.441998 5 7 0 1.134239 11.170532 5.057574 6 7 0 2.182621 10.901206 5.861177 7 7 0 2.702063 12.555213 4.412910 8 7 0 -0.483037 7.355945 6.490640 9 7 0 3.712661 4.225193 12.039521 10 6 0 3.095547 11.755681 5.439650 11 6 0 1.462545 12.152712 4.199094 12 6 0 -0.086734 10.392880 5.137871 13 6 0 -0.045008 9.172779 4.182602 14 6 0 -1.330230 8.307881 4.366041 15 6 0 -1.303517 7.079299 3.446888 16 6 0 -1.463216 7.860764 5.798672 17 6 0 -2.194718 7.255869 8.035740 18 6 0 -0.875996 7.013143 7.769634 19 6 0 2.938080 4.698464 11.320615 20 6 0 0.107484 6.424506 8.696823 21 6 0 -0.142990 6.372134 10.074299 22 6 0 0.779603 5.803984 10.938437 23 6 0 1.975778 5.285910 10.427746 24 6 0 2.242421 5.340342 9.055411 25 6 0 1.310197 5.907582 8.199321 26 6 0 0.060979 9.664505 2.744028 27 6 0 1.175185 9.353305 1.965691 28 6 0 1.265677 9.842699 0.671712 29 6 0 0.286421 10.641212 0.103404 30 6 0 -0.830062 10.957722 0.870910 31 6 0 -0.920383 10.467529 2.162848 32 1 0 4.075901 11.808387 5.891440 33 1 0 0.775070 12.536848 3.457816 34 1 0 0.974038 7.975478 5.303712 35 1 0 -2.195511 8.928143 4.118699 36 1 0 -2.751240 7.051329 8.938282 37 1 0 -1.057088 6.792714 10.479318 38 1 0 0.584403 5.766572 12.004074 39 1 0 3.171428 4.937586 8.667995 40 1 0 1.505847 5.947241 7.134058 41 1 0 1.965551 8.736541 2.373458 42 1 0 0.399756 11.002901 -0.911415 43 1 0 -1.629379 11.578521 0.483773 44 1 0 -0.934958 11.038156 4.903614 45 1 0 -0.171357 10.052822 6.171528 46 1 0 -0.415554 6.478918 3.655481 47 1 0 -2.191354 6.465069 3.611114 48 1 0 -1.283059 7.385937 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455281 3.838105 5.507740 2.827816 0.000000 6 N 5.987427 5.141095 6.077845 3.061661 1.348118 7 N 7.641809 5.254438 5.409442 4.440976 2.188837 8 N 2.555512 5.213984 7.458665 2.799585 4.384100 9 N 9.343842 12.639393 13.279069 9.057033 10.180058 10 C 7.260255 5.787304 5.977401 4.017294 2.082093 11 C 6.584143 3.950435 5.078071 3.766738 1.345158 12 C 4.072529 2.987897 5.803116 2.416296 1.449815 13 C 4.022200 2.863042 4.882980 1.405451 2.479357 14 C 2.842613 2.978208 5.882770 2.440607 3.840129 15 C 3.723246 3.831240 5.624570 2.928055 5.027439 16 C 1.734138 4.173687 7.184935 2.957889 4.272067 17 C 1.716966 6.252767 9.556596 5.014984 5.939361 18 C 2.539540 6.282223 8.832141 4.118083 5.355389 19 C 8.188735 11.525852 12.375360 8.027986 9.185162 20 C 3.984526 7.575251 9.555707 4.800776 6.068206 21 C 4.696681 8.645375 10.901426 6.118902 7.058574 22 C 6.071701 9.877398 11.715799 7.007546 7.969325 23 C 6.755382 10.156760 11.317767 6.807936 8.010975 24 C 6.293536 9.271124 10.030397 5.656817 7.155549 25 C 4.977567 7.949332 9.076218 4.519311 6.131898 26 C 5.240800 2.369273 3.620454 2.355725 2.961840 27 C 6.417438 3.621024 2.346354 2.650531 3.586604 28 C 7.575737 4.072242 1.343883 4.036205 4.584343 29 C 7.801798 3.615427 2.349590 4.946932 5.053986 30 C 6.868863 2.344345 3.607688 4.795048 4.629462 31 C 5.549008 1.353487 4.062822 3.679077 3.618718 32 H 8.065537 6.861418 6.600032 4.739157 3.123391 33 H 6.732164 3.330841 4.886866 4.254903 2.134255 34 H 4.165834 4.768315 5.749158 0.974487 3.208523 35 H 2.834387 2.249318 6.202163 3.358433 4.122745 36 H 2.452841 7.155903 10.634503 6.078700 6.864741 37 H 4.417746 8.636858 11.407314 6.614408 7.304965 38 H 6.771127 10.732023 12.757839 8.028036 8.818105 39 H 7.120637 9.729144 9.894317 5.846629 7.485646 40 H 4.918517 7.346152 8.078776 3.670789 5.633174 41 H 6.582534 4.511701 2.585917 2.263209 3.717509 42 H 8.834256 4.505995 2.589134 5.989905 6.016344 43 H 7.291728 2.556625 4.508636 5.761144 5.359449 44 H 4.094895 2.295664 6.138474 3.359540 2.079135 45 H 3.531294 3.836597 6.740429 2.705961 2.048109 46 H 4.207385 4.672501 5.544715 2.582346 5.136046 47 H 3.481043 4.401245 6.593748 3.918550 5.940807 48 H 4.619206 3.528299 4.881608 3.307201 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480048 6.441600 0.000000 9 N 9.223996 11.339124 7.628602 0.000000 10 C 1.319563 1.359513 5.767887 10.032317 0.000000 11 C 2.201658 1.320655 5.660870 11.374572 2.088853 12 C 2.435475 3.602588 3.348136 10.005425 3.474940 13 C 3.281372 4.363519 2.969814 10.016480 4.256129 14 C 4.615289 5.856741 2.477467 10.048950 5.712045 15 C 5.708671 6.852993 3.164514 10.350908 6.722456 16 C 4.747665 6.427110 1.301697 8.885678 6.006796 17 C 6.097401 8.073810 2.308073 7.753218 7.414506 18 C 5.302299 7.401665 1.381215 6.860056 6.610117 19 C 8.297601 10.464253 6.488059 1.157923 9.187756 20 C 5.691038 7.916395 2.466482 5.385899 6.925252 21 C 6.608430 8.853028 3.731772 4.830890 7.807090 22 C 7.329986 9.584229 4.877062 3.508247 8.427511 23 C 7.240710 9.463007 5.082481 2.596094 8.245782 24 C 6.413260 8.591766 4.250744 3.508572 7.413375 25 C 5.582501 7.775937 2.869326 4.832122 6.708466 26 C 3.968302 4.256371 4.434243 11.372207 4.565961 27 C 4.311118 4.309577 5.216734 11.585265 4.639783 28 C 5.375107 4.839163 6.565202 12.913992 5.453545 29 C 6.067548 5.298168 7.223700 13.977672 6.132598 30 C 5.829427 5.251062 6.683906 13.809459 6.076227 31 C 4.847097 4.747981 5.348178 12.569030 5.340830 32 H 2.099620 2.152030 6.400562 9.769118 1.080735 33 H 3.229964 2.150778 6.133728 12.302793 3.150000 34 H 3.214237 4.975296 1.978810 8.181431 4.336959 35 H 5.108546 6.101511 3.321216 10.943658 6.142896 36 H 6.973744 8.972750 3.350893 7.706280 8.279871 37 H 6.978728 9.172727 4.068945 5.637100 8.202053 38 H 8.164187 10.401726 5.836393 3.487564 9.234010 39 H 6.664888 8.738095 4.893306 3.488212 7.544163 40 H 5.159459 7.245749 2.520732 5.647924 6.255888 41 H 4.110606 4.391364 4.985260 10.809136 4.449004 42 H 7.004068 6.004893 8.298797 14.987976 6.940461 43 H 6.626204 5.929034 7.431467 14.701841 6.849601 44 H 3.264197 3.971168 4.035042 10.905870 4.128819 45 H 2.521366 4.196575 2.733519 9.136750 3.756067 46 H 5.583211 6.871288 2.968477 9.613197 6.584476 47 H 6.623726 7.853551 3.464633 10.531500 7.699704 48 H 6.029650 6.830782 4.169505 11.308962 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339609 1.550138 0.000000 14 C 4.755017 2.547396 1.559966 0.000000 15 C 5.827215 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956852 2.518805 1.506662 2.483360 17 C 7.216266 4.762571 4.810662 3.914174 4.677924 18 C 6.680771 4.355655 4.268650 3.669758 4.344339 19 C 10.414369 8.933208 8.936976 8.922582 9.255004 20 C 7.407975 5.334028 5.287197 4.936577 5.475536 21 C 8.397074 6.366936 6.524209 6.143359 6.765314 22 C 9.283937 7.446816 7.594081 7.342839 7.879664 23 C 9.285068 7.636614 7.628444 7.536993 7.918484 24 C 8.402405 6.804427 6.607887 6.600024 6.859532 25 C 7.417997 5.607298 5.350899 5.237110 5.548877 26 C 3.205118 2.506559 1.523983 2.531169 3.006518 27 C 3.592679 3.568737 2.536957 3.623768 3.675461 28 C 4.221059 4.698754 3.806972 4.768906 4.683881 29 C 4.521347 5.054382 4.348103 5.121335 5.137510 30 C 4.214363 4.367899 3.843128 4.414495 4.679956 31 C 3.558720 3.090519 2.553833 3.112252 3.643577 32 H 3.132447 4.460836 5.181549 6.618658 7.568239 33 H 1.081515 2.856902 3.537626 4.810543 5.839990 34 H 4.348345 2.645104 1.931029 2.509855 3.072164 35 H 4.877057 2.762446 2.165316 1.092984 2.159909 36 H 8.138796 5.719150 5.868623 4.950109 5.679092 37 H 8.632459 6.514126 6.807177 6.304165 7.042580 38 H 10.122828 8.306497 8.554171 8.274275 8.860752 39 H 8.657332 7.268950 6.957088 7.080298 7.202223 40 H 6.864675 5.126869 4.639002 4.612794 4.771718 41 H 3.905917 3.820643 2.739645 3.875088 3.819098 42 H 5.344988 6.099399 5.431038 6.173129 6.106603 43 H 4.867576 5.044415 4.688193 5.085133 5.397150 44 H 2.736166 1.091211 2.188949 2.810627 4.234434 45 H 3.312050 1.091443 2.178593 2.765427 4.188948 46 H 6.001226 4.198179 2.769847 2.164863 1.091992 47 H 6.785719 4.710426 3.502155 2.169655 1.092017 48 H 5.788077 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401043 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722156 1.400442 26 C 3.861023 6.236338 5.758851 10.319745 6.777575 27 C 4.886776 7.252653 6.585549 10.596695 7.417950 28 C 6.136826 8.537853 7.935594 11.944004 8.799310 29 C 6.574815 8.974328 8.560677 12.968168 9.573896 30 C 5.854474 8.179290 7.946962 12.750433 9.092522 31 C 4.506562 6.813923 6.585651 11.490628 7.752120 32 H 6.802510 8.040156 7.144456 9.017848 7.252908 33 H 5.688171 7.593798 7.199244 11.311166 8.077969 34 H 2.489649 4.245331 3.229471 7.127370 3.830095 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818104 2.734921 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673531 3.405619 39 H 6.185298 5.879601 4.636446 2.673579 3.405806 40 H 3.776263 4.027372 2.685755 4.597608 2.150682 41 H 4.924989 7.180645 6.337444 9.864253 6.984473 42 H 7.639958 10.041072 9.638793 13.993269 10.647317 43 H 6.488256 8.719927 8.630992 13.624757 9.850622 44 H 3.343053 5.069803 4.941486 9.816824 6.063076 45 H 2.571583 3.923292 3.505725 8.053002 4.429395 46 H 2.756875 4.791216 4.174165 8.554014 5.068694 47 H 2.695099 4.494741 4.395889 9.427004 5.581285 48 H 3.437675 5.711749 5.399206 10.229409 6.521051 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086714 9.048651 7.955541 6.740567 27 C 8.739249 9.657345 9.422899 8.216264 7.123859 28 C 10.121156 11.043239 10.791143 9.566173 8.494235 29 C 10.854868 11.876024 11.752669 10.586010 9.433941 30 C 10.305438 11.423972 11.461907 10.391399 9.153700 31 C 8.942463 10.082140 10.175729 9.154168 7.887180 32 H 8.052837 8.508266 8.217742 7.430206 6.913387 33 H 9.089795 10.064351 10.129054 9.234494 8.167949 34 H 5.155285 6.041797 5.873073 4.756888 3.574038 35 H 6.798175 8.069727 8.394616 7.545772 6.169704 36 H 2.924861 4.245391 5.261170 5.279948 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327023 9.130455 8.762335 7.500621 6.509468 42 H 11.934173 12.945733 12.796266 11.610238 10.478391 43 H 11.013355 12.183942 12.307587 11.286217 10.016503 44 H 7.009633 8.170395 8.489803 7.732932 6.498092 45 H 5.364689 6.456033 6.741590 6.029143 4.846644 46 H 6.425489 7.411166 7.280475 6.125392 4.893988 47 H 6.780649 7.934310 8.076007 7.110819 5.798560 48 H 7.825734 8.926588 8.916022 7.805450 6.523612 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533718 5.463797 6.245546 7.015970 7.070915 33 H 3.044630 3.538569 3.906598 3.883851 3.429603 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065929 36 H 7.287389 8.326639 9.605391 10.008482 9.166969 37 H 8.326582 9.166325 10.530279 11.147895 10.474748 38 H 10.060632 10.676273 12.062395 12.863781 12.365116 39 H 8.192195 8.270698 9.572490 10.686760 10.632427 40 H 5.931109 6.198598 7.549449 8.541104 8.353945 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917408 4.969039 4.034870 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347506 3.694312 4.800463 5.516767 5.290117 47 H 4.007646 4.731057 5.656813 5.990289 5.435601 48 H 2.667873 3.178209 3.938817 4.281184 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376767 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434431 4.965699 4.924735 0.000000 35 H 2.796607 7.125239 4.720579 3.515376 0.000000 36 H 7.805700 8.861303 8.518291 5.286005 5.201888 37 H 9.093219 8.517815 9.254911 5.684303 6.805405 38 H 11.009682 9.276765 10.904656 7.065829 8.938825 39 H 9.467847 7.465603 9.520361 5.037431 8.088552 40 H 7.143705 6.519379 7.581010 2.783295 5.628340 41 H 3.371838 5.125038 4.127398 3.185703 4.516306 42 H 3.388287 7.774426 4.645863 6.937067 6.028439 43 H 2.134542 7.864218 3.942677 6.556791 4.534059 44 H 2.799576 5.165053 2.694551 3.631025 2.580163 45 H 4.099090 4.604309 3.798729 2.525944 3.094545 46 H 4.288569 7.319558 6.176988 2.624371 3.062927 47 H 4.442130 8.545725 6.759413 3.894346 2.514834 48 H 3.111812 7.776608 5.647076 3.725727 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304740 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294360 4.960114 4.302248 0.000000 40 H 4.753633 4.298165 4.959714 2.479219 0.000000 41 H 8.257419 8.866779 10.172367 7.450328 5.536680 42 H 11.070692 12.230980 13.937830 11.671989 9.566230 43 H 9.655710 11.096954 13.091864 11.581505 9.261060 44 H 5.955855 7.009078 8.972993 8.261352 6.070405 45 H 4.829045 5.474475 7.277479 6.600924 4.538201 46 H 5.804401 6.861107 8.438386 6.353538 4.009358 47 H 5.388496 6.968941 8.867610 7.527595 5.133086 48 H 6.710695 8.105498 9.918299 8.070981 5.680783 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484649 5.966345 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522798 6.479791 6.126912 4.755446 4.377547 47 H 4.896043 6.910791 6.020254 4.915507 4.848513 48 H 3.518272 5.183750 4.622197 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938732576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000034 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3081 1631. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3230 384. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000127 -0.000002943 -0.000001266 2 9 -0.000001062 -0.000001345 -0.000000268 3 9 0.000001013 0.000002923 0.000000929 4 8 0.000000365 0.000000854 0.000000278 5 7 -0.000002208 0.000000971 0.000001183 6 7 -0.000001976 0.000001165 0.000000852 7 7 -0.000003018 0.000002462 0.000001882 8 7 0.000000682 -0.000001039 -0.000000394 9 7 0.000001287 0.000001188 0.000000147 10 6 -0.000002683 0.000002206 0.000001816 11 6 -0.000002365 0.000000738 0.000000773 12 6 -0.000001450 -0.000000154 0.000000436 13 6 0.000000172 0.000000206 0.000000036 14 6 0.000000511 -0.000001292 -0.000000636 15 6 0.000001902 -0.000000842 -0.000000869 16 6 0.000000210 -0.000001504 -0.000000781 17 6 0.000000173 -0.000002718 -0.000001056 18 6 0.000000425 -0.000001399 -0.000000869 19 6 0.000001120 0.000000851 -0.000000020 20 6 0.000000593 -0.000000965 -0.000000509 21 6 0.000000215 -0.000001366 -0.000000654 22 6 0.000000463 -0.000000984 -0.000000467 23 6 0.000000861 0.000000215 -0.000000165 24 6 0.000001365 0.000000747 -0.000000118 25 6 0.000001186 0.000000076 -0.000000280 26 6 0.000000019 0.000000478 0.000000218 27 6 0.000000519 0.000001494 0.000000427 28 6 0.000000518 0.000001857 0.000000572 29 6 0.000000037 0.000001203 0.000000526 30 6 -0.000000377 0.000000074 0.000000115 31 6 -0.000000385 -0.000000249 -0.000000022 32 1 -0.000002811 0.000002978 0.000002024 33 1 -0.000002592 0.000000780 0.000001039 34 1 0.000000546 0.000000587 0.000000016 35 1 0.000000077 -0.000001760 -0.000000761 36 1 0.000000084 -0.000003353 -0.000001357 37 1 -0.000000311 -0.000002237 -0.000000878 38 1 0.000000045 -0.000001309 -0.000000573 39 1 0.000001842 0.000001572 0.000000138 40 1 0.000001510 0.000000606 -0.000000218 41 1 0.000000863 0.000002044 0.000000612 42 1 0.000000125 0.000001505 0.000000605 43 1 -0.000000818 -0.000000462 0.000000039 44 1 -0.000001795 -0.000000915 0.000000170 45 1 -0.000001502 -0.000000554 0.000000173 46 1 0.000002241 -0.000000170 -0.000000734 47 1 0.000002289 -0.000001618 -0.000001312 48 1 0.000001966 -0.000000602 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003353 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000065 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -5.14D-11 DEPred=-4.00D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-8.62217520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319082D-03 Quartic linear search produced a step of -0.15939. Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 0.00000 -0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 -0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 -0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 -0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 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2.06237 A76 2.09757 -0.00000 -0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 -0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 -0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 -0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23656 0.00000 0.00000 -0.00001 -0.00000 1.23655 D6 -0.88328 -0.00000 0.00000 -0.00001 -0.00000 -0.88329 D7 -2.98145 -0.00000 0.00000 -0.00001 -0.00000 -2.98146 D8 0.00622 0.00000 0.00000 0.00001 0.00001 0.00623 D9 3.08469 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.028184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947331 6.664800 2 9 0 -2.011669 10.803076 2.889779 3 9 0 2.350248 9.529771 -0.057538 4 8 0 1.107029 8.410668 4.442002 5 7 0 1.134238 11.170537 5.057569 6 7 0 2.182621 10.901215 5.861174 7 7 0 2.702062 12.555217 4.412901 8 7 0 -0.483035 7.355949 6.490645 9 7 0 3.712658 4.225180 12.039518 10 6 0 3.095545 11.755692 5.439646 11 6 0 1.462546 12.152709 4.199081 12 6 0 -0.086734 10.392886 5.137871 13 6 0 -0.045007 9.172783 4.182605 14 6 0 -1.330230 8.307885 4.366045 15 6 0 -1.303519 7.079304 3.446890 16 6 0 -1.463215 7.860765 5.798675 17 6 0 -2.194720 7.255861 8.035741 18 6 0 -0.875995 7.013142 7.769636 19 6 0 2.938078 4.698455 11.320614 20 6 0 0.107485 6.424505 8.696825 21 6 0 -0.142987 6.372137 10.074301 22 6 0 0.779605 5.803984 10.938438 23 6 0 1.975777 5.285904 10.427746 24 6 0 2.242418 5.340335 9.055411 25 6 0 1.310195 5.907577 8.199321 26 6 0 0.060980 9.664507 2.744030 27 6 0 1.175189 9.353309 1.965696 28 6 0 1.265681 9.842701 0.671716 29 6 0 0.286423 10.641208 0.103404 30 6 0 -0.830062 10.957716 0.870907 31 6 0 -0.920384 10.467526 2.162847 32 1 0 4.075898 11.808402 5.891438 33 1 0 0.775072 12.536838 3.457799 34 1 0 0.974041 7.975486 5.303718 35 1 0 -2.195510 8.928148 4.118705 36 1 0 -2.751242 7.051315 8.938281 37 1 0 -1.057083 6.792721 10.479322 38 1 0 0.584407 5.766573 12.004076 39 1 0 3.171423 4.937574 8.667993 40 1 0 1.505842 5.947234 7.134057 41 1 0 1.965557 8.736548 2.373465 42 1 0 0.399758 11.002895 -0.911416 43 1 0 -1.629381 11.578511 0.483768 44 1 0 -0.934958 11.038160 4.903612 45 1 0 -0.171356 10.052831 6.171530 46 1 0 -0.415556 6.478923 3.655480 47 1 0 -2.191355 6.465074 3.611118 48 1 0 -1.283065 7.385944 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828171 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660604 4.226025 4.800400 0.000000 5 N 5.455291 3.838108 5.507732 2.827815 0.000000 6 N 5.987437 5.141098 6.077838 3.061661 1.348118 7 N 7.641820 5.254442 5.409429 4.440975 2.188837 8 N 2.555512 5.213985 7.458665 2.799585 4.384103 9 N 9.343841 12.639398 13.279067 9.057034 10.180071 10 C 7.260265 5.787308 5.977392 4.017296 2.082093 11 C 6.584153 3.950437 5.078053 3.766732 1.345158 12 C 4.072539 2.987901 5.803113 2.416296 1.449815 13 C 4.022204 2.863043 4.882980 1.405451 2.479356 14 C 2.842613 2.978205 5.882772 2.440607 3.840128 15 C 3.723242 3.831231 5.624573 2.928058 5.027438 16 C 1.734138 4.173688 7.184936 2.957890 4.272071 17 C 1.716966 6.252773 9.556597 5.014986 5.939373 18 C 2.539539 6.282226 8.832141 4.118084 5.355397 19 C 8.188734 11.525857 12.375358 8.027987 9.185173 20 C 3.984525 7.575255 9.555707 4.800776 6.068214 21 C 4.696681 8.645378 10.901424 6.118901 7.058580 22 C 6.071701 9.877401 11.715797 7.007546 7.969333 23 C 6.755381 10.156764 11.317765 6.807937 8.010985 24 C 6.293534 9.271128 10.030396 5.656819 7.155561 25 C 4.977565 7.949336 9.076217 4.519313 6.131910 26 C 5.240804 2.369274 3.620454 2.355724 2.961836 27 C 6.417442 3.621024 2.346354 2.650530 3.586597 28 C 7.575740 4.072242 1.343883 4.036204 4.584336 29 C 7.801802 3.615427 2.349589 4.946932 5.053982 30 C 6.868868 2.344345 3.607687 4.795048 4.629461 31 C 5.549013 1.353488 4.062822 3.679077 3.618717 32 H 8.065548 6.861422 6.600026 4.739161 3.123391 33 H 6.732173 3.330842 4.886842 4.254895 2.134255 34 H 4.165837 4.768316 5.749157 0.974487 3.208521 35 H 2.834387 2.249314 6.202167 3.358433 4.122742 36 H 2.452841 7.155911 10.634505 6.078702 6.864755 37 H 4.417748 8.636860 11.407311 6.614406 7.304968 38 H 6.771128 10.732026 12.757836 8.028035 8.818112 39 H 7.120635 9.729148 9.894316 5.846633 7.485660 40 H 4.918514 7.346155 8.078777 3.670793 5.633186 41 H 6.582537 4.511701 2.585917 2.263208 3.717500 42 H 8.834260 4.505995 2.589134 5.989904 6.016340 43 H 7.291732 2.556625 4.508636 5.761144 5.359449 44 H 4.094906 2.295669 6.138471 3.359540 2.079135 45 H 3.531306 3.836601 6.740427 2.705962 2.048109 46 H 4.207383 4.672492 5.544713 2.582348 5.136045 47 H 3.481035 4.401237 6.593752 3.918552 5.940806 48 H 4.619202 3.528286 4.881614 3.307206 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480052 6.441603 0.000000 9 N 9.224012 11.339141 7.628601 0.000000 10 C 1.319563 1.359513 5.767891 10.032335 0.000000 11 C 2.201658 1.320655 5.660871 11.374585 2.088853 12 C 2.435474 3.602588 3.348139 10.005433 3.474939 13 C 3.281372 4.363518 2.969815 10.016482 4.256130 14 C 4.615289 5.856740 2.477467 10.048949 5.712046 15 C 5.708673 6.852991 3.164517 10.350909 6.722458 16 C 4.747669 6.427113 1.301697 8.885678 6.006800 17 C 6.097414 8.073823 2.308074 7.753217 7.414518 18 C 5.302308 7.401673 1.381215 6.860055 6.610126 19 C 8.297616 10.464269 6.488058 1.157923 9.187773 20 C 5.691049 7.916405 2.466482 5.385898 6.925263 21 C 6.608437 8.853036 3.731771 4.830890 7.807098 22 C 7.329995 9.584239 4.877061 3.508247 8.427522 23 C 7.240723 9.463021 5.082481 2.596094 8.245797 24 C 6.413276 8.591781 4.250744 3.508571 7.413392 25 C 5.582516 7.775950 2.869326 4.832122 6.708482 26 C 3.968299 4.256366 4.434243 11.372209 4.565959 27 C 4.311112 4.309567 5.216734 11.585265 4.639778 28 C 5.375101 4.839153 6.565202 12.913991 5.453540 29 C 6.067544 5.298161 7.223700 13.977673 6.132595 30 C 5.829427 5.251059 6.683906 13.809461 6.076226 31 C 4.847097 4.747979 5.348179 12.569033 5.340830 32 H 2.099620 2.152030 6.400567 9.769140 1.080735 33 H 3.229964 2.150778 6.133727 12.302804 3.150000 34 H 3.214236 4.975294 1.978811 8.181431 4.336959 35 H 5.108544 6.101508 3.321216 10.943657 6.142895 36 H 6.973759 8.972766 3.350893 7.706277 8.279886 37 H 6.978731 9.172731 4.068943 5.637101 8.202056 38 H 8.164195 10.401735 5.836392 3.487564 9.234019 39 H 6.664906 8.738112 4.893307 3.488211 7.544184 40 H 5.159475 7.245762 2.520732 5.647924 6.255906 41 H 4.110598 4.391352 4.985260 10.809134 4.448996 42 H 7.004064 6.004886 8.298797 14.987976 6.940458 43 H 6.626204 5.929033 7.431467 14.701844 6.849602 44 H 3.264197 3.971168 4.035044 10.905879 4.128818 45 H 2.521366 4.196575 2.733523 9.136759 3.756066 46 H 5.583214 6.871287 2.968482 9.613199 6.584479 47 H 6.623728 7.853549 3.464634 10.531497 7.699706 48 H 6.029652 6.830780 4.169508 11.308964 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755013 2.547396 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956856 2.518807 1.506662 2.483360 17 C 7.216278 4.762581 4.810666 3.914175 4.677922 18 C 6.680778 4.355661 4.268651 3.669758 4.344340 19 C 10.414381 8.933215 8.936978 8.922582 9.255005 20 C 7.407983 5.334034 5.287199 4.936578 5.475537 21 C 8.397081 6.366940 6.524209 6.143359 6.765316 22 C 9.283946 7.446821 7.594082 7.342838 7.879666 23 C 9.285078 7.636621 7.628446 7.536993 7.918485 24 C 8.402415 6.804435 6.607890 6.600024 6.859532 25 C 7.418006 5.607306 5.350902 5.237111 5.548878 26 C 3.205107 2.506558 1.523983 2.531170 3.006517 27 C 3.592662 3.568734 2.536957 3.623770 3.675464 28 C 4.221043 4.698753 3.806972 4.768908 4.683882 29 C 4.521335 5.054382 4.348103 5.121335 5.137508 30 C 4.214357 4.367900 3.843128 4.414494 4.679950 31 C 3.558714 3.090520 2.553833 3.112251 3.643571 32 H 3.132447 4.460835 5.181550 6.618660 7.568244 33 H 1.081515 2.856902 3.537619 4.810536 5.839978 34 H 4.348339 2.645103 1.931029 2.509857 3.072171 35 H 4.877052 2.762444 2.165316 1.092984 2.159909 36 H 8.138811 5.719162 5.868627 4.950110 5.679089 37 H 8.632463 6.514127 6.807175 6.304164 7.042581 38 H 10.122836 8.306501 8.554171 8.274275 8.860754 39 H 8.657344 7.268959 6.957092 7.080299 7.202224 40 H 6.864683 5.126877 4.639005 4.612794 4.771718 41 H 3.905899 3.820640 2.739645 3.875091 3.819104 42 H 5.344976 6.099398 5.431038 6.173130 6.106600 43 H 4.867573 5.044417 4.688194 5.085131 5.397142 44 H 2.736167 1.091211 2.188949 2.810627 4.234433 45 H 3.312051 1.091443 2.178594 2.765429 4.188952 46 H 6.001218 4.198180 2.769846 2.164863 1.091992 47 H 6.785713 4.710426 3.502156 2.169655 1.092017 48 H 5.788068 4.239795 2.812086 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400441 26 C 3.861025 6.236342 5.758852 10.319746 6.777577 27 C 4.886777 7.252656 6.585550 10.596695 7.417950 28 C 6.136828 8.537856 7.935594 11.944003 8.799310 29 C 6.574816 8.974331 8.560678 12.968169 9.573896 30 C 5.854475 8.179294 7.946964 12.750435 9.092523 31 C 4.506563 6.813927 6.585653 11.490631 7.752122 32 H 6.802516 8.040169 7.144466 9.017868 7.252920 33 H 5.688171 7.593809 7.199249 11.311176 8.077975 34 H 2.489651 4.245333 3.229473 7.127370 3.830096 35 H 2.120816 4.259074 4.328702 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734923 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776261 4.027368 2.685753 4.597608 2.150682 41 H 4.924991 7.180647 6.337445 9.864252 6.984472 42 H 7.639959 10.041075 9.638794 13.993269 10.647318 43 H 6.488257 8.719931 8.630994 13.624760 9.850623 44 H 3.343057 5.069814 4.941492 9.816832 6.063082 45 H 2.571589 3.923305 3.505734 8.053012 4.429404 46 H 2.756876 4.791215 4.174168 8.554017 5.068698 47 H 2.695097 4.494735 4.395888 9.427002 5.581284 48 H 3.437675 5.711746 5.399207 10.229411 6.521053 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086715 9.048652 7.955543 6.740569 27 C 8.739248 9.657344 9.422899 8.216264 7.123860 28 C 10.121155 11.043238 10.791143 9.566173 8.494235 29 C 10.854868 11.876024 11.752670 10.586010 9.433942 30 C 10.305439 11.423973 11.461908 10.391400 9.153702 31 C 8.942464 10.082142 10.175731 9.154170 7.887182 32 H 8.052845 8.508278 8.217760 7.430227 6.913406 33 H 9.089801 10.064359 10.129062 9.234502 8.167956 34 H 5.155284 6.041796 5.873073 4.756890 3.574041 35 H 6.798174 8.069726 8.394615 7.545772 6.169704 36 H 2.924862 4.245391 5.261168 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327021 9.130453 8.762333 7.500621 6.509468 42 H 11.934173 12.945733 12.796266 11.610238 10.478392 43 H 11.013357 12.183944 12.307589 11.286218 10.016504 44 H 7.009638 8.170401 8.489810 7.732940 6.498099 45 H 5.364694 6.456040 6.741598 6.029154 4.846655 46 H 6.425494 7.411170 7.280478 6.125395 4.893991 47 H 6.780649 7.934310 8.076005 7.110816 5.798557 48 H 7.825736 8.926590 8.916024 7.805452 6.523615 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533718 5.463794 6.245543 7.015968 7.070915 33 H 3.044615 3.538548 3.906576 3.883833 3.429591 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022167 4.969707 5.021675 4.065930 36 H 7.287394 8.326642 9.605395 10.008486 9.166974 37 H 8.326581 9.166323 10.530277 11.147894 10.474748 38 H 10.060632 10.676272 12.062394 12.863781 12.365117 39 H 8.192197 8.270699 9.572491 10.686761 10.632428 40 H 5.931112 6.198600 7.549450 8.541105 8.353947 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969038 4.034871 45 H 3.457243 4.471191 5.688338 6.113747 5.417500 46 H 3.347502 3.694311 4.800459 5.516760 5.290108 47 H 4.007646 4.731061 5.656815 5.990287 5.435596 48 H 2.667873 3.178214 3.938820 4.281181 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376768 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434431 4.965700 4.924728 0.000000 35 H 2.796608 7.125238 4.720573 3.515377 0.000000 36 H 7.805706 8.861319 8.518306 5.286007 5.201889 37 H 9.093219 8.517818 9.254915 5.684300 6.805403 38 H 11.009684 9.276775 10.904664 7.065827 8.938824 39 H 9.467850 7.465629 9.520370 5.037434 8.088552 40 H 7.143706 6.519400 7.581015 2.783300 5.628340 41 H 3.371838 5.125033 4.127376 3.185702 4.516309 42 H 3.388287 7.774424 4.645845 6.937067 6.028442 43 H 2.134542 7.864220 3.942670 6.556791 4.534059 44 H 2.799577 5.165051 2.694553 3.631024 2.580159 45 H 4.099091 4.604308 3.798731 2.525944 3.094543 46 H 4.288561 7.319564 6.176975 2.624380 3.062927 47 H 4.442126 8.545729 6.759403 3.894352 2.514835 48 H 3.111803 7.776613 5.647061 3.725735 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304746 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866776 10.172364 7.450329 5.536682 42 H 11.070696 12.230979 13.937830 11.671989 9.566231 43 H 9.655716 11.096954 13.091867 11.581507 9.261061 44 H 5.955869 7.009080 8.972998 8.261361 6.070413 45 H 4.829060 5.474477 7.277485 6.600936 4.538213 46 H 5.804399 6.861111 8.438390 6.353540 4.009360 47 H 5.388489 6.968942 8.867610 7.527592 5.133082 48 H 6.710692 8.105499 9.918301 8.070983 5.680785 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966344 4.506575 0.000000 45 H 4.552394 7.169164 6.066644 1.778082 0.000000 46 H 3.522801 6.479784 6.126902 4.755445 4.377552 47 H 4.896049 6.910789 6.020247 4.915505 4.848516 48 H 3.518283 5.183746 4.622185 4.442336 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936491897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000007 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 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 -0.000000008 -0.000002909 -0.000001242 2 9 -0.000000974 -0.000001265 -0.000000203 3 9 0.000001058 0.000002883 0.000000882 4 8 0.000000440 0.000000843 0.000000318 5 7 -0.000001759 0.000000428 0.000000611 6 7 -0.000002233 0.000001723 0.000001366 7 7 -0.000002796 0.000002045 0.000001456 8 7 0.000000675 -0.000001100 -0.000000380 9 7 0.000001357 0.000001266 0.000000218 10 6 -0.000002549 0.000002085 0.000001714 11 6 -0.000002818 0.000001622 0.000001673 12 6 -0.000001411 -0.000000310 0.000000132 13 6 -0.000000052 0.000000064 0.000000052 14 6 0.000000500 -0.000001184 -0.000000700 15 6 0.000001913 -0.000000858 -0.000000889 16 6 0.000000418 -0.000001383 -0.000000718 17 6 0.000000231 -0.000002601 -0.000001117 18 6 0.000000494 -0.000001513 -0.000000941 19 6 0.000000921 0.000000831 -0.000000196 20 6 0.000000566 -0.000000933 -0.000000617 21 6 0.000000209 -0.000001458 -0.000000621 22 6 0.000000493 -0.000000977 -0.000000474 23 6 0.000000998 0.000000193 -0.000000123 24 6 0.000001402 0.000000743 0.000000007 25 6 0.000001211 0.000000132 -0.000000270 26 6 -0.000000166 0.000000357 0.000000124 27 6 0.000000483 0.000001478 0.000000456 28 6 0.000000491 0.000001883 0.000000642 29 6 0.000000075 0.000001204 0.000000496 30 6 -0.000000399 0.000000128 0.000000167 31 6 -0.000000416 -0.000000371 -0.000000016 32 1 -0.000002787 0.000002929 0.000001981 33 1 -0.000002575 0.000000849 0.000001109 34 1 0.000000434 0.000000539 0.000000017 35 1 0.000000082 -0.000001804 -0.000000782 36 1 0.000000024 -0.000003299 -0.000001371 37 1 -0.000000311 -0.000002300 -0.000000863 38 1 0.000000014 -0.000001311 -0.000000581 39 1 0.000001845 0.000001605 0.000000125 40 1 0.000001539 0.000000587 -0.000000183 41 1 0.000000855 0.000002015 0.000000586 42 1 0.000000130 0.000001521 0.000000600 43 1 -0.000000799 -0.000000435 0.000000048 44 1 -0.000001853 -0.000000889 0.000000177 45 1 -0.000001494 -0.000000622 0.000000161 46 1 0.000002281 -0.000000207 -0.000000708 47 1 0.000002300 -0.000001618 -0.000001324 48 1 0.000001963 -0.000000605 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000075 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -2.18D-11 DEPred=-1.03D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.46281337D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319075D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -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 0.000033 0.000004 NO Predicted change in Energy=-3.193345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963080 7.947318 6.664787 2 9 0 -2.011656 10.803102 2.889801 3 9 0 2.350222 9.529761 -0.057559 4 8 0 1.107023 8.410643 4.441984 5 7 0 1.134254 11.170508 5.057580 6 7 0 2.182643 10.901162 5.861169 7 7 0 2.702080 12.555192 4.412926 8 7 0 -0.483042 7.355940 6.490634 9 7 0 3.712677 4.225260 12.039539 10 6 0 3.095569 11.755639 5.439647 11 6 0 1.462556 12.152704 4.199117 12 6 0 -0.086723 10.392863 5.137876 13 6 0 -0.045008 9.172769 4.182597 14 6 0 -1.330235 8.307878 4.366035 15 6 0 -1.303532 7.079300 3.446876 16 6 0 -1.463222 7.860755 5.798664 17 6 0 -2.194728 7.255851 8.035728 18 6 0 -0.876002 7.013133 7.769626 19 6 0 2.938091 4.698514 11.320628 20 6 0 0.107480 6.424507 8.696819 21 6 0 -0.143008 6.372115 10.074292 22 6 0 0.779589 5.803980 10.938435 23 6 0 1.975783 5.285942 10.427753 24 6 0 2.242440 5.340394 9.055422 25 6 0 1.310211 5.907617 8.199326 26 6 0 0.060976 9.664504 2.744027 27 6 0 1.175175 9.353298 1.965682 28 6 0 1.265665 9.842700 0.671705 29 6 0 0.286414 10.641228 0.103408 30 6 0 -0.830060 10.957744 0.870923 31 6 0 -0.920380 10.467542 2.162858 32 1 0 4.075929 11.808330 5.891428 33 1 0 0.775075 12.536858 3.457854 34 1 0 0.974035 7.975458 5.303699 35 1 0 -2.195513 8.928146 4.118698 36 1 0 -2.751251 7.051309 8.938268 37 1 0 -1.057122 6.792666 10.479305 38 1 0 0.584377 5.766552 12.004070 39 1 0 3.171462 4.937665 8.668013 40 1 0 1.505874 5.947292 7.134066 41 1 0 1.965536 8.736521 2.373439 42 1 0 0.399748 11.002923 -0.911409 43 1 0 -1.629373 11.578555 0.483795 44 1 0 -0.934943 11.038146 4.903627 45 1 0 -0.171345 10.052797 6.171531 46 1 0 -0.415573 6.478911 3.655465 47 1 0 -2.191373 6.465076 3.611099 48 1 0 -1.283073 7.385944 2.398706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828170 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660607 4.226025 4.800401 0.000000 5 N 5.455292 3.838099 5.507748 2.827818 0.000000 6 N 5.987441 5.141088 6.077843 3.061655 1.348118 7 N 7.641820 5.254430 5.409462 4.440984 2.188837 8 N 2.555513 5.213980 7.458667 2.799585 4.384087 9 N 9.343843 12.639371 13.279074 9.057026 10.180005 10 C 7.260269 5.787296 5.977404 4.017293 2.082093 11 C 6.584151 3.950428 5.078097 3.766750 1.345158 12 C 4.072539 2.987893 5.803119 2.416297 1.449815 13 C 4.022205 2.863042 4.882980 1.405451 2.479358 14 C 2.842612 2.978211 5.882767 2.440606 3.840130 15 C 3.723239 3.831249 5.624565 2.928052 5.027440 16 C 1.734138 4.173687 7.184934 2.957890 4.272066 17 C 1.716966 6.252765 9.556596 5.014988 5.939362 18 C 2.539540 6.282218 8.832144 4.118085 5.355380 19 C 8.188736 11.525833 12.375366 8.027980 9.185113 20 C 3.984526 7.575242 9.555712 4.800776 6.068184 21 C 4.696679 8.645368 10.901437 6.118911 7.058568 22 C 6.071699 9.877387 11.715810 7.007552 7.969308 23 C 6.755383 10.156744 11.317773 6.807932 8.010933 24 C 6.293539 9.271105 10.030396 5.656803 7.155491 25 C 4.977570 7.949316 9.076216 4.519297 6.131847 26 C 5.240802 2.369273 3.620454 2.355725 2.961841 27 C 6.417438 3.621024 2.346354 2.650531 3.586609 28 C 7.575736 4.072242 1.343883 4.036205 4.584348 29 C 7.801798 3.615427 2.349590 4.946933 5.053988 30 C 6.868864 2.344345 3.607688 4.795049 4.629460 31 C 5.549010 1.353488 4.062822 3.679078 3.618715 32 H 8.065553 6.861409 6.600029 4.739152 3.123391 33 H 6.732169 3.330835 4.886906 4.254920 2.134255 34 H 4.165840 4.768314 5.749159 0.974487 3.208518 35 H 2.834388 2.249322 6.202158 3.358432 4.122746 36 H 2.452840 7.155900 10.634503 6.078704 6.864743 37 H 4.417743 8.636857 11.407331 6.614426 7.304980 38 H 6.771125 10.732013 12.757854 8.028046 8.818096 39 H 7.120641 9.729121 9.894311 5.846607 7.485571 40 H 4.918523 7.346134 8.078767 3.670761 5.633106 41 H 6.582534 4.511701 2.585917 2.263210 3.717518 42 H 8.834255 4.505995 2.589134 5.989905 6.016345 43 H 7.291729 2.556625 4.508636 5.761144 5.359445 44 H 4.094904 2.295659 6.138477 3.359540 2.079134 45 H 3.531306 3.836593 6.740432 2.705961 2.048109 46 H 4.207378 4.672509 5.544714 2.582344 5.136047 47 H 3.481032 4.401254 6.593741 3.918548 5.940808 48 H 4.619200 3.528311 4.881600 3.307197 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480034 6.441592 0.000000 9 N 9.223933 11.339062 7.628601 0.000000 10 C 1.319563 1.359513 5.767876 10.032249 0.000000 11 C 2.201658 1.320655 5.660861 11.374517 2.088853 12 C 2.435475 3.602588 3.348123 10.005385 3.474940 13 C 3.281368 4.363523 2.969811 10.016466 4.256128 14 C 4.615286 5.856744 2.477468 10.048950 5.712044 15 C 5.708665 6.852998 3.164522 10.350930 6.722454 16 C 4.747663 6.427110 1.301697 8.885678 6.006795 17 C 6.097407 8.073812 2.308073 7.753219 7.414511 18 C 5.302291 7.401657 1.381215 6.860056 6.610110 19 C 8.297544 10.464198 6.488058 1.157923 9.187695 20 C 5.691015 7.916375 2.466482 5.385899 6.925231 21 C 6.608429 8.853025 3.731774 4.830889 7.807090 22 C 7.329970 9.584211 4.877063 3.508246 8.427495 23 C 7.240662 9.462963 5.082481 2.596093 8.245733 24 C 6.413188 8.591703 4.250743 3.508572 7.413301 25 C 5.582437 7.775884 2.869325 4.832122 6.708405 26 C 3.968296 4.256376 4.434241 11.372197 4.565958 27 C 4.311114 4.309591 5.216734 11.585262 4.639784 28 C 5.375102 4.839177 6.565203 12.913991 5.453545 29 C 6.067542 5.298174 7.223700 13.977666 6.132595 30 C 5.829420 5.251061 6.683904 13.809446 6.076220 31 C 4.847090 4.747979 5.348176 12.569015 5.340823 32 H 2.099620 2.152030 6.400551 9.769042 1.080735 33 H 3.229964 2.150778 6.133721 12.302743 3.150000 34 H 3.214227 4.975297 1.978811 8.181424 4.336953 35 H 5.108546 6.101512 3.321216 10.943655 6.142896 36 H 6.973752 8.972752 3.350893 7.706283 8.279878 37 H 6.978753 9.172746 4.068949 5.637099 8.202079 38 H 8.164184 10.401719 5.836395 3.487563 9.234007 39 H 6.664791 8.738009 4.893304 3.488213 7.544062 40 H 5.159372 7.245679 2.520730 5.647924 6.255804 41 H 4.110604 4.391384 4.985262 10.809138 4.449009 42 H 7.004062 6.004899 8.298798 14.987971 6.940457 43 H 6.626196 5.929028 7.431465 14.701825 6.849592 44 H 3.264199 3.971166 4.035028 10.905826 4.128819 45 H 2.521370 4.196575 2.733500 9.136703 3.756069 46 H 5.583204 6.871295 2.968487 9.613225 6.584473 47 H 6.623722 7.853555 3.464644 10.531533 7.699702 48 H 6.029643 6.830787 4.169512 11.308983 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339616 1.550138 0.000000 14 C 4.755022 2.547396 1.559966 0.000000 15 C 5.827224 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956849 2.518805 1.506662 2.483361 17 C 7.216265 4.762570 4.810664 3.914174 4.677923 18 C 6.680762 4.355645 4.268648 3.669758 4.344345 19 C 10.414320 8.933170 8.936964 8.922583 9.255025 20 C 7.407955 5.334008 5.287192 4.936578 5.475547 21 C 8.397067 6.366929 6.524211 6.143361 6.765321 22 C 9.283919 7.446800 7.594079 7.342841 7.879676 23 C 9.285028 7.636581 7.628433 7.536995 7.918503 24 C 8.402351 6.804382 6.607870 6.600025 6.859556 25 C 7.417951 5.607257 5.350883 5.237111 5.548899 26 C 3.205129 2.506559 1.523982 2.531169 3.006520 27 C 3.592700 3.568739 2.536957 3.623766 3.675458 28 C 4.221080 4.698757 3.806972 4.768904 4.683879 29 C 4.521360 5.054383 4.348103 5.121334 5.137512 30 C 4.214368 4.367898 3.843128 4.414496 4.679961 31 C 3.558723 3.090517 2.553833 3.112253 3.643583 32 H 3.132448 4.460836 5.181545 6.618656 7.568234 33 H 1.081515 2.856901 3.537638 4.810551 5.840006 34 H 4.348349 2.645099 1.931028 2.509856 3.072165 35 H 4.877059 2.762448 2.165316 1.092984 2.159909 36 H 8.138794 5.719150 5.868624 4.950108 5.679090 37 H 8.632471 6.514135 6.807187 6.304168 7.042581 38 H 10.122817 8.306488 8.554172 8.274277 8.860760 39 H 8.657261 7.268894 6.957064 7.080299 7.202253 40 H 6.864615 5.126816 4.638977 4.612795 4.771747 41 H 3.905943 3.820648 2.739645 3.875085 3.819091 42 H 5.345000 6.099400 5.431037 6.173129 6.106605 43 H 4.867575 5.044413 4.688193 5.085135 5.397158 44 H 2.736161 1.091211 2.188950 2.810628 4.234436 45 H 3.312048 1.091443 2.178593 2.765427 4.188947 46 H 6.001237 4.198179 2.769848 2.164864 1.091992 47 H 6.785726 4.710426 3.502156 2.169655 1.092017 48 H 5.788088 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608809 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024282 2.501933 3.721218 1.401043 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195718 4.263978 1.438170 2.789806 24 C 5.539912 4.939353 3.765104 2.455015 2.421147 25 C 4.155702 3.758869 2.487235 3.722156 1.400442 26 C 3.861023 6.236338 5.758850 10.319736 6.777572 27 C 4.886775 7.252654 6.585550 10.596693 7.417951 28 C 6.136826 8.537853 7.935595 11.944003 8.799312 29 C 6.574815 8.974327 8.560676 12.968163 9.573895 30 C 5.854474 8.179289 7.946960 12.750422 9.092518 31 C 4.506562 6.813922 6.585648 11.490615 7.752115 32 H 6.802510 8.040163 7.144450 9.017781 7.252887 33 H 5.688172 7.593793 7.199234 11.311122 8.077950 34 H 2.489652 4.245336 3.229474 7.127364 3.830096 35 H 2.120816 4.259073 4.328702 9.803646 5.703612 36 H 3.488745 1.079877 2.209919 6.601507 2.936584 37 H 4.818105 2.734914 2.724660 4.588575 2.160809 38 H 6.861881 5.068448 4.649428 2.673530 3.405619 39 H 6.185298 5.879605 4.636446 2.673579 3.405806 40 H 3.776264 4.027378 2.685756 4.597608 2.150683 41 H 4.924988 7.180647 6.337447 9.864256 6.984477 42 H 7.639957 10.041071 9.638793 13.993265 10.647317 43 H 6.488256 8.719925 8.630989 13.624743 9.850616 44 H 3.343050 5.069800 4.941473 9.816783 6.063054 45 H 2.571580 3.923291 3.505711 8.052958 4.429369 46 H 2.756875 4.791214 4.174172 8.554040 5.068708 47 H 2.695100 4.494739 4.395898 9.427035 5.581301 48 H 3.437676 5.711748 5.399211 10.229428 6.521060 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407069 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038298 9.086715 9.048644 7.955529 6.740555 27 C 8.739257 9.657352 9.422898 8.216257 7.123852 28 C 10.121164 11.043245 10.791144 9.566168 8.494230 29 C 10.854872 11.876026 11.752666 10.586002 9.433934 30 C 10.305438 11.423968 11.461898 10.391387 9.153690 31 C 8.942462 10.082136 10.175718 9.154154 7.887167 32 H 8.052840 8.508253 8.217689 7.430124 6.913321 33 H 9.089785 10.064331 10.129017 9.234448 8.167910 34 H 5.155294 6.041803 5.873069 4.756874 3.574023 35 H 6.798175 8.069725 8.394614 7.545770 6.169702 36 H 2.924856 4.245389 5.261173 5.279953 4.283637 37 H 1.084667 2.135838 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392134 2.145336 1.083807 41 H 8.327035 9.130466 8.762339 7.500617 6.509463 42 H 11.934177 12.945736 12.796263 11.610231 10.478386 43 H 11.013352 12.183936 12.307576 11.286203 10.016492 44 H 7.009621 8.170375 8.489768 7.732888 6.498052 45 H 5.364678 6.456012 6.741550 6.029091 4.846594 46 H 6.425499 7.411181 7.280498 6.125422 4.894015 47 H 6.780657 7.934325 8.076034 7.110856 5.798593 48 H 7.825741 8.926598 8.916039 7.805472 6.523632 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533712 5.463794 6.245541 7.015962 7.070905 33 H 3.044651 3.538603 3.906634 3.883878 3.429617 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742934 4.022159 4.969700 5.021669 4.065928 36 H 7.287389 8.326640 9.605391 10.008481 9.166967 37 H 8.326592 9.166339 10.530293 11.147904 10.474753 38 H 10.060635 10.676283 12.062405 12.863786 12.365115 39 H 8.192176 8.270684 9.572479 10.686748 10.632410 40 H 5.931091 6.198583 7.549438 8.541093 8.353932 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990343 4.917411 4.969040 4.034869 45 H 3.457243 4.471195 5.688340 6.113747 5.417498 46 H 3.347510 3.694312 4.800464 5.516772 5.290125 47 H 4.007647 4.731053 5.656809 5.990289 5.435605 48 H 2.667874 3.178203 3.938813 4.281186 3.911151 31 32 33 34 35 31 C 0.000000 32 H 6.376759 0.000000 33 H 2.972146 4.165173 0.000000 34 H 4.434430 4.965690 4.924743 0.000000 35 H 2.796607 7.125238 4.720583 3.515377 0.000000 36 H 7.805698 8.861314 8.518285 5.286010 5.201887 37 H 9.093223 8.517847 9.254916 5.684320 6.805405 38 H 11.009680 9.276767 10.904641 7.065838 8.938823 39 H 9.467827 7.465489 9.520302 5.037409 8.088549 40 H 7.143688 6.519287 7.580962 2.783264 5.628339 41 H 3.371838 5.125038 4.127434 3.185704 4.516301 42 H 3.388287 7.774418 4.645889 6.937067 6.028436 43 H 2.134542 7.864207 3.942682 6.556791 4.534060 44 H 2.799574 5.165053 2.694543 3.631021 2.580165 45 H 4.099088 4.604312 3.798725 2.525938 3.094547 46 H 4.288576 7.319551 6.177007 2.624374 3.062927 47 H 4.442135 8.545721 6.759426 3.894349 2.514834 48 H 3.111819 7.776600 5.647095 3.725727 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304727 0.000000 38 H 4.709156 2.464211 0.000000 39 H 6.294367 4.960114 4.302248 0.000000 40 H 4.753642 4.298166 4.959714 2.479218 0.000000 41 H 8.257421 8.866798 10.172382 7.450317 5.536665 42 H 11.070690 12.230989 13.937835 11.671978 9.566221 43 H 9.655707 11.096956 13.091860 11.581488 9.261047 44 H 5.955852 7.009081 8.972977 8.261298 6.070358 45 H 4.829046 5.474484 7.277466 6.600860 4.538139 46 H 5.804399 6.861110 8.438398 6.353574 4.009394 47 H 5.388494 6.968938 8.867620 7.527640 5.133131 48 H 6.710693 8.105499 9.918307 8.071007 5.680808 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484653 5.966346 4.506572 0.000000 45 H 4.552400 7.169164 6.066640 1.778082 0.000000 46 H 3.522794 6.479797 6.126921 4.755447 4.377544 47 H 4.896035 6.910791 6.020261 4.915508 4.848512 48 H 3.518261 5.183752 4.622207 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722506 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8944708707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000001 -0.000012 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000426 -0.000003021 -0.000001230 2 9 -0.000001068 -0.000001385 -0.000000308 3 9 0.000000961 0.000002957 0.000000968 4 8 0.000000282 0.000000953 0.000000273 5 7 -0.000002428 0.000001288 0.000001480 6 7 -0.000001834 0.000000927 0.000000661 7 7 -0.000003210 0.000002553 0.000002181 8 7 0.000000796 -0.000000831 -0.000000811 9 7 0.000001158 0.000001214 0.000000037 10 6 -0.000002747 0.000002329 0.000001725 11 6 -0.000002026 0.000000343 0.000000377 12 6 -0.000001251 -0.000000137 0.000000480 13 6 0.000000018 0.000000110 -0.000000032 14 6 0.000000562 -0.000001221 -0.000000485 15 6 0.000001873 -0.000000781 -0.000000794 16 6 -0.000000007 -0.000001594 -0.000000866 17 6 -0.000000144 -0.000002707 -0.000001055 18 6 0.000000285 -0.000001382 -0.000000647 19 6 0.000001448 0.000000697 0.000000248 20 6 0.000000670 -0.000000991 -0.000000278 21 6 0.000000150 -0.000001317 -0.000000674 22 6 0.000000304 -0.000000882 -0.000000515 23 6 0.000000845 0.000000200 -0.000000205 24 6 0.000001353 0.000000754 -0.000000274 25 6 0.000001279 0.000000036 -0.000000327 26 6 0.000000141 0.000000530 0.000000258 27 6 0.000000540 0.000001482 0.000000452 28 6 0.000000664 0.000001760 0.000000533 29 6 0.000000050 0.000001227 0.000000451 30 6 -0.000000478 0.000000072 0.000000156 31 6 -0.000000455 -0.000000190 0.000000033 32 1 -0.000002835 0.000002982 0.000002044 33 1 -0.000002618 0.000000787 0.000000999 34 1 0.000000628 0.000000557 0.000000076 35 1 0.000000118 -0.000001788 -0.000000768 36 1 0.000000138 -0.000003402 -0.000001355 37 1 -0.000000282 -0.000002235 -0.000000914 38 1 0.000000053 -0.000001330 -0.000000516 39 1 0.000001837 0.000001565 0.000000156 40 1 0.000001473 0.000000622 -0.000000271 41 1 0.000000865 0.000002074 0.000000617 42 1 0.000000139 0.000001508 0.000000576 43 1 -0.000000830 -0.000000471 0.000000046 44 1 -0.000001867 -0.000000906 0.000000144 45 1 -0.000001489 -0.000000536 0.000000239 46 1 0.000002244 -0.000000178 -0.000000748 47 1 0.000002289 -0.000001630 -0.000001317 48 1 0.000001983 -0.000000610 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003402 RMS 0.000001267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000121 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 6.00D-11 DEPred=-3.19D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.27535428D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319079D-03 Quartic linear search produced a step of -0.83700. Iteration 1 RMS(Cart)= 0.00003318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11151 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86730 0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00000 0.00000 1.92737 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 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0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 -0.00000 0.00000 2.12955 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 -0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 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-0.00000 0.00000 0.00000 3.13788 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.772622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.947330 6.664796 2 9 0 -2.011667 10.803084 2.889786 3 9 0 2.350239 9.529773 -0.057544 4 8 0 1.107030 8.410668 4.441999 5 7 0 1.134238 11.170533 5.057576 6 7 0 2.182619 10.901211 5.861182 7 7 0 2.702065 12.555210 4.412907 8 7 0 -0.483036 7.355943 6.490639 9 7 0 3.712660 4.225199 12.039525 10 6 0 3.095546 11.755684 5.439652 11 6 0 1.462548 12.152705 4.199088 12 6 0 -0.086734 10.392881 5.137875 13 6 0 -0.045007 9.172781 4.182603 14 6 0 -1.330228 8.307880 4.366040 15 6 0 -1.303511 7.079300 3.446886 16 6 0 -1.463215 7.860762 5.798670 17 6 0 -2.194720 7.255859 8.035736 18 6 0 -0.875996 7.013138 7.769632 19 6 0 2.938079 4.698468 11.320618 20 6 0 0.107483 6.424503 8.696822 21 6 0 -0.142984 6.372149 10.074300 22 6 0 0.779608 5.803999 10.938439 23 6 0 1.975776 5.285911 10.427748 24 6 0 2.242413 5.340328 9.055411 25 6 0 1.310189 5.907564 8.199319 26 6 0 0.060978 9.664509 2.744029 27 6 0 1.175184 9.353310 1.965692 28 6 0 1.265675 9.842704 0.671712 29 6 0 0.286418 10.641216 0.103405 30 6 0 -0.830064 10.957725 0.870912 31 6 0 -0.920384 10.467531 2.162850 32 1 0 4.075900 11.808392 5.891444 33 1 0 0.775074 12.536836 3.457806 34 1 0 0.974039 7.975477 5.303710 35 1 0 -2.195510 8.928141 4.118698 36 1 0 -2.751242 7.051314 8.938276 37 1 0 -1.057076 6.792741 10.479319 38 1 0 0.584413 5.766599 12.004077 39 1 0 3.171416 4.937561 8.667995 40 1 0 1.505834 5.947212 7.134054 41 1 0 1.965551 8.736545 2.373458 42 1 0 0.399752 11.002906 -0.911414 43 1 0 -1.629382 11.578524 0.483776 44 1 0 -0.934959 11.038156 4.903622 45 1 0 -0.171353 10.052819 6.171531 46 1 0 -0.415544 6.478924 3.655474 47 1 0 -2.191343 6.465064 3.611114 48 1 0 -1.283060 7.385940 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828167 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455285 3.838105 5.507741 2.827814 0.000000 6 N 5.987431 5.141095 6.077850 3.061663 1.348118 7 N 7.641814 5.254437 5.409434 4.440969 2.188837 8 N 2.555513 5.213985 7.458665 2.799586 4.384101 9 N 9.343841 12.639391 13.279073 9.057034 10.180056 10 C 7.260260 5.787304 5.977402 4.017292 2.082093 11 C 6.584147 3.950433 5.078060 3.766728 1.345158 12 C 4.072533 2.987899 5.803117 2.416295 1.449815 13 C 4.022202 2.863042 4.882980 1.405451 2.479356 14 C 2.842613 2.978208 5.882768 2.440607 3.840130 15 C 3.723246 3.831242 5.624566 2.928054 5.027438 16 C 1.734138 4.173687 7.184934 2.957890 4.272069 17 C 1.716966 6.252768 9.556596 5.014986 5.939366 18 C 2.539539 6.282223 8.832142 4.118085 5.355392 19 C 8.188733 11.525851 12.375364 8.027987 9.185160 20 C 3.984525 7.575251 9.555709 4.800778 6.068207 21 C 4.696680 8.645368 10.901422 6.118898 7.058563 22 C 6.071700 9.877392 11.715797 7.007543 7.969316 23 C 6.755381 10.156759 11.317770 6.807938 8.010974 24 C 6.293534 9.271129 10.030405 5.656824 7.155560 25 C 4.977566 7.949338 9.076226 4.519321 6.131913 26 C 5.240800 2.369273 3.620454 2.355725 2.961840 27 C 6.417438 3.621024 2.346354 2.650531 3.586603 28 C 7.575736 4.072242 1.343883 4.036205 4.584343 29 C 7.801797 3.615427 2.349590 4.946933 5.053987 30 C 6.868863 2.344345 3.607688 4.795048 4.629463 31 C 5.549008 1.353488 4.062822 3.679077 3.618718 32 H 8.065542 6.861418 6.600036 4.739157 3.123391 33 H 6.732167 3.330837 4.886846 4.254890 2.134255 34 H 4.165835 4.768315 5.749157 0.974487 3.208524 35 H 2.834387 2.249319 6.202161 3.358433 4.122746 36 H 2.452841 7.155905 10.634503 6.078702 6.864748 37 H 4.417746 8.636845 11.407306 6.614399 7.304944 38 H 6.771127 10.732013 12.757834 8.028030 8.818089 39 H 7.120636 9.729152 9.894330 5.846641 7.485664 40 H 4.918515 7.346163 8.078790 3.670807 5.633199 41 H 6.582534 4.511701 2.585917 2.263209 3.717508 42 H 8.834255 4.505995 2.589134 5.989905 6.016345 43 H 7.291727 2.556625 4.508636 5.761144 5.359449 44 H 4.094896 2.295668 6.138479 3.359540 2.079135 45 H 3.531300 3.836600 6.740429 2.705957 2.048109 46 H 4.207389 4.672499 5.544704 2.582341 5.136040 47 H 3.481041 4.401251 6.593745 3.918547 5.940806 48 H 4.619204 3.528299 4.881607 3.307205 5.218814 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480051 6.441600 0.000000 9 N 9.223994 11.339122 7.628601 0.000000 10 C 1.319563 1.359513 5.767888 10.032315 0.000000 11 C 2.201658 1.320655 5.660868 11.374568 2.088853 12 C 2.435474 3.602588 3.348137 10.005422 3.474939 13 C 3.281374 4.363515 2.969815 10.016479 4.256129 14 C 4.615291 5.856739 2.477467 10.048949 5.712046 15 C 5.708672 6.852987 3.164514 10.350908 6.722454 16 C 4.747668 6.427110 1.301697 8.885677 6.006797 17 C 6.097407 8.073816 2.308074 7.753216 7.414512 18 C 5.302303 7.401667 1.381215 6.860055 6.610120 19 C 8.297601 10.464252 6.488057 1.157923 9.187755 20 C 5.691042 7.916397 2.466482 5.385898 6.925255 21 C 6.608418 8.853017 3.731770 4.830889 7.807079 22 C 7.329975 9.584219 4.877060 3.508246 8.427501 23 C 7.240711 9.463007 5.082481 2.596093 8.245783 24 C 6.413275 8.591778 4.250745 3.508571 7.413389 25 C 5.582519 7.775952 2.869328 4.832122 6.708484 26 C 3.968304 4.256364 4.434243 11.372208 4.565960 27 C 4.311121 4.309569 5.216734 11.585267 4.639783 28 C 5.375111 4.839156 6.565202 12.913994 5.453546 29 C 6.067551 5.298162 7.223700 13.977674 6.132599 30 C 5.829430 5.251059 6.683906 13.809459 6.076227 31 C 4.847099 4.747978 5.348179 12.569030 5.340830 32 H 2.099620 2.152030 6.400564 9.769117 1.080735 33 H 3.229964 2.150778 6.133724 12.302789 3.150000 34 H 3.214243 4.975294 1.978810 8.181432 4.336961 35 H 5.108549 6.101510 3.321216 10.943657 6.142898 36 H 6.973751 8.972759 3.350893 7.706277 8.279879 37 H 6.978706 9.172706 4.068941 5.637100 8.202031 38 H 8.164169 10.401709 5.836391 3.487563 9.233991 39 H 6.664910 8.738114 4.893308 3.488212 7.544186 40 H 5.159491 7.245774 2.520736 5.647924 6.255919 41 H 4.110610 4.391355 4.985261 10.809139 4.449003 42 H 7.004071 6.004888 8.298797 14.987978 6.940462 43 H 6.626206 5.929031 7.431467 14.701841 6.849601 44 H 3.264196 3.971171 4.035040 10.905863 4.128819 45 H 2.521363 4.196576 2.733517 9.136743 3.756065 46 H 5.583209 6.871276 2.968481 9.613201 6.584469 47 H 6.623726 7.853546 3.464628 10.531493 7.699701 48 H 6.029655 6.830778 4.169507 11.308966 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755013 2.547398 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956853 2.518806 1.506662 2.483360 17 C 7.216272 4.762574 4.810664 3.914174 4.677924 18 C 6.680772 4.355656 4.268650 3.669757 4.344338 19 C 10.414367 8.933204 8.936976 8.922581 9.255004 20 C 7.407976 5.334027 5.287198 4.936577 5.475536 21 C 8.397064 6.366926 6.524204 6.143357 6.765316 22 C 9.283928 7.446806 7.594077 7.342837 7.879666 23 C 9.285067 7.636612 7.628444 7.536993 7.918485 24 C 8.402414 6.804433 6.607893 6.600025 6.859531 25 C 7.418008 5.607308 5.350907 5.237113 5.548875 26 C 3.205108 2.506560 1.523983 2.531169 3.006517 27 C 3.592666 3.568738 2.536957 3.623767 3.675458 28 C 4.221048 4.698756 3.806972 4.768905 4.683878 29 C 4.521338 5.054384 4.348103 5.121334 5.137508 30 C 4.214357 4.367901 3.843128 4.414494 4.679955 31 C 3.558714 3.090520 2.553833 3.112252 3.643576 32 H 3.132448 4.460835 5.181549 6.618659 7.568239 33 H 1.081515 2.856902 3.537616 4.810536 5.839978 34 H 4.348341 2.645105 1.931029 2.509853 3.072160 35 H 4.877055 2.762449 2.165317 1.092984 2.159909 36 H 8.138804 5.719155 5.868625 4.950109 5.679091 37 H 8.632440 6.514107 6.807166 6.304160 7.042582 38 H 10.122812 8.306483 8.554163 8.274272 8.860754 39 H 8.657347 7.268962 6.957098 7.080301 7.202222 40 H 6.864696 5.126888 4.639016 4.612798 4.771714 41 H 3.905904 3.820644 2.739645 3.875087 3.819094 42 H 5.344979 6.099401 5.431038 6.173128 6.106600 43 H 4.867572 5.044417 4.688194 5.085133 5.397150 44 H 2.736171 1.091211 2.188951 2.810629 4.234437 45 H 3.312052 1.091443 2.178592 2.765429 4.188949 46 H 6.001212 4.198176 2.769843 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239798 2.812087 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024286 2.501933 3.721218 1.401042 22 C 5.973085 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455014 2.421146 25 C 4.155703 3.758863 2.487234 3.722156 1.400442 26 C 3.861023 6.236339 5.758851 10.319745 6.777576 27 C 4.886776 7.252654 6.585549 10.596697 7.417952 28 C 6.136826 8.537854 7.935594 11.944006 8.799312 29 C 6.574815 8.974328 8.560677 12.968170 9.573897 30 C 5.854474 8.179291 7.946962 12.750433 9.092522 31 C 4.506562 6.813924 6.585651 11.490628 7.752121 32 H 6.802513 8.040162 7.144460 9.017848 7.252912 33 H 5.688168 7.593803 7.199244 11.311163 8.077969 34 H 2.489649 4.245333 3.229473 7.127371 3.830097 35 H 2.120816 4.259074 4.328702 9.803648 5.703612 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818100 2.734924 2.724659 4.588576 2.160809 38 H 6.861878 5.068452 4.649428 2.673530 3.405619 39 H 6.185300 5.879598 4.636445 2.673578 3.405806 40 H 3.776265 4.027367 2.685754 4.597608 2.150682 41 H 4.924989 7.180646 6.337445 9.864256 6.984475 42 H 7.639957 10.041072 9.638793 13.993271 10.647318 43 H 6.488256 8.719927 8.630992 13.624757 9.850622 44 H 3.343053 5.069803 4.941483 9.816818 6.063072 45 H 2.571585 3.923297 3.505725 8.052996 4.429393 46 H 2.756878 4.791220 4.174169 8.554018 5.068698 47 H 2.695096 4.494735 4.395883 9.426997 5.581279 48 H 3.437675 5.711747 5.399206 10.229412 6.521052 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407069 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038290 9.086710 9.048652 7.955548 6.740575 27 C 8.739245 9.657343 9.422901 8.216272 7.123868 28 C 10.121152 11.043236 10.791146 9.566181 8.494243 29 C 10.854863 11.876020 11.752671 10.586017 9.433949 30 C 10.305432 11.423967 11.461907 10.391405 9.153707 31 C 8.942457 10.082135 10.175729 9.154174 7.887187 32 H 8.052825 8.508256 8.217744 7.430223 6.913407 33 H 9.089785 10.064342 10.129051 9.234501 8.167958 34 H 5.155281 6.041795 5.873074 4.756895 3.574047 35 H 6.798172 8.069724 8.394615 7.545774 6.169706 36 H 2.924863 4.245391 5.261167 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130454 8.762338 7.500630 6.509477 42 H 11.934168 12.945730 12.796267 11.610245 10.478399 43 H 11.013349 12.183937 12.307587 11.286222 10.016509 44 H 7.009619 8.170383 8.489798 7.732936 6.498099 45 H 5.364676 6.456021 6.741584 6.029147 4.846652 46 H 6.425497 7.411172 7.280479 6.125394 4.893989 47 H 6.780647 7.934308 8.076000 7.110809 5.798548 48 H 7.825736 8.926590 8.916025 7.805453 6.523614 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533719 5.463799 6.245549 7.015972 7.070916 33 H 3.044614 3.538550 3.906579 3.883834 3.429590 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022162 4.969703 5.021671 4.065928 36 H 7.287391 8.326641 9.605392 10.008483 9.166970 37 H 8.326572 9.166315 10.530270 11.147884 10.474736 38 H 10.060625 10.676267 12.062390 12.863774 12.365108 39 H 8.192205 8.270710 9.572503 10.686772 10.632437 40 H 5.931123 6.198613 7.549463 8.541117 8.353958 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746386 3.990344 4.917413 4.969044 4.034875 45 H 3.457243 4.471192 5.688339 6.113748 5.417501 46 H 3.347500 3.694303 4.800453 5.516758 5.290111 47 H 4.007647 4.731056 5.656811 5.990290 5.435604 48 H 2.667875 3.178210 3.938817 4.281183 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376768 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434431 4.965703 4.924728 0.000000 35 H 2.796607 7.125240 4.720576 3.515375 0.000000 36 H 7.805702 8.861311 8.518299 5.286007 5.201889 37 H 9.093207 8.517792 9.254893 5.684296 6.805399 38 H 11.009674 9.276746 10.904642 7.065824 8.938821 39 H 9.467857 7.465630 9.520373 5.037441 8.088555 40 H 7.143717 6.519412 7.581026 2.783312 5.628344 41 H 3.371838 5.125040 4.127379 3.185703 4.516305 42 H 3.388286 7.774429 4.645847 6.937067 6.028438 43 H 2.134542 7.864220 3.942668 6.556791 4.534059 44 H 2.799581 5.165052 2.694558 3.631026 2.580166 45 H 4.099092 4.604307 3.798732 2.525943 3.094549 46 H 4.288564 7.319553 6.176969 2.624365 3.062927 47 H 4.442133 8.545723 6.759405 3.894339 2.514837 48 H 3.111812 7.776611 5.647063 3.725728 2.483806 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866771 10.172362 7.450341 5.536696 42 H 11.070692 12.230969 13.937823 11.672000 9.566243 43 H 9.655712 11.096942 13.091856 11.581515 9.261072 44 H 5.955857 7.009055 8.972975 8.261361 6.070421 45 H 4.829052 5.474454 7.277463 6.600932 4.538218 46 H 5.804404 6.861115 8.438394 6.353538 4.009355 47 H 5.388490 6.968943 8.867610 7.527583 5.133069 48 H 6.710693 8.105499 9.918302 8.070984 5.680784 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484652 5.966350 4.506579 0.000000 45 H 4.552395 7.169165 6.066644 1.778082 0.000000 46 H 3.522788 6.479783 6.126907 4.755445 4.377545 47 H 4.896039 6.910792 6.020258 4.915510 4.848513 48 H 3.518273 5.183748 4.622195 4.442343 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939320400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= 0.000017 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000002 0.000013 -0.000018 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000155 -0.000003043 -0.000001291 2 9 -0.000000943 -0.000001391 -0.000000299 3 9 0.000001136 0.000002915 0.000000854 4 8 0.000000588 0.000000686 0.000000267 5 7 -0.000001777 0.000000734 0.000000776 6 7 -0.000002113 0.000001389 0.000001184 7 7 -0.000002789 0.000002073 0.000001687 8 7 0.000000474 -0.000000809 -0.000000683 9 7 0.000001184 0.000001210 0.000000039 10 6 -0.000002711 0.000002382 0.000001729 11 6 -0.000002682 0.000001165 0.000001289 12 6 -0.000001478 -0.000000493 0.000000365 13 6 -0.000000337 0.000000232 0.000000007 14 6 0.000000587 -0.000001041 -0.000000553 15 6 0.000001835 -0.000000839 -0.000000805 16 6 0.000000482 -0.000001666 -0.000000793 17 6 0.000000034 -0.000002471 -0.000001029 18 6 0.000000465 -0.000001640 -0.000000785 19 6 0.000001514 0.000000628 0.000000369 20 6 0.000000677 -0.000000911 -0.000000458 21 6 0.000000100 -0.000001528 -0.000000703 22 6 0.000000160 -0.000000734 -0.000000411 23 6 0.000000858 0.000000221 -0.000000360 24 6 0.000001372 0.000000691 -0.000000294 25 6 0.000001256 0.000000324 -0.000000281 26 6 -0.000000019 0.000000439 0.000000145 27 6 0.000000543 0.000001458 0.000000449 28 6 0.000000472 0.000001822 0.000000792 29 6 0.000000066 0.000001230 0.000000349 30 6 -0.000000450 0.000000088 0.000000157 31 6 -0.000000501 -0.000000246 0.000000210 32 1 -0.000002837 0.000002985 0.000002037 33 1 -0.000002563 0.000000826 0.000000986 34 1 0.000000555 0.000000650 0.000000087 35 1 0.000000137 -0.000001749 -0.000000788 36 1 0.000000071 -0.000003312 -0.000001366 37 1 -0.000000234 -0.000002295 -0.000000871 38 1 0.000000066 -0.000001325 -0.000000497 39 1 0.000001861 0.000001526 0.000000142 40 1 0.000001516 0.000000532 -0.000000194 41 1 0.000000867 0.000002072 0.000000601 42 1 0.000000126 0.000001513 0.000000587 43 1 -0.000000835 -0.000000467 0.000000041 44 1 -0.000001866 -0.000000888 0.000000042 45 1 -0.000001530 -0.000000478 0.000000176 46 1 0.000002245 -0.000000214 -0.000000728 47 1 0.000002278 -0.000001625 -0.000001362 48 1 0.000001985 -0.000000628 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000086 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -3.55D-11 DEPred=-4.77D-11 R= 7.43D-01 Trust test= 7.43D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.51791968D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 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2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23656 -0.00000 0.00000 0.00001 0.00001 1.23657 D6 -0.88328 -0.00000 0.00000 0.00001 0.00001 -0.88327 D7 -2.98145 -0.00000 0.00000 0.00001 0.00001 -2.98144 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00001 0.00001 3.08470 D10 -0.00747 0.00000 0.00000 -0.00000 -0.00000 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-3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.507703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947387 6.664821 2 9 0 -2.011688 10.803048 2.889754 3 9 0 2.350260 9.529781 -0.057533 4 8 0 1.107036 8.410700 4.442014 5 7 0 1.134217 11.170559 5.057570 6 7 0 2.182574 10.901263 5.861217 7 7 0 2.702057 12.555227 4.412914 8 7 0 -0.483028 7.355948 6.490645 9 7 0 3.712639 4.225093 12.039490 10 6 0 3.095509 11.755731 5.439694 11 6 0 1.462549 12.152710 4.199067 12 6 0 -0.086756 10.392907 5.137857 13 6 0 -0.045009 9.172796 4.182603 14 6 0 -1.330221 8.307881 4.366045 15 6 0 -1.303487 7.079291 3.446905 16 6 0 -1.463206 7.860777 5.798680 17 6 0 -2.194698 7.255919 8.035762 18 6 0 -0.875982 7.013165 7.769645 19 6 0 2.938065 4.698390 11.320593 20 6 0 0.107493 6.424510 8.696827 21 6 0 -0.142962 6.372163 10.074308 22 6 0 0.779624 5.803988 10.938437 23 6 0 1.975771 5.285865 10.427733 24 6 0 2.242396 5.340274 9.055394 25 6 0 1.310180 5.907538 8.199312 26 6 0 0.060978 9.664508 2.744024 27 6 0 1.175195 9.353319 1.965697 28 6 0 1.265685 9.842701 0.671713 29 6 0 0.286417 10.641189 0.103390 30 6 0 -0.830075 10.957686 0.870886 31 6 0 -0.920395 10.467507 2.162830 32 1 0 4.075848 11.808457 5.891516 33 1 0 0.775098 12.536816 3.457751 34 1 0 0.974046 7.975513 5.303727 35 1 0 -2.195509 8.928129 4.118694 36 1 0 -2.751213 7.051395 8.938311 37 1 0 -1.057038 6.792781 10.479336 38 1 0 0.584438 5.766592 12.004078 39 1 0 3.171383 4.937481 8.667968 40 1 0 1.505813 5.947180 7.134045 41 1 0 1.965570 8.736574 2.373476 42 1 0 0.399751 11.002868 -0.911433 43 1 0 -1.629402 11.578466 0.483738 44 1 0 -0.934978 11.038177 4.903579 45 1 0 -0.171394 10.052862 6.171518 46 1 0 -0.415518 6.478923 3.655508 47 1 0 -2.191317 6.465053 3.611130 48 1 0 -1.283026 7.385920 2.398730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828148 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660593 4.226024 4.800403 0.000000 5 N 5.455244 3.838126 5.507740 2.827803 0.000000 6 N 5.987371 5.141116 6.077885 3.061670 1.348117 7 N 7.641773 5.254478 5.409434 4.440950 2.188837 8 N 2.555512 5.213992 7.458666 2.799589 4.384113 9 N 9.343841 12.639425 13.279071 9.057048 10.180126 10 C 7.260203 5.787337 5.977437 4.017291 2.082093 11 C 6.584118 3.950470 5.078034 3.766703 1.345158 12 C 4.072499 2.987900 5.803112 2.416295 1.449815 13 C 4.022187 2.863041 4.882981 1.405451 2.479355 14 C 2.842614 2.978202 5.882773 2.440607 3.840128 15 C 3.723268 3.831230 5.624575 2.928056 5.027437 16 C 1.734138 4.173684 7.184937 2.957888 4.272062 17 C 1.716966 6.252760 9.556595 5.014977 5.939336 18 C 2.539539 6.282226 8.832140 4.118081 5.355388 19 C 8.188734 11.525881 12.375363 8.027999 9.185222 20 C 3.984525 7.575264 9.555707 4.800779 6.068224 21 C 4.696683 8.645385 10.901417 6.118894 7.058572 22 C 6.071702 9.877414 11.715792 7.007543 7.969343 23 C 6.755381 10.156784 11.317768 6.807946 8.011023 24 C 6.293532 9.271151 10.030405 5.656840 7.155619 25 C 4.977563 7.949353 9.076227 4.519333 6.131957 26 C 5.240791 2.369273 3.620454 2.355725 2.961846 27 C 6.417435 3.621024 2.346354 2.650532 3.586603 28 C 7.575734 4.072241 1.343883 4.036206 4.584347 29 C 7.801793 3.615427 2.349590 4.946934 5.053999 30 C 6.868854 2.344345 3.607688 4.795049 4.629480 31 C 5.548996 1.353487 4.062822 3.679077 3.618734 32 H 8.065478 6.861452 6.600091 4.739162 3.123391 33 H 6.732155 3.330879 4.886780 4.254855 2.134256 34 H 4.165824 4.768315 5.749158 0.974486 3.208516 35 H 2.834384 2.249312 6.202167 3.358433 4.122749 36 H 2.452843 7.155895 10.634502 6.078692 6.864710 37 H 4.417750 8.636859 11.407298 6.614389 7.304936 38 H 6.771130 10.732039 12.757828 8.028028 8.818111 39 H 7.120632 9.729176 9.894333 5.846663 7.485739 40 H 4.918509 7.346174 8.078794 3.670829 5.633251 41 H 6.582533 4.511700 2.585917 2.263211 3.717499 42 H 8.834252 4.505995 2.589134 5.989906 6.016357 43 H 7.291716 2.556625 4.508636 5.761144 5.359470 44 H 4.094878 2.295665 6.138459 3.359539 2.079136 45 H 3.531248 3.836591 6.740432 2.705968 2.048108 46 H 4.207406 4.672493 5.544722 2.582349 5.136040 47 H 3.481079 4.401233 6.593752 3.918551 5.940805 48 H 4.619226 3.528288 4.881612 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480054 6.441602 0.000000 9 N 9.224066 11.339182 7.628601 0.000000 10 C 1.319563 1.359513 5.767887 10.032380 0.000000 11 C 2.201658 1.320655 5.660877 11.374632 2.088853 12 C 2.435474 3.602589 3.348162 10.005491 3.474939 13 C 3.281383 4.363514 2.969824 10.016504 4.256135 14 C 4.615289 5.856740 2.477465 10.048947 5.712047 15 C 5.708677 6.852986 3.164497 10.350869 6.722460 16 C 4.747650 6.427100 1.301697 8.885678 6.006781 17 C 6.097352 8.073779 2.308074 7.753216 7.414457 18 C 5.302280 7.401652 1.381215 6.860056 6.610094 19 C 8.297662 10.464302 6.488058 1.157923 9.187808 20 C 5.691043 7.916399 2.466482 5.385898 6.925249 21 C 6.608404 8.853010 3.731771 4.830891 7.807057 22 C 7.329983 9.584228 4.877061 3.508248 8.427499 23 C 7.240756 9.463042 5.082480 2.596094 8.245818 24 C 6.413341 8.591824 4.250743 3.508571 7.413445 25 C 5.582567 7.775982 2.869325 4.832122 6.708521 26 C 3.968328 4.256378 4.434248 11.372227 4.565987 27 C 4.311150 4.309569 5.216737 11.585276 4.639811 28 C 5.375145 4.839168 6.565204 12.914002 5.453585 29 C 6.067588 5.298194 7.223703 13.977688 6.132646 30 C 5.829463 5.251100 6.683910 13.809481 6.076273 31 C 4.847126 4.748012 5.348184 12.569055 5.340866 32 H 2.099620 2.152030 6.400559 9.769181 1.080735 33 H 3.229965 2.150778 6.133737 12.302850 3.150000 34 H 3.214242 4.975274 1.978813 8.181445 4.336951 35 H 5.108548 6.101521 3.321219 10.943663 6.142903 36 H 6.973683 8.972711 3.350893 7.706275 8.279811 37 H 6.978663 9.172680 4.068943 5.637102 8.201982 38 H 8.164167 10.401713 5.836393 3.487565 9.233980 39 H 6.665006 8.738181 4.893306 3.488211 7.544272 40 H 5.159558 7.245815 2.520730 5.647925 6.255975 41 H 4.110634 4.391336 4.985262 10.809141 4.449019 42 H 7.004110 6.004922 8.298800 14.987990 6.940513 43 H 6.626239 5.929083 7.431471 14.701867 6.849651 44 H 3.264192 3.971173 4.035077 10.905947 4.128817 45 H 2.521356 4.196574 2.733552 9.136832 3.756060 46 H 5.583218 6.871274 2.968456 9.613146 6.584477 47 H 6.623729 7.853546 3.464614 10.531446 7.699705 48 H 6.029663 6.830779 4.169491 11.308923 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827202 3.914052 2.551035 1.534590 0.000000 16 C 5.435025 2.956854 2.518805 1.506662 2.483360 17 C 7.216249 4.762559 4.810657 3.914175 4.677934 18 C 6.680770 4.355668 4.268652 3.669756 4.344331 19 C 10.414422 8.933268 8.936999 8.922580 9.254967 20 C 7.407989 5.334058 5.287207 4.936576 5.475517 21 C 8.397074 6.366952 6.524211 6.143358 6.765302 22 C 9.283953 7.446846 7.594089 7.342837 7.879645 23 C 9.285109 7.636667 7.628463 7.536991 7.918452 24 C 8.402461 6.804494 6.607915 6.600021 6.859491 25 C 7.418042 5.607358 5.350925 5.237107 5.548840 26 C 3.205106 2.506558 1.523983 2.531170 3.006518 27 C 3.592645 3.568734 2.536958 3.623771 3.675464 28 C 4.221033 4.698752 3.806972 4.768908 4.683883 29 C 4.521344 5.054381 4.348103 5.121335 5.137509 30 C 4.214379 4.367900 3.843128 4.414493 4.679951 31 C 3.558735 3.090520 2.553832 3.112250 3.643571 32 H 3.132448 4.460835 5.181559 6.618661 7.568248 33 H 1.081515 2.856904 3.537601 4.810536 5.839967 34 H 4.348320 2.645110 1.931031 2.509853 3.072158 35 H 4.877066 2.762447 2.165317 1.092984 2.159909 36 H 8.138775 5.719133 5.868615 4.950111 5.679105 37 H 8.632435 6.514119 6.807167 6.304163 7.042578 38 H 10.122835 8.306520 8.554175 8.274274 8.860737 39 H 8.657409 7.269032 6.957124 7.080295 7.202174 40 H 6.864734 5.126941 4.639036 4.612789 4.771671 41 H 3.905867 3.820639 2.739646 3.875093 3.819105 42 H 5.344986 6.099398 5.431038 6.173130 6.106601 43 H 4.867606 5.044416 4.688193 5.085130 5.397143 44 H 2.736176 1.091211 2.188949 2.810636 4.234439 45 H 3.312053 1.091443 2.178594 2.765424 4.188946 46 H 6.001204 4.198180 2.769848 2.164863 1.091992 47 H 6.785710 4.710426 3.502156 2.169655 1.092017 48 H 5.788063 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367026 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474248 4.227975 0.000000 21 C 4.715931 3.024287 2.501934 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438171 2.789805 24 C 5.539910 4.939347 3.765103 2.455015 2.421146 25 C 4.155700 3.758862 2.487233 3.722156 1.400442 26 C 3.861024 6.236334 5.758852 10.319762 6.777582 27 C 4.886777 7.252651 6.585549 10.596705 7.417953 28 C 6.136828 8.537851 7.935593 11.944012 8.799312 29 C 6.574816 8.974325 8.560677 12.968182 9.573900 30 C 5.854473 8.179287 7.946964 12.750453 9.092529 31 C 4.506561 6.813918 6.585653 11.490651 7.752129 32 H 6.802493 8.040096 7.144426 9.017898 7.252896 33 H 5.688172 7.593797 7.199252 11.311218 8.077989 34 H 2.489646 4.245323 3.229469 7.127383 3.830099 35 H 2.120816 4.259073 4.328704 9.803654 5.703615 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818104 2.734926 2.724661 4.588577 2.160808 38 H 6.861882 5.068454 4.649430 2.673531 3.405619 39 H 6.185296 5.879598 4.636445 2.673578 3.405806 40 H 3.776258 4.027365 2.685751 4.597609 2.150682 41 H 4.924992 7.180644 6.337444 9.864258 6.984473 42 H 7.639958 10.041070 9.638793 13.993282 10.647321 43 H 6.488254 8.719922 8.630994 13.624780 9.850630 44 H 3.343068 5.069807 4.941512 9.816895 6.063118 45 H 2.571580 3.923271 3.505740 8.053079 4.429436 46 H 2.756874 4.791224 4.174154 8.553966 5.068668 47 H 2.695100 4.494758 4.395882 9.426955 5.581262 48 H 3.437675 5.711757 5.399199 10.229372 6.521033 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086720 9.048665 7.955562 6.740585 27 C 8.739244 9.657344 9.422906 8.216279 7.123874 28 C 10.121151 11.043237 10.791149 9.566186 8.494246 29 C 10.854867 11.876027 11.752680 10.586025 9.433954 30 C 10.305441 11.423980 11.461922 10.391418 9.153716 31 C 8.942467 10.082150 10.175747 9.154190 7.887198 32 H 8.052788 8.508240 8.217773 7.430280 6.913442 33 H 9.089808 10.064376 10.129095 9.234543 8.167989 34 H 5.155277 6.041794 5.873083 4.756911 3.574061 35 H 6.798179 8.069731 8.394620 7.545774 6.169705 36 H 2.924862 4.245390 5.261165 5.279941 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130448 8.762338 7.500634 6.509481 42 H 11.934172 12.945735 12.796275 11.610251 10.478403 43 H 11.013361 12.183954 12.307605 11.286237 10.016518 44 H 7.009665 8.170441 8.489867 7.733005 6.498157 45 H 5.364711 6.456074 6.741658 6.029229 4.846722 46 H 6.425470 7.411137 7.280432 6.125340 4.893941 47 H 6.780638 7.934288 8.075963 7.110763 5.798509 48 H 7.825723 8.926568 8.915990 7.805411 6.523578 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533752 5.463840 6.245603 7.016033 7.070971 33 H 3.044591 3.538496 3.906525 3.883806 3.429592 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742938 4.022167 4.969707 5.021673 4.065928 36 H 7.287385 8.326637 9.605389 10.008479 9.166964 37 H 8.326573 9.166311 10.530267 11.147886 10.474744 38 H 10.060634 10.676268 12.062390 12.863782 12.365123 39 H 8.192223 8.270721 9.572510 10.686782 10.632452 40 H 5.931135 6.198621 7.549468 8.541121 8.353963 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746375 3.990329 4.917395 4.969027 4.034860 45 H 3.457243 4.471195 5.688340 6.113746 5.417496 46 H 3.347507 3.694317 4.800466 5.516767 5.290114 47 H 4.007645 4.731061 5.656814 5.990286 5.435593 48 H 2.667871 3.178211 3.938818 4.281181 3.911136 31 32 33 34 35 31 C 0.000000 32 H 6.376809 0.000000 33 H 2.972131 4.165174 0.000000 34 H 4.434431 4.965696 4.924703 0.000000 35 H 2.796606 7.125245 4.720591 3.515375 0.000000 36 H 7.805694 8.861228 8.518290 5.285996 5.201889 37 H 9.093215 8.517724 9.254908 5.684284 6.805409 38 H 11.009691 9.276717 10.904678 7.065821 8.938831 39 H 9.467875 7.465726 9.520423 5.037464 8.088554 40 H 7.143726 6.519473 7.581055 2.783338 5.628337 41 H 3.371838 5.125071 4.127314 3.185703 4.516311 42 H 3.388287 7.774495 4.645820 6.937067 6.028441 43 H 2.134542 7.864276 3.942691 6.556791 4.534057 44 H 2.799569 5.165049 2.694569 3.631034 2.580172 45 H 4.099087 4.604300 3.798738 2.525960 3.094536 46 H 4.288565 7.319565 6.176953 2.624365 3.062927 47 H 4.442123 8.545729 6.759398 3.894341 2.514833 48 H 3.111804 7.776626 5.647046 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709163 2.464214 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866761 10.172355 7.450351 5.536706 42 H 11.070690 12.230972 13.937830 11.672008 9.566246 43 H 9.655705 11.096952 13.091875 11.581530 9.261076 44 H 5.955855 7.009091 8.973033 8.261436 6.070477 45 H 4.829019 5.474467 7.277510 6.601026 4.538293 46 H 5.804412 6.861099 8.438361 6.353476 4.009299 47 H 5.388519 6.968948 8.867595 7.527525 5.133020 48 H 6.710708 8.105496 9.918283 8.070933 5.680739 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484638 5.966331 4.506565 0.000000 45 H 4.552400 7.169163 6.066638 1.778082 0.000000 46 H 3.522808 6.479791 6.126906 4.755451 4.377550 47 H 4.896050 6.910787 6.020243 4.915514 4.848510 48 H 3.518278 5.183747 4.622187 4.442340 4.752076 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722499 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930997764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000044 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2400 624. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000040 -0.000002930 -0.000001162 2 9 -0.000001045 -0.000001239 -0.000000290 3 9 0.000000888 0.000002923 0.000001016 4 8 0.000000355 0.000001159 0.000000001 5 7 -0.000002316 0.000000633 0.000000839 6 7 -0.000002025 0.000001522 0.000001309 7 7 -0.000003137 0.000002126 0.000001794 8 7 0.000000625 -0.000000920 -0.000000602 9 7 0.000001304 0.000001323 0.000000193 10 6 -0.000002482 0.000002183 0.000001465 11 6 -0.000002337 0.000001374 0.000001211 12 6 -0.000001250 -0.000000032 0.000000248 13 6 -0.000000035 -0.000000585 0.000000076 14 6 0.000000565 -0.000001001 -0.000000572 15 6 0.000001843 -0.000000972 -0.000000999 16 6 0.000000523 -0.000001368 -0.000000703 17 6 0.000000324 -0.000002784 -0.000001349 18 6 0.000000471 -0.000001458 -0.000000543 19 6 0.000001027 0.000000736 -0.000000139 20 6 0.000000553 -0.000000929 -0.000000623 21 6 0.000000299 -0.000001491 -0.000000707 22 6 0.000000343 -0.000000927 -0.000000547 23 6 0.000001036 0.000000201 -0.000000156 24 6 0.000001402 0.000000769 -0.000000019 25 6 0.000001164 0.000000152 -0.000000192 26 6 0.000000081 0.000000319 0.000000268 27 6 0.000000455 0.000001467 0.000000548 28 6 0.000000715 0.000001897 0.000000363 29 6 0.000000104 0.000001125 0.000000611 30 6 -0.000000487 0.000000136 0.000000198 31 6 -0.000000537 -0.000000124 -0.000000190 32 1 -0.000002818 0.000002889 0.000002016 33 1 -0.000002617 0.000000813 0.000001190 34 1 0.000000411 0.000000414 0.000000226 35 1 0.000000142 -0.000001742 -0.000000732 36 1 -0.000000077 -0.000003295 -0.000001434 37 1 -0.000000308 -0.000002325 -0.000000831 38 1 0.000000037 -0.000001261 -0.000000553 39 1 0.000001817 0.000001588 0.000000137 40 1 0.000001584 0.000000558 -0.000000211 41 1 0.000000880 0.000001993 0.000000604 42 1 0.000000139 0.000001528 0.000000586 43 1 -0.000000768 -0.000000450 0.000000041 44 1 -0.000001905 -0.000000909 0.000000194 45 1 -0.000001467 -0.000000645 0.000000232 46 1 0.000002308 -0.000000200 -0.000000690 47 1 0.000002315 -0.000001636 -0.000001309 48 1 0.000001939 -0.000000607 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001259 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 0.000000089 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.36D-11 DEPred=-3.51D-11 R=-6.74D-01 Trust test=-6.74D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.68485108D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319090D-03 Quartic linear search produced a step of -0.69641. Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86869 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.810838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947334 6.664802 2 9 0 -2.011670 10.803074 2.889775 3 9 0 2.350250 9.529767 -0.057536 4 8 0 1.107029 8.410675 4.442007 5 7 0 1.134234 11.170544 5.057570 6 7 0 2.182611 10.901229 5.861185 7 7 0 2.702062 12.555219 4.412902 8 7 0 -0.483034 7.355953 6.490646 9 7 0 3.712656 4.225164 12.039511 10 6 0 3.095538 11.755701 5.439656 11 6 0 1.462548 12.152711 4.199078 12 6 0 -0.086737 10.392892 5.137869 13 6 0 -0.045008 9.172786 4.182605 14 6 0 -1.330229 8.307887 4.366046 15 6 0 -1.303515 7.079304 3.446893 16 6 0 -1.463214 7.860769 5.798677 17 6 0 -2.194718 7.255865 8.035743 18 6 0 -0.875993 7.013145 7.769637 19 6 0 2.938077 4.698443 11.320609 20 6 0 0.107486 6.424506 8.696825 21 6 0 -0.142982 6.372143 10.074302 22 6 0 0.779610 5.803985 10.938437 23 6 0 1.975777 5.285897 10.427743 24 6 0 2.242414 5.340323 9.055406 25 6 0 1.310192 5.907569 8.199318 26 6 0 0.060980 9.664507 2.744029 27 6 0 1.175190 9.353308 1.965697 28 6 0 1.265682 9.842697 0.671715 29 6 0 0.286423 10.641201 0.103401 30 6 0 -0.830063 10.957709 0.870903 31 6 0 -0.920384 10.467522 2.162844 32 1 0 4.075889 11.808415 5.891454 33 1 0 0.775079 12.536835 3.457788 34 1 0 0.974040 7.975492 5.303722 35 1 0 -2.195510 8.928148 4.118705 36 1 0 -2.751239 7.051317 8.938283 37 1 0 -1.057073 6.792734 10.479324 38 1 0 0.584414 5.766578 12.004076 39 1 0 3.171416 4.937556 8.667987 40 1 0 1.505836 5.947223 7.134054 41 1 0 1.965558 8.736550 2.373469 42 1 0 0.399759 11.002886 -0.911419 43 1 0 -1.629383 11.578502 0.483762 44 1 0 -0.934962 11.038165 4.903606 45 1 0 -0.171362 10.052839 6.171528 46 1 0 -0.415548 6.478928 3.655481 47 1 0 -2.191348 6.465070 3.611125 48 1 0 -1.283066 7.385943 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828172 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455290 3.838110 5.507736 2.827814 0.000000 6 N 5.987431 5.141100 6.077851 3.061666 1.348118 7 N 7.641819 5.254446 5.409432 4.440971 2.188837 8 N 2.555512 5.213985 7.458663 2.799582 4.384104 9 N 9.343841 12.639402 13.279063 9.057034 10.180081 10 C 7.260261 5.787312 5.977404 4.017297 2.082093 11 C 6.584154 3.950441 5.078053 3.766728 1.345158 12 C 4.072538 2.987900 5.803114 2.416296 1.449815 13 C 4.022204 2.863042 4.882981 1.405451 2.479357 14 C 2.842613 2.978204 5.882771 2.440607 3.840129 15 C 3.723242 3.831230 5.624571 2.928058 5.027439 16 C 1.734138 4.173688 7.184935 2.957888 4.272071 17 C 1.716966 6.252774 9.556596 5.014984 5.939372 18 C 2.539539 6.282227 8.832139 4.118082 5.355398 19 C 8.188734 11.525861 12.375355 8.027986 9.185183 20 C 3.984525 7.575257 9.555704 4.800774 6.068217 21 C 4.696682 8.645379 10.901420 6.118897 7.058579 22 C 6.071701 9.877403 11.715793 7.007542 7.969335 23 C 6.755381 10.156768 11.317762 6.807936 8.010993 24 C 6.293533 9.271132 10.030393 5.656820 7.155573 25 C 4.977564 7.949339 9.076216 4.519315 6.131920 26 C 5.240804 2.369273 3.620454 2.355725 2.961839 27 C 6.417441 3.621024 2.346354 2.650531 3.586600 28 C 7.575740 4.072242 1.343883 4.036205 4.584340 29 C 7.801802 3.615427 2.349590 4.946933 5.053987 30 C 6.868868 2.344345 3.607688 4.795048 4.629465 31 C 5.549013 1.353488 4.062822 3.679077 3.618721 32 H 8.065542 6.861426 6.600042 4.739163 3.123391 33 H 6.732178 3.330847 4.886833 4.254888 2.134255 34 H 4.165834 4.768315 5.749158 0.974487 3.208521 35 H 2.834388 2.249314 6.202167 3.358433 4.122743 36 H 2.452842 7.155913 10.634504 6.078700 6.864755 37 H 4.417749 8.636859 11.407306 6.614399 7.304962 38 H 6.771129 10.732028 12.757831 8.028030 8.818111 39 H 7.120634 9.729153 9.894315 5.846636 7.485676 40 H 4.918512 7.346158 8.078776 3.670798 5.633201 41 H 6.582536 4.511700 2.585917 2.263209 3.717503 42 H 8.834260 4.505995 2.589134 5.989905 6.016344 43 H 7.291733 2.556625 4.508636 5.761144 5.359453 44 H 4.094908 2.295667 6.138471 3.359540 2.079135 45 H 3.531303 3.836599 6.740428 2.705962 2.048109 46 H 4.207386 4.672488 5.544705 2.582346 5.136043 47 H 3.481035 4.401239 6.593751 3.918550 5.940807 48 H 4.619201 3.528283 4.881616 3.307211 5.218814 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480052 6.441601 0.000000 9 N 9.224022 11.339148 7.628601 0.000000 10 C 1.319563 1.359513 5.767889 10.032343 0.000000 11 C 2.201658 1.320655 5.660871 11.374593 2.088853 12 C 2.435474 3.602588 3.348142 10.005444 3.474940 13 C 3.281376 4.363517 2.969815 10.016485 4.256131 14 C 4.615291 5.856740 2.477467 10.048949 5.712047 15 C 5.708677 6.852990 3.164515 10.350902 6.722460 16 C 4.747667 6.427112 1.301697 8.885678 6.006798 17 C 6.097408 8.073821 2.308074 7.753217 7.414513 18 C 5.302305 7.401671 1.381215 6.860056 6.610122 19 C 8.297625 10.464275 6.488058 1.157923 9.187780 20 C 5.691049 7.916405 2.466482 5.385899 6.925262 21 C 6.608431 8.853031 3.731771 4.830891 7.807090 22 C 7.329993 9.584237 4.877061 3.508248 8.427517 23 C 7.240730 9.463025 5.082481 2.596094 8.245801 24 C 6.413290 8.591789 4.250744 3.508571 7.413403 25 C 5.582528 7.775957 2.869327 4.832122 6.708491 26 C 3.968307 4.256368 4.434242 11.372210 4.565966 27 C 4.311123 4.309569 5.216732 11.585263 4.639787 28 C 5.375113 4.839157 6.565200 12.913990 5.453551 29 C 6.067555 5.298167 7.223698 13.977673 6.132606 30 C 5.829435 5.251067 6.683905 13.809463 6.076236 31 C 4.847103 4.747985 5.348178 12.569035 5.340837 32 H 2.099620 2.152030 6.400564 9.769147 1.080735 33 H 3.229964 2.150778 6.133727 12.302812 3.150000 34 H 3.214241 4.975291 1.978808 8.181432 4.336960 35 H 5.108545 6.101509 3.321216 10.943658 6.142896 36 H 6.973753 8.972765 3.350893 7.706277 8.279881 37 H 6.978717 9.172721 4.068942 5.637101 8.202041 38 H 8.164189 10.401731 5.836392 3.487565 9.234011 39 H 6.664927 8.738125 4.893307 3.488211 7.544202 40 H 5.159495 7.245774 2.520733 5.647925 6.255922 41 H 4.110610 4.391351 4.985258 10.809132 4.449004 42 H 7.004075 6.004893 8.298796 14.987975 6.940470 43 H 6.626211 5.929042 7.431466 14.701847 6.849610 44 H 3.264195 3.971170 4.035049 10.905891 4.128818 45 H 2.521363 4.196575 2.733527 9.136773 3.756064 46 H 5.583216 6.871280 2.968482 9.613193 6.584478 47 H 6.623729 7.853549 3.464628 10.531483 7.699706 48 H 6.029661 6.830782 4.169507 11.308960 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755013 2.547396 1.559966 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956856 2.518806 1.506662 2.483359 17 C 7.216279 4.762582 4.810666 3.914175 4.677922 18 C 6.680779 4.355665 4.268651 3.669757 4.344337 19 C 10.414389 8.933225 8.936981 8.922581 9.254998 20 C 7.407985 5.334039 5.287199 4.936577 5.475534 21 C 8.397080 6.366943 6.524208 6.143358 6.765313 22 C 9.283947 7.446825 7.594082 7.342838 7.879662 23 C 9.285084 7.636630 7.628448 7.536993 7.918480 24 C 8.402425 6.804446 6.607894 6.600023 6.859525 25 C 7.418014 5.607317 5.350906 5.237110 5.548871 26 C 3.205108 2.506558 1.523983 2.531169 3.006516 27 C 3.592662 3.568735 2.536958 3.623769 3.675461 28 C 4.221043 4.698753 3.806972 4.768907 4.683879 29 C 4.521338 5.054382 4.348103 5.121334 5.137505 30 C 4.214361 4.367900 3.843128 4.414493 4.679947 31 C 3.558718 3.090520 2.553833 3.112250 3.643569 32 H 3.132448 4.460835 5.181553 6.618661 7.568247 33 H 1.081515 2.856902 3.537616 4.810536 5.839975 34 H 4.348337 2.645105 1.931030 2.509856 3.072169 35 H 4.877054 2.762443 2.165316 1.092984 2.159909 36 H 8.138813 5.719164 5.868627 4.950110 5.679088 37 H 8.632458 6.514125 6.807172 6.304163 7.042580 38 H 10.122836 8.306505 8.554170 8.274274 8.860751 39 H 8.657357 7.268974 6.957097 7.080298 7.202216 40 H 6.864695 5.126891 4.639011 4.612793 4.771710 41 H 3.905896 3.820641 2.739645 3.875091 3.819103 42 H 5.344979 6.099399 5.431038 6.173129 6.106597 43 H 4.867579 5.044417 4.688193 5.085130 5.397140 44 H 2.736170 1.091211 2.188949 2.810627 4.234433 45 H 3.312051 1.091443 2.178593 2.765428 4.188951 46 H 6.001212 4.198178 2.769843 2.164863 1.091992 47 H 6.785713 4.710426 3.502156 2.169655 1.092017 48 H 5.788070 4.239796 2.812088 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400442 26 C 3.861024 6.236342 5.758852 10.319747 6.777576 27 C 4.886776 7.252655 6.585548 10.596693 7.417948 28 C 6.136827 8.537855 7.935593 11.944002 8.799308 29 C 6.574816 8.974331 8.560677 12.968168 9.573896 30 C 5.854474 8.179295 7.946964 12.750437 9.092523 31 C 4.506563 6.813928 6.585653 11.490633 7.752123 32 H 6.802513 8.040161 7.144461 9.017873 7.252917 33 H 5.688173 7.593814 7.199252 11.311184 8.077979 34 H 2.489648 4.245330 3.229469 7.127371 3.830094 35 H 2.120816 4.259075 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734925 2.724660 4.588577 2.160808 38 H 6.861880 5.068454 4.649429 2.673531 3.405619 39 H 6.185298 5.879598 4.636445 2.673579 3.405806 40 H 3.776261 4.027367 2.685753 4.597609 2.150682 41 H 4.924990 7.180646 6.337443 9.864249 6.984469 42 H 7.639958 10.041075 9.638793 13.993269 10.647316 43 H 6.488256 8.719932 8.630994 13.624762 9.850624 44 H 3.343059 5.069818 4.941497 9.816844 6.063089 45 H 2.571589 3.923306 3.505737 8.053024 4.429411 46 H 2.756878 4.791218 4.174169 8.554012 5.068696 47 H 2.695095 4.494731 4.395881 9.426988 5.581275 48 H 3.437675 5.711745 5.399206 10.229407 6.521051 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038293 9.086714 9.048653 7.955545 6.740570 27 C 8.739245 9.657342 9.422897 8.216264 7.123860 28 C 10.121152 11.043235 10.791141 9.566172 8.494234 29 C 10.854866 11.876022 11.752669 10.586010 9.433942 30 C 10.305438 11.423973 11.461909 10.391402 9.153703 31 C 8.942464 10.082142 10.175733 9.154173 7.887184 32 H 8.052834 8.508271 8.217762 7.430238 6.913415 33 H 9.089803 10.064362 10.129069 9.234510 8.167963 34 H 5.155279 6.041793 5.873073 4.756892 3.574043 35 H 6.798175 8.069726 8.394616 7.545772 6.169704 36 H 2.924863 4.245391 5.261167 5.279942 4.283626 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130449 8.762330 7.500620 6.509467 42 H 11.934171 12.945731 12.796265 11.610237 10.478392 43 H 11.013357 12.183945 12.307591 11.286220 10.016506 44 H 7.009643 8.170408 8.489821 7.732953 6.498111 45 H 5.364697 6.456046 6.741610 6.029169 4.846669 46 H 6.425493 7.411168 7.280473 6.125388 4.893985 47 H 6.780642 7.934301 8.075992 7.110802 5.798544 48 H 7.825734 8.926587 8.916020 7.805448 6.523611 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463806 6.245557 7.015982 7.070926 33 H 3.044612 3.538540 3.906568 3.883829 3.429591 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742937 4.022167 4.969707 5.021674 4.065929 36 H 7.287394 8.326642 9.605394 10.008486 9.166975 37 H 8.326578 9.166318 10.530273 11.147891 10.474746 38 H 10.060631 10.676268 12.062390 12.863779 12.365117 39 H 8.192200 8.270700 9.572491 10.686762 10.632431 40 H 5.931115 6.198601 7.549451 8.541105 8.353948 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969038 4.034870 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347496 3.694303 4.800451 5.516752 5.290101 47 H 4.007646 4.731060 5.656814 5.990288 5.435597 48 H 2.667874 3.178216 3.938821 4.281180 3.911132 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972126 4.165173 0.000000 34 H 4.434431 4.965702 4.924724 0.000000 35 H 2.796607 7.125239 4.720576 3.515376 0.000000 36 H 7.805707 8.861310 8.518312 5.286004 5.201890 37 H 9.093217 8.517799 9.254915 5.684294 6.805403 38 H 11.009684 9.276763 10.904667 7.065823 8.938825 39 H 9.467853 7.465648 9.520380 5.037439 8.088553 40 H 7.143709 6.519417 7.581024 2.783307 5.628340 41 H 3.371838 5.125044 4.127367 3.185703 4.516310 42 H 3.388287 7.774439 4.645841 6.937067 6.028442 43 H 2.134542 7.864230 3.942673 6.556791 4.534059 44 H 2.799576 5.165051 2.694558 3.631026 2.580160 45 H 4.099090 4.604306 3.798733 2.525946 3.094541 46 H 4.288555 7.319564 6.176966 2.624377 3.062926 47 H 4.442127 8.545730 6.759403 3.894347 2.514837 48 H 3.111802 7.776621 5.647059 3.725738 2.483806 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866770 10.172359 7.450329 5.536683 42 H 11.070696 12.230976 13.937828 11.671989 9.566231 43 H 9.655718 11.096954 13.091868 11.581510 9.261063 44 H 5.955873 7.009081 8.973004 8.261375 6.070426 45 H 4.829061 5.474475 7.277489 6.600953 4.538230 46 H 5.804402 6.861113 8.438389 6.353531 4.009351 47 H 5.388485 6.968938 8.867603 7.527575 5.133066 48 H 6.710690 8.105498 9.918299 8.070978 5.680780 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966343 4.506574 0.000000 45 H 4.552395 7.169164 6.066642 1.778082 0.000000 46 H 3.522794 6.479776 6.126895 4.755444 4.377551 47 H 4.896048 6.910790 6.020248 4.915507 4.848514 48 H 3.518286 5.183745 4.622181 4.442336 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934154489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= 0.000011 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000037 -0.000017 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2007 57. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000143 -0.000002876 -0.000001243 2 9 -0.000001000 -0.000001298 -0.000000310 3 9 0.000001095 0.000002902 0.000000862 4 8 0.000000422 0.000000958 0.000000208 5 7 -0.000001990 0.000000608 0.000000886 6 7 -0.000002169 0.000001563 0.000001177 7 7 -0.000002781 0.000002224 0.000001688 8 7 0.000000546 -0.000000964 -0.000000700 9 7 0.000001305 0.000001221 0.000000176 10 6 -0.000002612 0.000002201 0.000001727 11 6 -0.000002630 0.000001144 0.000001231 12 6 -0.000001465 -0.000000233 0.000000325 13 6 -0.000000081 0.000000066 -0.000000108 14 6 0.000000510 -0.000001139 -0.000000497 15 6 0.000001922 -0.000000877 -0.000000926 16 6 0.000000398 -0.000001497 -0.000000797 17 6 0.000000157 -0.000002642 -0.000001176 18 6 0.000000437 -0.000001537 -0.000000614 19 6 0.000001043 0.000000825 -0.000000096 20 6 0.000000633 -0.000000924 -0.000000572 21 6 0.000000232 -0.000001453 -0.000000595 22 6 0.000000454 -0.000000937 -0.000000475 23 6 0.000000915 0.000000224 -0.000000161 24 6 0.000001403 0.000000688 -0.000000025 25 6 0.000001236 0.000000125 -0.000000286 26 6 -0.000000021 0.000000398 0.000000099 27 6 0.000000339 0.000001562 0.000000597 28 6 0.000000565 0.000001827 0.000000694 29 6 0.000000069 0.000001198 0.000000431 30 6 -0.000000520 0.000000138 0.000000211 31 6 -0.000000288 -0.000000390 0.000000108 32 1 -0.000002817 0.000002953 0.000002010 33 1 -0.000002593 0.000000797 0.000001049 34 1 0.000000502 0.000000507 0.000000087 35 1 0.000000114 -0.000001849 -0.000000732 36 1 0.000000012 -0.000003294 -0.000001358 37 1 -0.000000292 -0.000002261 -0.000000863 38 1 0.000000048 -0.000001269 -0.000000580 39 1 0.000001817 0.000001558 0.000000124 40 1 0.000001532 0.000000558 -0.000000206 41 1 0.000000872 0.000002045 0.000000569 42 1 0.000000130 0.000001526 0.000000560 43 1 -0.000000814 -0.000000448 0.000000009 44 1 -0.000001769 -0.000000898 0.000000185 45 1 -0.000001512 -0.000000579 0.000000136 46 1 0.000002242 -0.000000206 -0.000000709 47 1 0.000002297 -0.000001623 -0.000001348 48 1 0.000001966 -0.000000623 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000050 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -5.64D-11 DEPred=-3.81D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.19514047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47936 0.52064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 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-0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.988260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947357 6.664807 2 9 0 -2.011677 10.803069 2.889771 3 9 0 2.350251 9.529776 -0.057536 4 8 0 1.107031 8.410682 4.442006 5 7 0 1.134227 11.170544 5.057576 6 7 0 2.182596 10.901233 5.861202 7 7 0 2.702062 12.555213 4.412913 8 7 0 -0.483034 7.355944 6.490640 9 7 0 3.712656 4.225159 12.039506 10 6 0 3.095528 11.755701 5.439675 11 6 0 1.462548 12.152706 4.199081 12 6 0 -0.086746 10.392892 5.137867 13 6 0 -0.045010 9.172787 4.182603 14 6 0 -1.330226 8.307880 4.366042 15 6 0 -1.303501 7.079295 3.446894 16 6 0 -1.463212 7.860769 5.798674 17 6 0 -2.194711 7.255887 8.035747 18 6 0 -0.875991 7.013150 7.769636 19 6 0 2.938076 4.698438 11.320604 20 6 0 0.107487 6.424506 8.696823 21 6 0 -0.142972 6.372158 10.074302 22 6 0 0.779618 5.803998 10.938436 23 6 0 1.975776 5.285893 10.427739 24 6 0 2.242405 5.340303 9.055400 25 6 0 1.310184 5.907551 8.199313 26 6 0 0.060978 9.664508 2.744027 27 6 0 1.175189 9.353313 1.965696 28 6 0 1.265682 9.842702 0.671714 29 6 0 0.286420 10.641205 0.103399 30 6 0 -0.830067 10.957709 0.870900 31 6 0 -0.920389 10.467521 2.162841 32 1 0 4.075875 11.808416 5.891481 33 1 0 0.775086 12.536827 3.457784 34 1 0 0.974039 7.975491 5.303718 35 1 0 -2.195511 8.928135 4.118695 36 1 0 -2.751230 7.051352 8.938292 37 1 0 -1.057057 6.792763 10.479326 38 1 0 0.584430 5.766603 12.004077 39 1 0 3.171400 4.937523 8.667979 40 1 0 1.505822 5.947193 7.134047 41 1 0 1.965559 8.736557 2.373468 42 1 0 0.399756 11.002890 -0.911421 43 1 0 -1.629388 11.578500 0.483759 44 1 0 -0.934970 11.038165 4.903601 45 1 0 -0.171376 10.052838 6.171525 46 1 0 -0.415534 6.478922 3.655491 47 1 0 -2.191333 6.465059 3.611120 48 1 0 -1.283043 7.385930 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828159 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226025 4.800401 0.000000 5 N 5.455263 3.838115 5.507741 2.827808 0.000000 6 N 5.987400 5.141105 6.077867 3.061666 1.348118 7 N 7.641793 5.254456 5.409432 4.440958 2.188837 8 N 2.555512 5.213989 7.458664 2.799586 4.384105 9 N 9.343841 12.639404 13.279065 9.057036 10.180080 10 C 7.260231 5.787319 5.977417 4.017289 2.082093 11 C 6.584132 3.950450 5.078048 3.766716 1.345158 12 C 4.072515 2.987899 5.803115 2.416295 1.449815 13 C 4.022194 2.863042 4.882980 1.405451 2.479356 14 C 2.842614 2.978207 5.882770 2.440607 3.840129 15 C 3.723257 3.831239 5.624570 2.928055 5.027437 16 C 1.734138 4.173687 7.184935 2.957888 4.272064 17 C 1.716966 6.252766 9.556594 5.014980 5.939349 18 C 2.539539 6.282226 8.832139 4.118082 5.355387 19 C 8.188734 11.525863 12.375357 8.027988 9.185181 20 C 3.984525 7.575257 9.555705 4.800776 6.068211 21 C 4.696682 8.645376 10.901416 6.118893 7.058561 22 C 6.071701 9.877401 11.715790 7.007539 7.969321 23 C 6.755381 10.156770 11.317764 6.807938 8.010991 24 C 6.293533 9.271139 10.030400 5.656829 7.155583 25 C 4.977565 7.949345 9.076223 4.519325 6.131930 26 C 5.240796 2.369273 3.620454 2.355725 2.961843 27 C 6.417436 3.621024 2.346354 2.650531 3.586604 28 C 7.575735 4.072242 1.343883 4.036205 4.584345 29 C 7.801796 3.615427 2.349590 4.946933 5.053992 30 C 6.868860 2.344345 3.607688 4.795048 4.629471 31 C 5.549004 1.353488 4.062822 3.679077 3.618725 32 H 8.065509 6.861433 6.600060 4.739156 3.123391 33 H 6.732160 3.330856 4.886817 4.254874 2.134255 34 H 4.165829 4.768316 5.749157 0.974487 3.208521 35 H 2.834386 2.249317 6.202164 3.358433 4.122747 36 H 2.452842 7.155902 10.634501 6.078696 6.864726 37 H 4.417748 8.636852 11.407298 6.614391 7.304934 38 H 6.771129 10.732023 12.757825 8.028024 8.818091 39 H 7.120634 9.729163 9.894326 5.846649 7.485696 40 H 4.918513 7.346169 8.078789 3.670817 5.633223 41 H 6.582533 4.511701 2.585917 2.263209 3.717505 42 H 8.834255 4.505995 2.589134 5.989905 6.016351 43 H 7.291724 2.556625 4.508636 5.761144 5.359459 44 H 4.094887 2.295666 6.138469 3.359539 2.079136 45 H 3.531273 3.836596 6.740431 2.705963 2.048108 46 H 4.207397 4.672499 5.544714 2.582345 5.136041 47 H 3.481061 4.401244 6.593748 3.918549 5.940805 48 H 4.619216 3.528296 4.881609 3.307202 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480050 6.441599 0.000000 9 N 9.224017 11.339138 7.628600 0.000000 10 C 1.319563 1.359513 5.767885 10.032332 0.000000 11 C 2.201658 1.320655 5.660871 11.374588 2.088853 12 C 2.435474 3.602588 3.348148 10.005449 3.474939 13 C 3.281378 4.363513 2.969818 10.016487 4.256131 14 C 4.615290 5.856738 2.477466 10.048947 5.712045 15 C 5.708674 6.852985 3.164505 10.350889 6.722455 16 C 4.747657 6.427103 1.301697 8.885677 6.006787 17 C 6.097377 8.073796 2.308074 7.753217 7.414482 18 C 5.302289 7.401657 1.381215 6.860055 6.610104 19 C 8.297620 10.464264 6.488057 1.157923 9.187768 20 C 5.691037 7.916393 2.466482 5.385898 6.925247 21 C 6.608404 8.853007 3.731770 4.830890 7.807061 22 C 7.329970 9.584214 4.877060 3.508247 8.427490 23 C 7.240723 9.463014 5.082480 2.596094 8.245789 24 C 6.413300 8.591793 4.250744 3.508571 7.413408 25 C 5.582538 7.775961 2.869327 4.832122 6.708496 26 C 3.968315 4.256370 4.434245 11.372212 4.565972 27 C 4.311135 4.309568 5.216734 11.585265 4.639795 28 C 5.375127 4.839160 6.565201 12.913991 5.453563 29 C 6.067568 5.298175 7.223700 13.977675 6.132620 30 C 5.829445 5.251077 6.683907 13.809465 6.076248 31 C 4.847111 4.747992 5.348181 12.569038 5.340846 32 H 2.099620 2.152030 6.400558 9.769132 1.080735 33 H 3.229964 2.150778 6.133729 12.302809 3.150000 34 H 3.214243 4.975284 1.978810 8.181434 4.336956 35 H 5.108548 6.101515 3.321217 10.943659 6.142899 36 H 6.973715 8.972733 3.350893 7.706278 8.279843 37 H 6.978678 9.172687 4.068942 5.637101 8.202000 38 H 8.164157 10.401700 5.836391 3.487564 9.233974 39 H 6.664951 8.738139 4.893307 3.488211 7.544220 40 H 5.159522 7.245791 2.520734 5.647924 6.255943 41 H 4.110622 4.391345 4.985259 10.809133 4.449010 42 H 7.004089 6.004902 8.298798 14.987977 6.940485 43 H 6.626221 5.929054 7.431469 14.701849 6.849623 44 H 3.264194 3.971172 4.035058 10.905898 4.128819 45 H 2.521360 4.196575 2.733533 9.136780 3.756063 46 H 5.583213 6.871274 2.968467 9.613174 6.584472 47 H 6.623727 7.853545 3.464621 10.531474 7.699702 48 H 6.029658 6.830777 4.169498 11.308944 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339598 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956852 2.518805 1.506661 2.483360 17 C 7.216259 4.762565 4.810659 3.914175 4.677929 18 C 6.680769 4.355660 4.268650 3.669757 4.344335 19 C 10.414384 8.933230 8.936983 8.922579 9.254986 20 C 7.407979 5.334040 5.287200 4.936576 5.475526 21 C 8.397062 6.366934 6.524204 6.143357 6.765309 22 C 9.283932 7.446820 7.594079 7.342836 7.879656 23 C 9.285079 7.636634 7.628450 7.536991 7.918469 24 C 8.402431 6.804459 6.607901 6.600022 6.859511 25 C 7.418021 5.607330 5.350914 5.237110 5.548858 26 C 3.205107 2.506559 1.523983 2.531169 3.006518 27 C 3.592657 3.568736 2.536957 3.623768 3.675461 28 C 4.221041 4.698754 3.806972 4.768907 4.683881 29 C 4.521341 5.054382 4.348103 5.121335 5.137510 30 C 4.214367 4.367900 3.843128 4.414495 4.679955 31 C 3.558723 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181553 6.618659 7.568241 33 H 1.081515 2.856902 3.537609 4.810536 5.839974 34 H 4.348331 2.645108 1.931030 2.509852 3.072158 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138787 5.719143 5.868619 4.950110 5.679098 37 H 8.632432 6.514109 6.807164 6.304161 7.042580 38 H 10.122813 8.306495 8.554165 8.274272 8.860746 39 H 8.657372 7.268993 6.957108 7.080298 7.202198 40 H 6.864713 5.126913 4.639025 4.612794 4.771692 41 H 3.905888 3.820642 2.739645 3.875089 3.819098 42 H 5.344982 6.099399 5.431038 6.173129 6.106602 43 H 4.867587 5.044417 4.688193 5.085132 5.397149 44 H 2.736173 1.091211 2.188950 2.810632 4.234438 45 H 3.312052 1.091443 2.178593 2.765426 4.188947 46 H 6.001209 4.198179 2.769846 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788067 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861023 6.236336 5.758850 10.319749 6.777577 27 C 4.886775 7.252651 6.585547 10.596695 7.417949 28 C 6.136826 8.537852 7.935592 11.944003 8.799309 29 C 6.574815 8.974326 8.560676 12.968170 9.573896 30 C 5.854474 8.179289 7.946963 12.750439 9.092524 31 C 4.506562 6.813921 6.585652 11.490635 7.752124 32 H 6.802501 8.040127 7.144440 9.017857 7.252898 33 H 5.688169 7.593798 7.199245 11.311181 8.077975 34 H 2.489647 4.245326 3.229469 7.127373 3.830096 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818102 2.734926 2.724660 4.588576 2.160809 38 H 6.861879 5.068454 4.649429 2.673531 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776262 4.027367 2.685753 4.597608 2.150682 41 H 4.924989 7.180643 6.337442 9.864251 6.984471 42 H 7.639957 10.041071 9.638792 13.993271 10.647317 43 H 6.488256 8.719926 8.630993 13.624764 9.850625 44 H 3.343059 5.069804 4.941496 9.816851 6.063093 45 H 2.571581 3.923282 3.505730 8.053031 4.429412 46 H 2.756876 4.791220 4.174160 8.553992 5.068682 47 H 2.695099 4.494747 4.395883 9.426980 5.581272 48 H 3.437675 5.711752 5.399202 10.229392 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038289 9.086711 9.048654 7.955552 6.740578 27 C 8.739241 9.657339 9.422899 8.216271 7.123868 28 C 10.121148 11.043232 10.791143 9.566179 8.494242 29 C 10.854863 11.876019 11.752671 10.586017 9.433949 30 C 10.305434 11.423970 11.461911 10.391409 9.153710 31 C 8.942460 10.082140 10.175735 9.154180 7.887191 32 H 8.052799 8.508237 8.217746 7.430241 6.913418 33 H 9.089790 10.064351 10.129066 9.234516 8.167970 34 H 5.155276 6.041791 5.873075 4.756900 3.574052 35 H 6.798175 8.069727 8.394617 7.545773 6.169706 36 H 2.924864 4.245392 5.261168 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130446 8.762332 7.500627 6.509475 42 H 11.934167 12.945728 12.796266 11.610244 10.478398 43 H 11.013353 12.183943 12.307593 11.286227 10.016513 44 H 7.009638 8.170407 8.489828 7.732967 6.498125 45 H 5.364688 6.456041 6.741616 6.029184 4.846684 46 H 6.425482 7.411154 7.280455 6.125366 4.893964 47 H 6.780645 7.934301 8.075985 7.110788 5.798530 48 H 7.825729 8.926579 8.916007 7.805431 6.523595 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533733 5.463817 6.245573 7.015999 7.070940 33 H 3.044604 3.538526 3.906555 3.883822 3.429591 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287387 8.326637 9.605390 10.008481 9.166968 37 H 8.326570 9.166310 10.530265 11.147883 10.474738 38 H 10.060625 10.676262 12.062385 12.863773 12.365112 39 H 8.192211 8.270712 9.572502 10.686773 10.632442 40 H 5.931128 6.198615 7.549464 8.541118 8.353960 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347505 3.694311 4.800461 5.516765 5.290115 47 H 4.007646 4.731058 5.656813 5.990288 5.435600 48 H 2.667873 3.178209 3.938817 4.281183 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434431 4.965698 4.924717 0.000000 35 H 2.796607 7.125242 4.720583 3.515375 0.000000 36 H 7.805698 8.861268 8.518292 5.286000 5.201889 37 H 9.093209 8.517751 9.254894 5.684287 6.805403 38 H 11.009679 9.276719 10.904650 7.065819 8.938825 39 H 9.467864 7.465667 9.520393 5.037450 8.088554 40 H 7.143721 6.519438 7.581039 2.783324 5.628341 41 H 3.371838 5.125053 4.127350 3.185702 4.516307 42 H 3.388287 7.774458 4.645835 6.937066 6.028440 43 H 2.134542 7.864245 3.942678 6.556791 4.534059 44 H 2.799574 5.165051 2.694562 3.631030 2.580169 45 H 4.099089 4.604304 3.798734 2.525952 3.094542 46 H 4.288567 7.319557 6.176963 2.624364 3.062927 47 H 4.442129 8.545724 6.759402 3.894339 2.514835 48 H 3.111810 7.776616 5.647056 3.725722 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304751 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257417 8.866763 10.172353 7.450341 5.536698 42 H 11.070691 12.230968 13.937822 11.672000 9.566243 43 H 9.655710 11.096946 13.091862 11.581520 9.261074 44 H 5.955855 7.009069 8.972998 8.261395 6.070449 45 H 4.829033 5.474456 7.277479 6.600976 4.538255 46 H 5.804407 6.861106 8.438377 6.353506 4.009326 47 H 5.388505 6.968948 8.867606 7.527556 5.133046 48 H 6.710700 8.105497 9.918292 8.070958 5.680760 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479789 6.126910 4.755449 4.377547 47 H 4.896043 6.910790 6.020253 4.915512 4.848511 48 H 3.518273 5.183749 4.622194 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938586386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3147 1760. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000020 -0.000003019 -0.000001243 2 9 -0.000000974 -0.000001335 -0.000000229 3 9 0.000001030 0.000002895 0.000000917 4 8 0.000000487 0.000000756 0.000000219 5 7 -0.000002087 0.000000870 0.000000961 6 7 -0.000001890 0.000001132 0.000001081 7 7 -0.000002973 0.000002139 0.000001886 8 7 0.000000655 -0.000000737 -0.000000354 9 7 0.000001285 0.000001219 0.000000157 10 6 -0.000002688 0.000002408 0.000001575 11 6 -0.000002398 0.000001233 0.000001123 12 6 -0.000001511 -0.000000308 0.000000328 13 6 -0.000000112 0.000000056 0.000000091 14 6 0.000000630 -0.000001054 -0.000000666 15 6 0.000001833 -0.000000865 -0.000000821 16 6 0.000000424 -0.000001723 -0.000000773 17 6 0.000000201 -0.000002683 -0.000001142 18 6 0.000000403 -0.000001569 -0.000000816 19 6 0.000001130 0.000000802 -0.000000011 20 6 0.000000634 -0.000000902 -0.000000592 21 6 0.000000148 -0.000001467 -0.000000695 22 6 0.000000364 -0.000000923 -0.000000463 23 6 0.000001000 0.000000165 -0.000000181 24 6 0.000001383 0.000000764 -0.000000064 25 6 0.000001183 0.000000228 -0.000000278 26 6 -0.000000037 0.000000430 0.000000210 27 6 0.000000649 0.000001444 0.000000339 28 6 0.000000445 0.000001903 0.000000615 29 6 0.000000114 0.000001172 0.000000477 30 6 -0.000000330 0.000000097 0.000000118 31 6 -0.000000616 -0.000000178 -0.000000021 32 1 -0.000002847 0.000002930 0.000002005 33 1 -0.000002623 0.000000838 0.000001053 34 1 0.000000509 0.000000599 0.000000095 35 1 0.000000086 -0.000001706 -0.000000780 36 1 0.000000038 -0.000003331 -0.000001405 37 1 -0.000000291 -0.000002329 -0.000000880 38 1 0.000000025 -0.000001347 -0.000000547 39 1 0.000001858 0.000001606 0.000000135 40 1 0.000001542 0.000000594 -0.000000181 41 1 0.000000859 0.000002028 0.000000616 42 1 0.000000121 0.000001506 0.000000627 43 1 -0.000000809 -0.000000457 0.000000064 44 1 -0.000001880 -0.000000904 0.000000123 45 1 -0.000001476 -0.000000560 0.000000194 46 1 0.000002277 -0.000000191 -0.000000727 47 1 0.000002282 -0.000001629 -0.000001321 48 1 0.000001964 -0.000000598 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000090 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 4.82D-11 DEPred=-1.99D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.88076964D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41457 0.58543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 0.00000 2.14316 A14 2.21345 0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A25 1.90670 0.00000 -0.00000 0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 -0.00000 0.00000 -0.00000 1.89908 A38 1.89383 0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 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0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.475460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947342 6.664802 2 9 0 -2.011674 10.803073 2.889775 3 9 0 2.350245 9.529772 -0.057541 4 8 0 1.107030 8.410677 4.442003 5 7 0 1.134234 11.170539 5.057574 6 7 0 2.182606 10.901223 5.861195 7 7 0 2.702069 12.555210 4.412911 8 7 0 -0.483033 7.355949 6.490643 9 7 0 3.712655 4.225167 12.039513 10 6 0 3.095537 11.755693 5.439669 11 6 0 1.462554 12.152704 4.199081 12 6 0 -0.086740 10.392890 5.137868 13 6 0 -0.045009 9.172786 4.182603 14 6 0 -1.330228 8.307883 4.366043 15 6 0 -1.303509 7.079300 3.446892 16 6 0 -1.463213 7.860768 5.798674 17 6 0 -2.194715 7.255873 8.035743 18 6 0 -0.875992 7.013147 7.769636 19 6 0 2.938077 4.698446 11.320610 20 6 0 0.107487 6.424507 8.696824 21 6 0 -0.142981 6.372145 10.074302 22 6 0 0.779610 5.803988 10.938437 23 6 0 1.975777 5.285899 10.427743 24 6 0 2.242414 5.340324 9.055407 25 6 0 1.310192 5.907569 8.199318 26 6 0 0.060977 9.664508 2.744027 27 6 0 1.175187 9.353312 1.965693 28 6 0 1.265678 9.842701 0.671712 29 6 0 0.286417 10.641205 0.103399 30 6 0 -0.830068 10.957712 0.870902 31 6 0 -0.920388 10.467523 2.162843 32 1 0 4.075885 11.808405 5.891472 33 1 0 0.775090 12.536828 3.457787 34 1 0 0.974041 7.975491 5.303717 35 1 0 -2.195511 8.928141 4.118700 36 1 0 -2.751236 7.051332 8.938285 37 1 0 -1.057072 6.792737 10.479323 38 1 0 0.584415 5.766582 12.004076 39 1 0 3.171416 4.937556 8.667988 40 1 0 1.505837 5.947222 7.134054 41 1 0 1.965556 8.736553 2.373463 42 1 0 0.399751 11.002891 -0.911421 43 1 0 -1.629389 11.578504 0.483762 44 1 0 -0.934963 11.038166 4.903603 45 1 0 -0.171369 10.052836 6.171525 46 1 0 -0.415544 6.478923 3.655486 47 1 0 -2.191343 6.465066 3.611119 48 1 0 -1.283053 7.385937 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828165 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455278 3.838114 5.507740 2.827809 0.000000 6 N 5.987416 5.141104 6.077863 3.061664 1.348118 7 N 7.641808 5.254455 5.409435 4.440962 2.188837 8 N 2.555512 5.213986 7.458665 2.799586 4.384101 9 N 9.343841 12.639403 13.279070 9.057038 10.180075 10 C 7.260246 5.787318 5.977416 4.017291 2.082093 11 C 6.584146 3.950450 5.078051 3.766719 1.345158 12 C 4.072529 2.987899 5.803115 2.416295 1.449815 13 C 4.022200 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723248 3.831235 5.624570 2.928056 5.027438 16 C 1.734138 4.173687 7.184935 2.957889 4.272066 17 C 1.716966 6.252769 9.556596 5.014984 5.939361 18 C 2.539539 6.282226 8.832141 4.118084 5.355390 19 C 8.188734 11.525862 12.375362 8.027990 9.185177 20 C 3.984525 7.575256 9.555707 4.800777 6.068210 21 C 4.696681 8.645378 10.901423 6.118899 7.058571 22 C 6.071701 9.877403 11.715797 7.007545 7.969328 23 C 6.755381 10.156768 11.317768 6.807940 8.010986 24 C 6.293534 9.271133 10.030400 5.656825 7.155568 25 C 4.977565 7.949340 9.076221 4.519319 6.131915 26 C 5.240800 2.369273 3.620454 2.355725 2.961842 27 C 6.417439 3.621024 2.346354 2.650531 3.586603 28 C 7.575737 4.072242 1.343883 4.036205 4.584344 29 C 7.801799 3.615427 2.349590 4.946933 5.053992 30 C 6.868864 2.344345 3.607688 4.795048 4.629470 31 C 5.549008 1.353487 4.062822 3.679077 3.618725 32 H 8.065525 6.861433 6.600057 4.739158 3.123391 33 H 6.732173 3.330856 4.886822 4.254878 2.134255 34 H 4.165833 4.768315 5.749158 0.974487 3.208517 35 H 2.834387 2.249316 6.202165 3.358433 4.122746 36 H 2.452841 7.155906 10.634504 6.078700 6.864741 37 H 4.417748 8.636857 11.407308 6.614402 7.304954 38 H 6.771129 10.732027 12.757835 8.028033 8.818104 39 H 7.120635 9.729155 9.894323 5.846641 7.485672 40 H 4.918514 7.346160 8.078783 3.670803 5.633196 41 H 6.582535 4.511700 2.585917 2.263209 3.717503 42 H 8.834257 4.505995 2.589134 5.989905 6.016350 43 H 7.291728 2.556625 4.508636 5.761144 5.359458 44 H 4.094902 2.295666 6.138469 3.359539 2.079135 45 H 3.531290 3.836596 6.740431 2.705964 2.048108 46 H 4.207388 4.672496 5.544712 2.582347 5.136042 47 H 3.481046 4.401241 6.593748 3.918550 5.940806 48 H 4.619208 3.528292 4.881609 3.307203 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480045 6.441596 0.000000 9 N 9.224012 11.339134 7.628601 0.000000 10 C 1.319563 1.359513 5.767882 10.032328 0.000000 11 C 2.201658 1.320655 5.660868 11.374584 2.088853 12 C 2.435474 3.602588 3.348143 10.005445 3.474940 13 C 3.281377 4.363515 2.969817 10.016487 4.256131 14 C 4.615289 5.856739 2.477467 10.048949 5.712045 15 C 5.708674 6.852988 3.164511 10.350899 6.722457 16 C 4.747660 6.427107 1.301697 8.885678 6.006791 17 C 6.097391 8.073808 2.308074 7.753217 7.414496 18 C 5.302293 7.401661 1.381215 6.860056 6.610109 19 C 8.297614 10.464260 6.488058 1.157923 9.187764 20 C 5.691037 7.916393 2.466482 5.385898 6.925247 21 C 6.608417 8.853019 3.731771 4.830890 7.807074 22 C 7.329979 9.584223 4.877061 3.508247 8.427500 23 C 7.240719 9.463011 5.082481 2.596094 8.245786 24 C 6.413281 8.591777 4.250744 3.508571 7.413390 25 C 5.582518 7.775945 2.869327 4.832122 6.708478 26 C 3.968313 4.256371 4.434244 11.372214 4.565971 27 C 4.311132 4.309570 5.216734 11.585269 4.639794 28 C 5.375124 4.839162 6.565202 12.913996 5.453562 29 C 6.067565 5.298177 7.223700 13.977678 6.132619 30 C 5.829443 5.251078 6.683907 13.809466 6.076247 31 C 4.847110 4.747993 5.348180 12.569038 5.340845 32 H 2.099620 2.152030 6.400555 9.769127 1.080735 33 H 3.229964 2.150778 6.133726 12.302805 3.150000 34 H 3.214237 4.975283 1.978811 8.181436 4.336952 35 H 5.108547 6.101514 3.321217 10.943659 6.142899 36 H 6.973732 8.972748 3.350893 7.706277 8.279860 37 H 6.978702 9.172709 4.068943 5.637101 8.202025 38 H 8.164175 10.401717 5.836393 3.487564 9.233993 39 H 6.664920 8.738113 4.893307 3.488211 7.544190 40 H 5.159488 7.245763 2.520733 5.647924 6.255911 41 H 4.110618 4.391348 4.985261 10.809138 4.449009 42 H 7.004087 6.004904 8.298798 14.987981 6.940484 43 H 6.626220 5.929055 7.431468 14.701849 6.849623 44 H 3.264195 3.971171 4.035053 10.905893 4.128818 45 H 2.521361 4.196575 2.733527 9.136775 3.756063 46 H 5.583213 6.871278 2.968475 9.613187 6.584474 47 H 6.623727 7.853547 3.464629 10.531485 7.699703 48 H 6.029657 6.830779 4.169504 11.308954 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956855 2.518806 1.506662 2.483360 17 C 7.216270 4.762575 4.810664 3.914175 4.677925 18 C 6.680772 4.355662 4.268652 3.669757 4.344337 19 C 10.414380 8.933226 8.936983 8.922581 9.254996 20 C 7.407978 5.334038 5.287201 4.936577 5.475532 21 C 8.397072 6.366941 6.524209 6.143358 6.765312 22 C 9.283939 7.446824 7.594083 7.342838 7.879661 23 C 9.285076 7.636630 7.628450 7.536993 7.918477 24 C 8.402417 6.804447 6.607897 6.600024 6.859522 25 C 7.418007 5.607317 5.350908 5.237110 5.548868 26 C 3.205109 2.506558 1.523983 2.531170 3.006517 27 C 3.592659 3.568736 2.536958 3.623769 3.675461 28 C 4.221044 4.698754 3.806972 4.768907 4.683880 29 C 4.521343 5.054382 4.348103 5.121335 5.137508 30 C 4.214368 4.367900 3.843128 4.414494 4.679952 31 C 3.558724 3.090520 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181553 6.618659 7.568242 33 H 1.081515 2.856903 3.537612 4.810538 5.839976 34 H 4.348330 2.645105 1.931030 2.509855 3.072164 35 H 4.877060 2.762446 2.165316 1.092984 2.159909 36 H 8.138801 5.719154 5.868624 4.950109 5.679092 37 H 8.632451 6.514123 6.807173 6.304163 7.042580 38 H 10.122827 8.306503 8.554171 8.274274 8.860749 39 H 8.657349 7.268975 6.957100 7.080299 7.202212 40 H 6.864688 5.126892 4.639014 4.612794 4.771707 41 H 3.905890 3.820642 2.739645 3.875090 3.819100 42 H 5.344984 6.099399 5.431038 6.173129 6.106600 43 H 4.867588 5.044417 4.688193 5.085132 5.397145 44 H 2.736171 1.091211 2.188950 2.810632 4.234437 45 H 3.312052 1.091443 2.178593 2.765426 4.188948 46 H 6.001212 4.198179 2.769846 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319750 6.777578 27 C 4.886776 7.252654 6.585549 10.596699 7.417951 28 C 6.136827 8.537854 7.935594 11.944007 8.799311 29 C 6.574816 8.974329 8.560677 12.968173 9.573898 30 C 5.854474 8.179292 7.946963 12.750439 9.092524 31 C 4.506562 6.813924 6.585653 11.490635 7.752123 32 H 6.802504 8.040141 7.144445 9.017853 7.252899 33 H 5.688172 7.593807 7.199248 11.311177 8.077974 34 H 2.489649 4.245331 3.229472 7.127374 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673579 3.405806 40 H 3.776262 4.027368 2.685753 4.597608 2.150682 41 H 4.924990 7.180646 6.337445 9.864255 6.984473 42 H 7.639958 10.041073 9.638793 13.993274 10.647319 43 H 6.488256 8.719928 8.630994 13.624764 9.850625 44 H 3.343061 5.069814 4.941498 9.816846 6.063091 45 H 2.571584 3.923294 3.505733 8.053026 4.429409 46 H 2.756875 4.791217 4.174164 8.554005 5.068690 47 H 2.695098 4.494740 4.395885 9.426990 5.581278 48 H 3.437675 5.711748 5.399205 10.229401 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086716 9.048655 7.955549 6.740574 27 C 8.739248 9.657345 9.422902 8.216270 7.123865 28 C 10.121154 11.043238 10.791145 9.566178 8.494239 29 C 10.854868 11.876025 11.752673 10.586015 9.433946 30 C 10.305439 11.423974 11.461912 10.391405 9.153706 31 C 8.942464 10.082143 10.175735 9.154176 7.887186 32 H 8.052814 8.508249 8.217742 7.430220 6.913398 33 H 9.089798 10.064357 10.129062 9.234504 8.167957 34 H 5.155282 6.041796 5.873076 4.756896 3.574046 35 H 6.798175 8.069727 8.394617 7.545773 6.169705 36 H 2.924862 4.245391 5.261167 5.279943 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130453 8.762336 7.500626 6.509473 42 H 11.934172 12.945734 12.796269 11.610243 10.478396 43 H 11.013357 12.183946 12.307593 11.286224 10.016509 44 H 7.009644 8.170410 8.489823 7.732955 6.498113 45 H 5.364695 6.456045 6.741610 6.029170 4.846670 46 H 6.425488 7.411161 7.280466 6.125381 4.893978 47 H 6.780645 7.934304 8.075994 7.110803 5.798545 48 H 7.825732 8.926584 8.916016 7.805442 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463815 6.245571 7.015997 7.070939 33 H 3.044608 3.538531 3.906560 3.883827 3.429594 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287391 8.326640 9.605393 10.008483 9.166971 37 H 8.326579 9.166320 10.530275 11.147891 10.474746 38 H 10.060632 10.676271 12.062393 12.863781 12.365118 39 H 8.192205 8.270706 9.572498 10.686768 10.632436 40 H 5.931119 6.198607 7.549456 8.541111 8.353952 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347504 3.694310 4.800459 5.516762 5.290112 47 H 4.007646 4.731058 5.656812 5.990287 5.435597 48 H 2.667872 3.178210 3.938817 4.281181 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376785 0.000000 33 H 2.972129 4.165174 0.000000 34 H 4.434431 4.965695 4.924717 0.000000 35 H 2.796607 7.125241 4.720583 3.515376 0.000000 36 H 7.805702 8.861286 8.518304 5.286004 5.201889 37 H 9.093216 8.517779 9.254911 5.684297 6.805404 38 H 11.009684 9.276741 10.904662 7.065826 8.938825 39 H 9.467857 7.465633 9.520373 5.037442 8.088553 40 H 7.143713 6.519403 7.581018 2.783310 5.628340 41 H 3.371838 5.125051 4.127355 3.185703 4.516308 42 H 3.388287 7.774456 4.645840 6.937067 6.028440 43 H 2.134542 7.864244 3.942680 6.556791 4.534059 44 H 2.799574 5.165051 2.694560 3.631028 2.580167 45 H 4.099089 4.604305 3.798734 2.525949 3.094541 46 H 4.288564 7.319559 6.176966 2.624372 3.062927 47 H 4.442127 8.545726 6.759403 3.894346 2.514835 48 H 3.111807 7.776616 5.647058 3.725729 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866773 10.172363 7.450337 5.536689 42 H 11.070694 12.230977 13.937830 11.671996 9.566236 43 H 9.655713 11.096952 13.091867 11.581514 9.261066 44 H 5.955867 7.009082 8.973005 8.261378 6.070430 45 H 4.829048 5.474472 7.277488 6.600957 4.538232 46 H 5.804402 6.861107 8.438383 6.353524 4.009345 47 H 5.388496 6.968943 8.867606 7.527576 5.133067 48 H 6.710695 8.105498 9.918296 8.070971 5.680774 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479786 6.126906 4.755448 4.377549 47 H 4.896045 6.910788 6.020249 4.915511 4.848512 48 H 3.518276 5.183746 4.622189 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935879659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000003 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2416 613. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000115 -0.000002939 -0.000001230 2 9 -0.000001001 -0.000001318 -0.000000267 3 9 0.000001008 0.000002924 0.000000943 4 8 0.000000424 0.000000888 0.000000233 5 7 -0.000001991 0.000000758 0.000000868 6 7 -0.000002132 0.000001482 0.000001193 7 7 -0.000002983 0.000002189 0.000001695 8 7 0.000000643 -0.000000997 -0.000000641 9 7 0.000001276 0.000001262 0.000000136 10 6 -0.000002577 0.000002184 0.000001678 11 6 -0.000002563 0.000001161 0.000001225 12 6 -0.000001324 -0.000000209 0.000000265 13 6 -0.000000117 -0.000000080 0.000000059 14 6 0.000000557 -0.000001113 -0.000000599 15 6 0.000001846 -0.000000883 -0.000000886 16 6 0.000000371 -0.000001477 -0.000000742 17 6 0.000000141 -0.000002624 -0.000001137 18 6 0.000000434 -0.000001485 -0.000000719 19 6 0.000001155 0.000000746 0.000000018 20 6 0.000000614 -0.000000956 -0.000000545 21 6 0.000000200 -0.000001411 -0.000000648 22 6 0.000000365 -0.000000878 -0.000000485 23 6 0.000000969 0.000000190 -0.000000188 24 6 0.000001354 0.000000719 -0.000000117 25 6 0.000001218 0.000000109 -0.000000278 26 6 -0.000000008 0.000000390 0.000000194 27 6 0.000000517 0.000001468 0.000000477 28 6 0.000000580 0.000001851 0.000000554 29 6 0.000000077 0.000001205 0.000000491 30 6 -0.000000437 0.000000096 0.000000171 31 6 -0.000000504 -0.000000241 -0.000000016 32 1 -0.000002798 0.000002954 0.000002031 33 1 -0.000002572 0.000000819 0.000001087 34 1 0.000000493 0.000000549 0.000000072 35 1 0.000000117 -0.000001762 -0.000000761 36 1 0.000000032 -0.000003314 -0.000001374 37 1 -0.000000275 -0.000002259 -0.000000866 38 1 0.000000048 -0.000001275 -0.000000538 39 1 0.000001829 0.000001554 0.000000130 40 1 0.000001521 0.000000559 -0.000000211 41 1 0.000000874 0.000002035 0.000000607 42 1 0.000000134 0.000001518 0.000000597 43 1 -0.000000807 -0.000000459 0.000000047 44 1 -0.000001876 -0.000000909 0.000000152 45 1 -0.000001496 -0.000000582 0.000000191 46 1 0.000002278 -0.000000197 -0.000000722 47 1 0.000002305 -0.000001626 -0.000001324 48 1 0.000001969 -0.000000618 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001252 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 0.000000046 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -3.87D-11 DEPred=-2.48D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-5.29171183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67764 0.32236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.963856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947345 6.664803 2 9 0 -2.011674 10.803072 2.889774 3 9 0 2.350248 9.529775 -0.057538 4 8 0 1.107030 8.410677 4.442004 5 7 0 1.134231 11.170540 5.057575 6 7 0 2.182604 10.901224 5.861194 7 7 0 2.702064 12.555212 4.412911 8 7 0 -0.483034 7.355946 6.490641 9 7 0 3.712657 4.225170 12.039512 10 6 0 3.095535 11.755695 5.439667 11 6 0 1.462549 12.152706 4.199083 12 6 0 -0.086742 10.392889 5.137869 13 6 0 -0.045009 9.172786 4.182603 14 6 0 -1.330227 8.307881 4.366042 15 6 0 -1.303507 7.079298 3.446892 16 6 0 -1.463214 7.860766 5.798673 17 6 0 -2.194715 7.255875 8.035743 18 6 0 -0.875993 7.013146 7.769636 19 6 0 2.938077 4.698447 11.320608 20 6 0 0.107486 6.424506 8.696823 21 6 0 -0.142977 6.372153 10.074302 22 6 0 0.779614 5.803997 10.938437 23 6 0 1.975777 5.285899 10.427742 24 6 0 2.242409 5.340313 9.055404 25 6 0 1.310187 5.907558 8.199316 26 6 0 0.060978 9.664508 2.744028 27 6 0 1.175188 9.353312 1.965695 28 6 0 1.265680 9.842703 0.671714 29 6 0 0.286420 10.641207 0.103401 30 6 0 -0.830066 10.957713 0.870903 31 6 0 -0.920388 10.467523 2.162843 32 1 0 4.075884 11.808407 5.891469 33 1 0 0.775084 12.536830 3.457790 34 1 0 0.974040 7.975489 5.303717 35 1 0 -2.195511 8.928139 4.118698 36 1 0 -2.751235 7.051335 8.938286 37 1 0 -1.057064 6.792752 10.479324 38 1 0 0.584423 5.766598 12.004077 39 1 0 3.171407 4.937539 8.667984 40 1 0 1.505828 5.947204 7.134050 41 1 0 1.965557 8.736554 2.373466 42 1 0 0.399755 11.002894 -0.911419 43 1 0 -1.629387 11.578505 0.483763 44 1 0 -0.934965 11.038164 4.903605 45 1 0 -0.171370 10.052834 6.171527 46 1 0 -0.415541 6.478922 3.655487 47 1 0 -2.191340 6.465064 3.611117 48 1 0 -1.283049 7.385934 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828164 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660601 4.226025 4.800401 0.000000 5 N 5.455274 3.838113 5.507739 2.827810 0.000000 6 N 5.987413 5.141103 6.077859 3.061664 1.348118 7 N 7.641804 5.254452 5.409433 4.440962 2.188837 8 N 2.555512 5.213987 7.458665 2.799586 4.384103 9 N 9.343841 12.639401 13.279066 9.057035 10.180073 10 C 7.260243 5.787316 5.977411 4.017291 2.082093 11 C 6.584141 3.950447 5.078051 3.766720 1.345158 12 C 4.072525 2.987900 5.803115 2.416296 1.449815 13 C 4.022198 2.863043 4.882980 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723251 3.831237 5.624570 2.928055 5.027438 16 C 1.734138 4.173687 7.184935 2.957889 4.272066 17 C 1.716966 6.252768 9.556595 5.014983 5.939358 18 C 2.539539 6.282225 8.832140 4.118083 5.355390 19 C 8.188734 11.525860 12.375358 8.027988 9.185175 20 C 3.984525 7.575256 9.555706 4.800777 6.068210 21 C 4.696681 8.645375 10.901419 6.118895 7.058564 22 C 6.071701 9.877399 11.715792 7.007541 7.969321 23 C 6.755381 10.156767 11.317765 6.807938 8.010986 24 C 6.293533 9.271135 10.030401 5.656826 7.155574 25 C 4.977565 7.949342 9.076223 4.519322 6.131923 26 C 5.240799 2.369274 3.620454 2.355725 2.961842 27 C 6.417438 3.621024 2.346354 2.650530 3.586602 28 C 7.575737 4.072242 1.343883 4.036205 4.584344 29 C 7.801798 3.615427 2.349590 4.946932 5.053990 30 C 6.868863 2.344345 3.607688 4.795048 4.629468 31 C 5.549007 1.353488 4.062822 3.679077 3.618724 32 H 8.065523 6.861431 6.600051 4.739157 3.123391 33 H 6.732167 3.330853 4.886825 4.254880 2.134255 34 H 4.165832 4.768316 5.749157 0.974487 3.208519 35 H 2.834387 2.249316 6.202164 3.358433 4.122746 36 H 2.452842 7.155905 10.634503 6.078699 6.864737 37 H 4.417748 8.636852 11.407302 6.614395 7.304941 38 H 6.771129 10.732022 12.757829 8.028027 8.818093 39 H 7.120634 9.729158 9.894326 5.846645 7.485683 40 H 4.918513 7.346166 8.078787 3.670811 5.633212 41 H 6.582534 4.511701 2.585917 2.263209 3.717504 42 H 8.834256 4.505995 2.589134 5.989905 6.016348 43 H 7.291727 2.556625 4.508636 5.761144 5.359457 44 H 4.094896 2.295667 6.138470 3.359539 2.079135 45 H 3.531286 3.836597 6.740430 2.705963 2.048109 46 H 4.207391 4.672497 5.544713 2.582346 5.136042 47 H 3.481051 4.401242 6.593748 3.918550 5.940806 48 H 4.619210 3.528294 4.881609 3.307202 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480048 6.441598 0.000000 9 N 9.224011 11.339133 7.628601 0.000000 10 C 1.319563 1.359513 5.767885 10.032327 0.000000 11 C 2.201658 1.320655 5.660869 11.374583 2.088853 12 C 2.435474 3.602588 3.348144 10.005442 3.474939 13 C 3.281376 4.363515 2.969817 10.016485 4.256130 14 C 4.615289 5.856739 2.477466 10.048948 5.712045 15 C 5.708673 6.852987 3.164509 10.350897 6.722456 16 C 4.747661 6.427106 1.301697 8.885677 6.006791 17 C 6.097389 8.073805 2.308074 7.753217 7.414494 18 C 5.302294 7.401661 1.381215 6.860055 6.610110 19 C 8.297614 10.464261 6.488058 1.157923 9.187764 20 C 5.691038 7.916394 2.466482 5.385898 6.925249 21 C 6.608410 8.853012 3.731770 4.830890 7.807068 22 C 7.329973 9.584217 4.877060 3.508247 8.427495 23 C 7.240719 9.463012 5.082480 2.596094 8.245787 24 C 6.413290 8.591786 4.250744 3.508571 7.413400 25 C 5.582529 7.775956 2.869327 4.832122 6.708489 26 C 3.968311 4.256369 4.434244 11.372211 4.565969 27 C 4.311129 4.309568 5.216734 11.585266 4.639791 28 C 5.375121 4.839159 6.565202 12.913992 5.453557 29 C 6.067562 5.298172 7.223700 13.977674 6.132613 30 C 5.829440 5.251073 6.683907 13.809463 6.076242 31 C 4.847108 4.747989 5.348180 12.569036 5.340842 32 H 2.099620 2.152030 6.400559 9.769127 1.080735 33 H 3.229964 2.150778 6.133727 12.302804 3.150000 34 H 3.214239 4.975285 1.978811 8.181433 4.336954 35 H 5.108547 6.101513 3.321217 10.943658 6.142898 36 H 6.973730 8.972745 3.350893 7.706277 8.279858 37 H 6.978690 9.172696 4.068942 5.637101 8.202013 38 H 8.164164 10.401706 5.836391 3.487564 9.233982 39 H 6.664934 8.738128 4.893308 3.488211 7.544206 40 H 5.159506 7.245781 2.520734 5.647924 6.255930 41 H 4.110615 4.391347 4.985260 10.809135 4.449006 42 H 7.004083 6.004899 8.298797 14.987977 6.940478 43 H 6.626217 5.929049 7.431468 14.701847 6.849618 44 H 3.264195 3.971171 4.035053 10.905890 4.128819 45 H 2.521362 4.196575 2.733528 9.136771 3.756064 46 H 5.583213 6.871277 2.968472 9.613183 6.584473 47 H 6.623727 7.853546 3.464627 10.531483 7.699703 48 H 6.029656 6.830778 4.169502 11.308951 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956854 2.518806 1.506662 2.483360 17 C 7.216266 4.762571 4.810662 3.914175 4.677926 18 C 6.680771 4.355660 4.268651 3.669757 4.344336 19 C 10.414379 8.933223 8.936981 8.922580 9.254993 20 C 7.407978 5.334037 5.287200 4.936577 5.475530 21 C 8.397065 6.366934 6.524205 6.143357 6.765312 22 C 9.283933 7.446818 7.594079 7.342837 7.879660 23 C 9.285076 7.636628 7.628448 7.536992 7.918475 24 C 8.402424 6.804451 6.607898 6.600023 6.859519 25 C 7.418015 5.607322 5.350911 5.237110 5.548865 26 C 3.205108 2.506558 1.523983 2.531169 3.006518 27 C 3.592660 3.568736 2.536957 3.623769 3.675461 28 C 4.221043 4.698754 3.806972 4.768907 4.683881 29 C 4.521341 5.054382 4.348103 5.121335 5.137509 30 C 4.214365 4.367900 3.843128 4.414494 4.679953 31 C 3.558722 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181552 6.618659 7.568241 33 H 1.081515 2.856902 3.537613 4.810537 5.839976 34 H 4.348332 2.645106 1.931030 2.509854 3.072162 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138797 5.719150 5.868623 4.950110 5.679094 37 H 8.632438 6.514112 6.807166 6.304161 7.042581 38 H 10.122816 8.306494 8.554165 8.274272 8.860749 39 H 8.657362 7.268982 6.957104 7.080299 7.202208 40 H 6.864704 5.126903 4.639020 4.612795 4.771701 41 H 3.905892 3.820642 2.739645 3.875089 3.819099 42 H 5.344982 6.099399 5.431038 6.173129 6.106601 43 H 4.867584 5.044417 4.688193 5.085132 5.397147 44 H 2.736171 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188948 46 H 6.001212 4.198179 2.769846 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236338 5.758851 10.319748 6.777577 27 C 4.886776 7.252653 6.585548 10.596696 7.417950 28 C 6.136827 8.537853 7.935593 11.944004 8.799310 29 C 6.574815 8.974328 8.560677 12.968170 9.573897 30 C 5.854474 8.179291 7.946963 12.750437 9.092524 31 C 4.506562 6.813923 6.585652 11.490634 7.752123 32 H 6.802505 8.040141 7.144446 9.017854 7.252902 33 H 5.688171 7.593803 7.199247 11.311176 8.077974 34 H 2.489649 4.245330 3.229471 7.127372 3.830096 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734925 2.724660 4.588577 2.160809 38 H 6.861879 5.068454 4.649429 2.673531 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776262 4.027367 2.685753 4.597608 2.150682 41 H 4.924990 7.180645 6.337444 9.864252 6.984472 42 H 7.639958 10.041072 9.638793 13.993271 10.647318 43 H 6.488256 8.719927 8.630993 13.624762 9.850624 44 H 3.343059 5.069809 4.941495 9.816843 6.063089 45 H 2.571584 3.923291 3.505731 8.053023 4.429408 46 H 2.756875 4.791217 4.174162 8.554001 5.068687 47 H 2.695098 4.494742 4.395885 9.426988 5.581277 48 H 3.437675 5.711750 5.399204 10.229399 6.521046 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038290 9.086712 9.048654 7.955550 6.740576 27 C 8.739243 9.657340 9.422899 8.216270 7.123866 28 C 10.121150 11.043234 10.791143 9.566178 8.494241 29 C 10.854864 11.876020 11.752671 10.586016 9.433948 30 C 10.305435 11.423970 11.461910 10.391407 9.153708 31 C 8.942460 10.082139 10.175733 9.154177 7.887188 32 H 8.052809 8.508244 8.217745 7.430232 6.913411 33 H 9.089791 10.064350 10.129062 9.234510 8.167965 34 H 5.155278 6.041793 5.873075 4.756897 3.574049 35 H 6.798174 8.069726 8.394616 7.545773 6.169705 36 H 2.924864 4.245392 5.261167 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762334 7.500627 6.509474 42 H 11.934168 12.945730 12.796267 11.610243 10.478397 43 H 11.013353 12.183942 12.307592 11.286225 10.016511 44 H 7.009636 8.170403 8.489820 7.732958 6.498117 45 H 5.364688 6.456038 6.741608 6.029173 4.846674 46 H 6.425487 7.411160 7.280463 6.125376 4.893973 47 H 6.780647 7.934305 8.075993 7.110798 5.798540 48 H 7.825732 8.926583 8.916013 7.805438 6.523602 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463811 6.245565 7.015991 7.070934 33 H 3.044608 3.538534 3.906562 3.883827 3.429593 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065929 36 H 7.287390 8.326639 9.605392 10.008483 9.166970 37 H 8.326572 9.166313 10.530268 11.147885 10.474740 38 H 10.060626 10.676265 12.062387 12.863775 12.365112 39 H 8.192208 8.270709 9.572501 10.686771 10.632439 40 H 5.931124 6.198612 7.549461 8.541115 8.353957 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347505 3.694311 4.800461 5.516764 5.290113 47 H 4.007646 4.731058 5.656812 5.990288 5.435599 48 H 2.667873 3.178210 3.938817 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965697 4.924719 0.000000 35 H 2.796607 7.125241 4.720582 3.515376 0.000000 36 H 7.805701 8.861285 8.518299 5.286004 5.201889 37 H 9.093210 8.517767 9.254898 5.684291 6.805402 38 H 11.009679 9.276730 10.904651 7.065821 8.938824 39 H 9.467860 7.465651 9.520384 5.037446 8.088554 40 H 7.143718 6.519424 7.581032 2.783318 5.628341 41 H 3.371838 5.125047 4.127359 3.185702 4.516307 42 H 3.388287 7.774449 4.645840 6.937067 6.028440 43 H 2.134542 7.864239 3.942677 6.556791 4.534059 44 H 2.799575 5.165051 2.694560 3.631028 2.580167 45 H 4.099090 4.604305 3.798733 2.525950 3.094543 46 H 4.288566 7.319557 6.176967 2.624369 3.062927 47 H 4.442128 8.545725 6.759403 3.894344 2.514835 48 H 3.111808 7.776614 5.647059 3.725726 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304751 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866766 10.172357 7.450339 5.536695 42 H 11.070693 12.230970 13.937824 11.671999 9.566241 43 H 9.655712 11.096946 13.091862 11.581517 9.261071 44 H 5.955861 7.009070 8.972995 8.261384 6.070438 45 H 4.829043 5.474460 7.277478 6.600963 4.538242 46 H 5.804403 6.861108 8.438382 6.353518 4.009337 47 H 5.388499 6.968947 8.867609 7.527569 5.133058 48 H 6.710697 8.105498 9.918296 8.070967 5.680769 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479788 6.126908 4.755448 4.377548 47 H 4.896044 6.910789 6.020251 4.915511 4.848513 48 H 3.518274 5.183748 4.622192 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937603380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000005 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3089 1528. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000212 -0.000003024 -0.000001312 2 9 -0.000000932 -0.000001331 -0.000000279 3 9 0.000001074 0.000002897 0.000000866 4 8 0.000000392 0.000000820 0.000000294 5 7 -0.000001812 0.000000819 0.000000834 6 7 -0.000002232 0.000001418 0.000001049 7 7 -0.000002863 0.000002249 0.000001565 8 7 0.000000570 -0.000000777 -0.000000749 9 7 0.000001242 0.000001237 0.000000132 10 6 -0.000002607 0.000002195 0.000001866 11 6 -0.000002739 0.000001082 0.000001345 12 6 -0.000001415 -0.000000263 0.000000306 13 6 -0.000000150 0.000000062 -0.000000082 14 6 0.000000535 -0.000001115 -0.000000504 15 6 0.000001877 -0.000000847 -0.000000862 16 6 0.000000349 -0.000001517 -0.000000826 17 6 0.000000069 -0.000002625 -0.000001148 18 6 0.000000421 -0.000001584 -0.000000564 19 6 0.000001232 0.000000735 0.000000069 20 6 0.000000676 -0.000000932 -0.000000556 21 6 0.000000181 -0.000001501 -0.000000608 22 6 0.000000343 -0.000000932 -0.000000486 23 6 0.000000901 0.000000230 -0.000000251 24 6 0.000001412 0.000000766 -0.000000072 25 6 0.000001251 0.000000200 -0.000000270 26 6 -0.000000035 0.000000436 0.000000124 27 6 0.000000413 0.000001515 0.000000546 28 6 0.000000570 0.000001821 0.000000682 29 6 0.000000060 0.000001219 0.000000410 30 6 -0.000000481 0.000000115 0.000000222 31 6 -0.000000393 -0.000000352 0.000000118 32 1 -0.000002781 0.000002965 0.000002012 33 1 -0.000002544 0.000000814 0.000001079 34 1 0.000000537 0.000000578 0.000000070 35 1 0.000000154 -0.000001786 -0.000000758 36 1 0.000000032 -0.000003330 -0.000001351 37 1 -0.000000311 -0.000002320 -0.000000882 38 1 0.000000026 -0.000001346 -0.000000561 39 1 0.000001850 0.000001609 0.000000140 40 1 0.000001540 0.000000606 -0.000000211 41 1 0.000000864 0.000002046 0.000000575 42 1 0.000000129 0.000001522 0.000000569 43 1 -0.000000811 -0.000000447 0.000000025 44 1 -0.000001831 -0.000000922 0.000000155 45 1 -0.000001477 -0.000000550 0.000000147 46 1 0.000002251 -0.000000199 -0.000000740 47 1 0.000002295 -0.000001638 -0.000001332 48 1 0.000001960 -0.000000621 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001258 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 0.000000072 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.46D-11 DEPred=-5.96D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00235 0.00283 0.00396 0.00472 0.00677 Eigenvalues --- 0.00847 0.00958 0.00989 0.01421 0.01653 Eigenvalues --- 0.01762 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02145 0.02152 0.02169 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02237 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02392 0.02485 Eigenvalues --- 0.02512 0.02862 0.03020 0.03728 0.04571 Eigenvalues --- 0.04848 0.05121 0.05341 0.05558 0.05605 Eigenvalues --- 0.05663 0.06050 0.06747 0.06873 0.08043 Eigenvalues --- 0.08262 0.08550 0.09001 0.09457 0.12607 Eigenvalues --- 0.14583 0.15622 0.15837 0.15880 0.15965 Eigenvalues --- 0.15983 0.15993 0.15997 0.16008 0.16012 Eigenvalues --- 0.16042 0.16103 0.16343 0.17686 0.18008 Eigenvalues --- 0.19393 0.20435 0.21993 0.22087 0.22175 Eigenvalues --- 0.22816 0.22962 0.23277 0.23655 0.23860 Eigenvalues --- 0.24469 0.24541 0.24728 0.24983 0.25016 Eigenvalues --- 0.25363 0.25512 0.25865 0.26586 0.27725 Eigenvalues --- 0.29193 0.30156 0.30658 0.31065 0.33127 Eigenvalues --- 0.33576 0.34174 0.34308 0.34559 0.34583 Eigenvalues --- 0.34711 0.34894 0.35091 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35560 0.35640 0.35644 Eigenvalues --- 0.35848 0.36052 0.36263 0.37052 0.38435 Eigenvalues --- 0.39033 0.39730 0.40374 0.42030 0.42552 Eigenvalues --- 0.43227 0.44615 0.45723 0.45848 0.46533 Eigenvalues --- 0.46656 0.47089 0.47398 0.47607 0.48086 Eigenvalues --- 0.49784 0.49939 0.50133 0.52081 0.52744 Eigenvalues --- 0.53462 0.54378 0.56202 0.58619 0.61307 Eigenvalues --- 0.65033 0.68818 1.30160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.14557941D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35319084D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 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-0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.026455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963084 7.947301 6.664788 2 9 0 -2.011661 10.803096 2.889794 3 9 0 2.350223 9.529754 -0.057557 4 8 0 1.107022 8.410654 4.441990 5 7 0 1.134259 11.170518 5.057571 6 7 0 2.182639 10.901183 5.861175 7 7 0 2.702095 12.555188 4.412910 8 7 0 -0.483037 7.355959 6.490645 9 7 0 3.712668 4.225226 12.039534 10 6 0 3.095571 11.755654 5.439651 11 6 0 1.462575 12.152694 4.199090 12 6 0 -0.086721 10.392879 5.137871 13 6 0 -0.045009 9.172778 4.182600 14 6 0 -1.330237 8.307890 4.366044 15 6 0 -1.303540 7.079312 3.446885 16 6 0 -1.463220 7.860765 5.798672 17 6 0 -2.194731 7.255835 8.035729 18 6 0 -0.876000 7.013137 7.769633 19 6 0 2.938087 4.698492 11.320626 20 6 0 0.107484 6.424511 8.696825 21 6 0 -0.143014 6.372096 10.074295 22 6 0 0.779582 5.803954 10.938435 23 6 0 1.975783 5.285932 10.427754 24 6 0 2.242449 5.340408 9.055426 25 6 0 1.310222 5.907639 8.199332 26 6 0 0.060975 9.664506 2.744027 27 6 0 1.175175 9.353299 1.965685 28 6 0 1.265664 9.842693 0.671705 29 6 0 0.286410 10.641212 0.103402 30 6 0 -0.830066 10.957729 0.870914 31 6 0 -0.920384 10.467536 2.162853 32 1 0 4.075925 11.808353 5.891443 33 1 0 0.775104 12.536834 3.457810 34 1 0 0.974037 7.975477 5.303710 35 1 0 -2.195514 8.928160 4.118710 36 1 0 -2.751257 7.051277 8.938264 37 1 0 -1.057133 6.792634 10.479308 38 1 0 0.584363 5.766507 12.004068 39 1 0 3.171476 4.937691 8.668016 40 1 0 1.505891 5.947331 7.134073 41 1 0 1.965540 8.736529 2.373447 42 1 0 0.399742 11.002901 -0.911417 43 1 0 -1.629381 11.578534 0.483782 44 1 0 -0.934939 11.038163 4.903617 45 1 0 -0.171344 10.052821 6.171528 46 1 0 -0.415581 6.478923 3.655468 47 1 0 -2.191381 6.465089 3.611113 48 1 0 -1.283087 7.385956 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828183 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660610 4.226024 4.800402 0.000000 5 N 5.455318 3.838108 5.507740 2.827814 0.000000 6 N 5.987460 5.141097 6.077852 3.061662 1.348118 7 N 7.641847 5.254446 5.409448 4.440976 2.188837 8 N 2.555512 5.213979 7.458666 2.799582 4.384086 9 N 9.343843 12.639385 13.279077 9.057034 10.180034 10 C 7.260290 5.787310 5.977413 4.017298 2.082093 11 C 6.584182 3.950441 5.078068 3.766734 1.345158 12 C 4.072565 2.987896 5.803116 2.416296 1.449815 13 C 4.022215 2.863041 4.882981 1.405451 2.479357 14 C 2.842611 2.978205 5.882769 2.440606 3.840129 15 C 3.723223 3.831233 5.624567 2.928057 5.027439 16 C 1.734138 4.173688 7.184935 2.957889 4.272072 17 C 1.716966 6.252777 9.556599 5.014991 5.939389 18 C 2.539540 6.282224 8.832144 4.118087 5.355394 19 C 8.188736 11.525845 12.375367 8.027986 9.185138 20 C 3.984526 7.575248 9.555711 4.800777 6.068198 21 C 4.696680 8.645384 10.901443 6.118919 7.058598 22 C 6.071700 9.877402 11.715816 7.007560 7.969340 23 C 6.755383 10.156754 11.317772 6.807936 8.010954 24 C 6.293537 9.271107 10.030388 5.656800 7.155495 25 C 4.977569 7.949314 9.076207 4.519291 6.131845 26 C 5.240810 2.369273 3.620454 2.355725 2.961840 27 C 6.417444 3.621024 2.346354 2.650531 3.586603 28 C 7.575742 4.072241 1.343883 4.036205 4.584343 29 C 7.801804 3.615427 2.349590 4.946933 5.053989 30 C 6.868873 2.344345 3.607688 4.795048 4.629465 31 C 5.549020 1.353487 4.062822 3.679077 3.618720 32 H 8.065570 6.861424 6.600049 4.739162 3.123391 33 H 6.732203 3.330848 4.886853 4.254896 2.134255 34 H 4.165843 4.768313 5.749160 0.974487 3.208511 35 H 2.834389 2.249316 6.202165 3.358432 4.122744 36 H 2.452840 7.155916 10.634507 6.078709 6.864777 37 H 4.417745 8.636878 11.407341 6.614436 7.305020 38 H 6.771126 10.732034 12.757864 8.028057 8.818137 39 H 7.120639 9.729117 9.894297 5.846600 7.485566 40 H 4.918520 7.346123 8.078750 3.670745 5.633086 41 H 6.582539 4.511700 2.585916 2.263210 3.717506 42 H 8.834261 4.505995 2.589134 5.989905 6.016347 43 H 7.291738 2.556626 4.508636 5.761144 5.359452 44 H 4.094939 2.295663 6.138471 3.359540 2.079135 45 H 3.531335 3.836595 6.740430 2.705963 2.048109 46 H 4.207364 4.672494 5.544709 2.582348 5.136046 47 H 3.481007 4.401239 6.593745 3.918551 5.940807 48 H 4.619186 3.528289 4.881606 3.307205 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480031 6.441586 0.000000 9 N 9.223964 11.339088 7.628604 0.000000 10 C 1.319563 1.359513 5.767872 10.032278 0.000000 11 C 2.201658 1.320655 5.660857 11.374543 2.088853 12 C 2.435474 3.602589 3.348126 10.005411 3.474940 13 C 3.281374 4.363521 2.969810 10.016477 4.256133 14 C 4.615288 5.856743 2.477468 10.048954 5.712047 15 C 5.708673 6.852994 3.164528 10.350931 6.722460 16 C 4.747667 6.427114 1.301696 8.885680 6.006799 17 C 6.097427 8.073838 2.308073 7.753219 7.414532 18 C 5.302300 7.401668 1.381215 6.860057 6.610118 19 C 8.297571 10.464220 6.488061 1.157923 9.187720 20 C 5.691026 7.916384 2.466483 5.385900 6.925239 21 C 6.608455 8.853053 3.731775 4.830890 7.807115 22 C 7.329999 9.584243 4.877065 3.508247 8.427524 23 C 7.240683 9.462979 5.082483 2.596094 8.245751 24 C 6.413192 8.591698 4.250743 3.508572 7.413300 25 C 5.582434 7.775874 2.869324 4.832123 6.708397 26 C 3.968305 4.256375 4.434240 11.372207 4.565968 27 C 4.311122 4.309581 5.216733 11.585268 4.639792 28 C 5.375113 4.839170 6.565201 12.913996 5.453557 29 C 6.067555 5.298178 7.223698 13.977674 6.132611 30 C 5.829433 5.251073 6.683903 13.809457 6.076238 31 C 4.847101 4.747989 5.348175 12.569027 5.340838 32 H 2.099620 2.152030 6.400546 9.769073 1.080735 33 H 3.229964 2.150778 6.133716 12.302767 3.150000 34 H 3.214225 4.975285 1.978809 8.181431 4.336949 35 H 5.108545 6.101513 3.321215 10.943658 6.142897 36 H 6.973778 8.972787 3.350894 7.706281 8.279906 37 H 6.978787 9.172787 4.068950 5.637100 8.202114 38 H 8.164222 10.401763 5.836397 3.487563 9.234047 39 H 6.664787 8.737992 4.893305 3.488213 7.544052 40 H 5.159352 7.245648 2.520728 5.647925 6.255779 41 H 4.110610 4.391364 4.985261 10.809142 4.449011 42 H 7.004076 6.004905 8.298796 14.987978 6.940475 43 H 6.626210 5.929046 7.431463 14.701838 6.849612 44 H 3.264196 3.971168 4.035034 10.905855 4.128818 45 H 2.521364 4.196574 2.733505 9.136734 3.756064 46 H 5.583214 6.871290 2.968497 9.613228 6.584481 47 H 6.623727 7.853553 3.464649 10.531527 7.699707 48 H 6.029653 6.830784 4.169518 11.308987 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339608 1.550138 0.000000 14 C 4.755017 2.547396 1.559966 0.000000 15 C 5.827213 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956858 2.518808 1.506662 2.483359 17 C 7.216295 4.762597 4.810673 3.914174 4.677914 18 C 6.680775 4.355661 4.268653 3.669759 4.344344 19 C 10.414343 8.933194 8.936974 8.922586 9.255026 20 C 7.407967 5.334023 5.287197 4.936580 5.475548 21 C 8.397099 6.366957 6.524224 6.143364 6.765319 22 C 9.283952 7.446828 7.594092 7.342844 7.879674 23 C 9.285045 7.636602 7.628441 7.536997 7.918504 24 C 8.402347 6.804390 6.607870 6.600025 6.859559 25 C 7.417942 5.607260 5.350880 5.237110 5.548903 26 C 3.205117 2.506558 1.523982 2.531169 3.006516 27 C 3.592675 3.568736 2.536957 3.623768 3.675459 28 C 4.221057 4.698754 3.806972 4.768906 4.683877 29 C 4.521350 5.054382 4.348103 5.121334 5.137504 30 C 4.214368 4.367899 3.843127 4.414493 4.679949 31 C 3.558723 3.090518 2.553832 3.112250 3.643571 32 H 3.132447 4.460836 5.181553 6.618660 7.568245 33 H 1.081515 2.856902 3.537623 4.810542 5.839985 34 H 4.348333 2.645097 1.931029 2.509859 3.072177 35 H 4.877058 2.762444 2.165316 1.092984 2.159909 36 H 8.138833 5.719182 5.868636 4.950108 5.679078 37 H 8.632515 6.514170 6.807203 6.304172 7.042577 38 H 10.122862 8.306523 8.554189 8.274281 8.860758 39 H 8.657246 7.268895 6.957061 7.080298 7.202258 40 H 6.864586 5.126805 4.638965 4.612791 4.771755 41 H 3.905910 3.820643 2.739646 3.875089 3.819099 42 H 5.344990 6.099399 5.431038 6.173128 6.106596 43 H 4.867583 5.044415 4.688193 5.085131 5.397142 44 H 2.736167 1.091211 2.188949 2.810629 4.234434 45 H 3.312050 1.091443 2.178593 2.765428 4.188950 46 H 6.001223 4.198181 2.769847 2.164864 1.091992 47 H 6.785718 4.710427 3.502155 2.169656 1.092018 48 H 5.788074 4.239794 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224407 1.367026 0.000000 19 C 7.737147 6.608809 5.702139 0.000000 20 C 3.595723 2.535416 1.474248 4.227977 0.000000 21 C 4.715933 3.024283 2.501933 3.721219 1.401043 22 C 5.973089 4.402294 3.774173 2.455048 2.421079 23 C 6.315449 5.195717 4.263978 1.438171 2.789806 24 C 5.539912 4.939352 3.765104 2.455015 2.421147 25 C 4.155701 3.758868 2.487235 3.722157 1.400441 26 C 3.861025 6.236347 5.758854 10.319744 6.777576 27 C 4.886776 7.252659 6.585552 10.596698 7.417952 28 C 6.136827 8.537858 7.935597 11.944007 8.799312 29 C 6.574816 8.974333 8.560679 12.968170 9.573897 30 C 5.854475 8.179297 7.946964 12.750431 9.092521 31 C 4.506563 6.813931 6.585653 11.490625 7.752119 32 H 6.802513 8.040181 7.144456 9.017806 7.252892 33 H 5.688177 7.593827 7.199249 11.311143 8.077963 34 H 2.489652 4.245339 3.229476 7.127370 3.830097 35 H 2.120816 4.259074 4.328702 9.803649 5.703612 36 H 3.488746 1.079877 2.209919 6.601505 2.936584 37 H 4.818108 2.734915 2.724660 4.588576 2.160809 38 H 6.861884 5.068448 4.649429 2.673530 3.405619 39 H 6.185297 5.879605 4.636446 2.673579 3.405806 40 H 3.776261 4.027377 2.685756 4.597608 2.150683 41 H 4.924990 7.180651 6.337449 9.864259 6.984476 42 H 7.639958 10.041077 9.638795 13.993271 10.647318 43 H 6.488257 8.719934 8.630994 13.624754 9.850620 44 H 3.343062 5.069833 4.941493 9.816810 6.063073 45 H 2.571590 3.923324 3.505732 8.052987 4.429390 46 H 2.756875 4.791206 4.174174 8.554044 5.068712 47 H 2.695097 4.494722 4.395893 9.427030 5.581299 48 H 3.437674 5.711739 5.399211 10.229431 6.521062 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038309 9.086726 9.048650 7.955527 6.740550 27 C 8.739265 9.657360 9.422901 8.216252 7.123845 28 C 10.121172 11.043253 10.791146 9.566161 8.494222 29 C 10.854882 11.876036 11.752670 10.585997 9.433928 30 C 10.305450 11.423981 11.461905 10.391384 9.153685 31 C 8.942474 10.082149 10.175726 9.154153 7.887163 32 H 8.052862 8.508279 8.217706 7.430123 6.913312 33 H 9.089819 10.064365 10.129034 9.234443 8.167901 34 H 5.155300 6.041809 5.873072 4.756872 3.574018 35 H 6.798177 8.069728 8.394616 7.545769 6.169701 36 H 2.924856 4.245388 5.261171 5.279952 4.283636 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327041 9.130472 8.762339 7.500610 6.509454 42 H 11.934187 12.945746 12.796267 11.610226 10.478379 43 H 11.013366 12.183950 12.307584 11.286202 10.016488 44 H 7.009653 8.170408 8.489791 7.732899 6.498058 45 H 5.364711 6.456046 6.741576 6.029104 4.846603 46 H 6.425500 7.411181 7.280501 6.125429 4.894023 47 H 6.780648 7.934316 8.076030 7.110858 5.798597 48 H 7.825741 8.926599 8.916042 7.805477 6.523637 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533727 5.463809 6.245562 7.015986 7.070927 33 H 3.044624 3.538558 3.906587 3.883846 3.429602 34 H 3.199762 3.616803 5.002700 5.884061 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287399 8.326646 9.605397 10.008489 9.166978 37 H 8.326608 9.166351 10.530305 11.147919 10.474771 38 H 10.060651 10.676295 12.062417 12.863801 12.365133 39 H 8.192169 8.270674 9.572468 10.686738 10.632403 40 H 5.931077 6.198567 7.549421 8.541077 8.353918 41 H 2.150776 1.082290 2.146939 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347502 3.694308 4.800456 5.516758 5.290108 47 H 4.007644 4.731056 5.656809 5.990283 5.435594 48 H 2.667870 3.178208 3.938813 4.281177 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434430 4.965690 4.924723 0.000000 35 H 2.796607 7.125239 4.720581 3.515378 0.000000 36 H 7.805710 8.861337 8.518329 5.286014 5.201888 37 H 9.093241 8.517878 9.254964 5.684329 6.805409 38 H 11.009698 9.276804 10.904688 7.065847 8.938827 39 H 9.467822 7.465479 9.520284 5.037404 8.088548 40 H 7.143675 6.519263 7.580930 2.783249 5.628335 41 H 3.371838 5.125049 4.127384 3.185706 4.516308 42 H 3.388287 7.774444 4.645858 6.937068 6.028440 43 H 2.134543 7.864231 3.942681 6.556791 4.534059 44 H 2.799573 5.165051 2.694553 3.631020 2.580163 45 H 4.099088 4.604306 3.798730 2.525938 3.094541 46 H 4.288562 7.319565 6.176980 2.624389 3.062927 47 H 4.442125 8.545730 6.759410 3.894359 2.514834 48 H 3.111803 7.776616 5.647068 3.725741 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304727 0.000000 38 H 4.709155 2.464211 0.000000 39 H 6.294366 4.960114 4.302248 0.000000 40 H 4.753641 4.298166 4.959714 2.479219 0.000000 41 H 8.257425 8.866808 10.172392 7.450305 5.536648 42 H 11.070698 12.231005 13.937850 11.671967 9.566205 43 H 9.655720 11.096975 13.091879 11.581481 9.261034 44 H 5.955892 7.009122 8.973018 8.261301 6.070351 45 H 4.829083 5.474524 7.277506 6.600867 4.538134 46 H 5.804387 6.861108 8.438397 6.353582 4.009406 47 H 5.388471 6.968925 8.867608 7.527646 5.133142 48 H 6.710681 8.105497 9.918306 8.071014 5.680815 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966342 4.506571 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522797 6.479782 6.126903 4.755447 4.377552 47 H 4.896044 6.910784 6.020246 4.915508 4.848515 48 H 3.518275 5.183742 4.622185 4.442337 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722505 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936091023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000001 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 384. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000047 -0.000002907 -0.000001169 2 9 -0.000001193 -0.000001258 -0.000000252 3 9 0.000000894 0.000002954 0.000001032 4 8 0.000000403 0.000000956 0.000000228 5 7 -0.000002405 0.000000517 0.000001070 6 7 -0.000001995 0.000001704 0.000001318 7 7 -0.000003035 0.000002363 0.000001958 8 7 0.000000966 -0.000001203 -0.000000260 9 7 0.000001325 0.000001221 0.000000156 10 6 -0.000002508 0.000001941 0.000001422 11 6 -0.000002336 0.000001089 0.000000935 12 6 -0.000001171 -0.000000141 0.000000249 13 6 0.000000134 -0.000000084 0.000000316 14 6 0.000000620 -0.000001193 -0.000000738 15 6 0.000001833 -0.000000945 -0.000000948 16 6 0.000000124 -0.000001395 -0.000000574 17 6 0.000000254 -0.000002714 -0.000001125 18 6 0.000000406 -0.000001318 -0.000001096 19 6 0.000001029 0.000000855 -0.000000091 20 6 0.000000465 -0.000000966 -0.000000477 21 6 0.000000215 -0.000001329 -0.000000674 22 6 0.000000383 -0.000000948 -0.000000464 23 6 0.000000967 0.000000167 -0.000000045 24 6 0.000001308 0.000000781 -0.000000287 25 6 0.000001303 -0.000000031 -0.000000309 26 6 0.000000076 0.000000357 0.000000229 27 6 0.000000579 0.000001426 0.000000425 28 6 0.000000610 0.000001890 0.000000369 29 6 0.000000025 0.000001191 0.000000635 30 6 -0.000000357 0.000000081 0.000000066 31 6 -0.000000443 -0.000000151 -0.000000245 32 1 -0.000002824 0.000002956 0.000002039 33 1 -0.000002647 0.000000860 0.000001041 34 1 0.000000457 0.000000565 -0.000000019 35 1 0.000000039 -0.000001765 -0.000000759 36 1 0.000000088 -0.000003349 -0.000001385 37 1 -0.000000296 -0.000002221 -0.000000859 38 1 0.000000033 -0.000001280 -0.000000540 39 1 0.000001873 0.000001561 0.000000131 40 1 0.000001519 0.000000604 -0.000000190 41 1 0.000000867 0.000002027 0.000000656 42 1 0.000000141 0.000001499 0.000000626 43 1 -0.000000819 -0.000000468 0.000000072 44 1 -0.000001865 -0.000000909 0.000000181 45 1 -0.000001568 -0.000000612 0.000000206 46 1 0.000002282 -0.000000162 -0.000000709 47 1 0.000002318 -0.000001603 -0.000001304 48 1 0.000001976 -0.000000614 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000001259 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 0.000000081 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 86 138 DE= 6.68D-11 DEPred=-4.03D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.88715507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481040D-03 Quartic linear search produced a step of -0.84546. Iteration 1 RMS(Cart)= 0.00004348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95441 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93272 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09820 0.00000 -0.00000 0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.10286 0.00000 0.00000 -0.00000 0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 0.00000 0.00000 2.10656 A67 2.12954 0.00000 0.00000 -0.00000 0.00000 2.12954 A68 2.04667 -0.00000 -0.00000 0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A72 2.06798 -0.00000 -0.00000 0.00000 0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 0.00000 -0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 -0.00000 0.00000 2.06237 A76 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 -0.00000 0.00000 2.12373 A80 2.08061 -0.00000 -0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 -0.00000 0.00000 2.07853 A82 2.05546 -0.00000 -0.00000 0.00000 -0.00000 2.05546 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 A85 3.14197 -0.00000 -0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D2 3.12094 0.00000 0.00001 -0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23654 0.00000 0.00001 0.00001 0.00002 1.23657 D6 -0.88330 0.00000 0.00001 0.00001 0.00002 -0.88327 D7 -2.98147 0.00000 0.00001 0.00001 0.00002 -2.98144 D8 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08470 -0.00000 -0.00001 0.00000 -0.00000 3.08469 D10 -0.00747 -0.00000 -0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 0.00000 0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07918 -0.00000 0.00000 0.00000 0.00000 -3.07918 D13 0.07109 0.00000 0.00001 0.00000 0.00001 0.07110 D14 -1.57216 -0.00000 -0.00001 -0.00001 -0.00001 -1.57218 D15 2.57284 -0.00000 -0.00001 -0.00001 -0.00002 2.57282 D16 0.52018 -0.00000 -0.00001 -0.00001 -0.00002 0.52017 D17 1.49267 -0.00000 -0.00001 -0.00001 -0.00002 1.49264 D18 -0.64552 -0.00000 -0.00001 -0.00001 -0.00002 -0.64554 D19 -2.69817 -0.00000 -0.00001 -0.00001 -0.00003 -2.69820 D20 -0.00319 0.00000 0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 -0.00000 0.00000 -0.00000 3.13164 D22 -0.00109 -0.00000 -0.00000 0.00000 -0.00000 -0.00109 D23 -3.13579 0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 -0.00000 0.00000 0.00507 D25 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 -0.00000 -0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 -0.00001 0.00000 -0.00000 -3.12765 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3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.574599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947355 6.664805 2 9 0 -2.011675 10.803075 2.889777 3 9 0 2.350236 9.529768 -0.057548 4 8 0 1.107033 8.410685 4.442003 5 7 0 1.134234 11.170544 5.057573 6 7 0 2.182602 10.901232 5.861199 7 7 0 2.702073 12.555208 4.412907 8 7 0 -0.483032 7.355948 6.490643 9 7 0 3.712649 4.225157 12.039514 10 6 0 3.095536 11.755699 5.439672 11 6 0 1.462558 12.152702 4.199075 12 6 0 -0.086740 10.392895 5.137867 13 6 0 -0.045008 9.172791 4.182602 14 6 0 -1.330224 8.307883 4.366043 15 6 0 -1.303497 7.079296 3.446897 16 6 0 -1.463210 7.860771 5.798675 17 6 0 -2.194712 7.255883 8.035745 18 6 0 -0.875991 7.013150 7.769638 19 6 0 2.938072 4.698437 11.320611 20 6 0 0.107487 6.424506 8.696825 21 6 0 -0.142984 6.372139 10.074302 22 6 0 0.779605 5.803979 10.938437 23 6 0 1.975773 5.285893 10.427744 24 6 0 2.242414 5.340323 9.055408 25 6 0 1.310193 5.907570 8.199320 26 6 0 0.060976 9.664511 2.744026 27 6 0 1.175183 9.353312 1.965690 28 6 0 1.265671 9.842699 0.671708 29 6 0 0.286409 10.641203 0.103396 30 6 0 -0.830074 10.957711 0.870902 31 6 0 -0.920391 10.467525 2.162843 32 1 0 4.075882 11.808413 5.891479 33 1 0 0.775098 12.536821 3.457775 34 1 0 0.974043 7.975494 5.303715 35 1 0 -2.195509 8.928136 4.118695 36 1 0 -2.751234 7.051345 8.938288 37 1 0 -1.057077 6.792728 10.479323 38 1 0 0.584407 5.766568 12.004075 39 1 0 3.171416 4.937558 8.667990 40 1 0 1.505840 5.947228 7.134056 41 1 0 1.965553 8.736553 2.373459 42 1 0 0.399741 11.002887 -0.911425 43 1 0 -1.629395 11.578504 0.483763 44 1 0 -0.934963 11.038170 4.903604 45 1 0 -0.171368 10.052840 6.171525 46 1 0 -0.415530 6.478924 3.655495 47 1 0 -2.191329 6.465060 3.611123 48 1 0 -1.283039 7.385930 2.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828158 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660600 4.226024 4.800402 0.000000 5 N 5.455270 3.838113 5.507746 2.827806 0.000000 6 N 5.987406 5.141103 6.077877 3.061665 1.348117 7 N 7.641800 5.254456 5.409440 4.440954 2.188837 8 N 2.555512 5.213987 7.458667 2.799589 4.384105 9 N 9.343842 12.639406 13.279081 9.057044 10.180085 10 C 7.260237 5.787319 5.977430 4.017288 2.082093 11 C 6.584139 3.950449 5.078050 3.766710 1.345158 12 C 4.072521 2.987897 5.803118 2.416294 1.449815 13 C 4.022196 2.863041 4.882981 1.405451 2.479355 14 C 2.842613 2.978208 5.882767 2.440606 3.840129 15 C 3.723253 3.831243 5.624563 2.928052 5.027436 16 C 1.734138 4.173686 7.184934 2.957890 4.272065 17 C 1.716966 6.252765 9.556595 5.014985 5.939358 18 C 2.539539 6.282225 8.832143 4.118087 5.355392 19 C 8.188735 11.525865 12.375371 8.027997 9.185186 20 C 3.984525 7.575257 9.555712 4.800782 6.068216 21 C 4.696681 8.645380 10.901429 6.118905 7.058580 22 C 6.071701 9.877405 11.715805 7.007552 7.969338 23 C 6.755382 10.156770 11.317776 6.807946 8.010995 24 C 6.293535 9.271135 10.030407 5.656830 7.155573 25 C 4.977566 7.949341 9.076226 4.519324 6.131919 26 C 5.240795 2.369273 3.620454 2.355725 2.961843 27 C 6.417435 3.621024 2.346354 2.650532 3.586607 28 C 7.575733 4.072242 1.343883 4.036206 4.584349 29 C 7.801793 3.615427 2.349590 4.946933 5.053996 30 C 6.868857 2.344345 3.607688 4.795049 4.629472 31 C 5.549002 1.353487 4.062822 3.679077 3.618726 32 H 8.065515 6.861433 6.600076 4.739156 3.123391 33 H 6.732167 3.330856 4.886811 4.254866 2.134255 34 H 4.165832 4.768314 5.749158 0.974487 3.208519 35 H 2.834386 2.249318 6.202159 3.358433 4.122751 36 H 2.452841 7.155900 10.634502 6.078701 6.864736 37 H 4.417747 8.636860 11.407314 6.614408 7.304964 38 H 6.771128 10.732030 12.757844 8.028040 8.818115 39 H 7.120636 9.729156 9.894329 5.846645 7.485676 40 H 4.918515 7.346160 8.078785 3.670806 5.633197 41 H 6.582532 4.511700 2.585917 2.263211 3.717508 42 H 8.834251 4.505995 2.589134 5.989906 6.016355 43 H 7.291721 2.556625 4.508636 5.761144 5.359460 44 H 4.094893 2.295664 6.138472 3.359539 2.079136 45 H 3.531281 3.836593 6.740433 2.705961 2.048108 46 H 4.207393 4.672503 5.544710 2.582343 5.136038 47 H 3.481056 4.401249 6.593739 3.918547 5.940805 48 H 4.619213 3.528303 4.881598 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480049 6.441598 0.000000 9 N 9.224023 11.339143 7.628602 0.000000 10 C 1.319563 1.359513 5.767884 10.032338 0.000000 11 C 2.201658 1.320655 5.660870 11.374593 2.088853 12 C 2.435474 3.602589 3.348148 10.005453 3.474939 13 C 3.281379 4.363512 2.969820 10.016493 4.256131 14 C 4.615290 5.856738 2.477466 10.048949 5.712045 15 C 5.708672 6.852983 3.164505 10.350889 6.722454 16 C 4.747658 6.427104 1.301697 8.885679 6.006788 17 C 6.097385 8.073804 2.308074 7.753218 7.414490 18 C 5.302293 7.401662 1.381215 6.860056 6.610109 19 C 8.297625 10.464269 6.488059 1.157923 9.187773 20 C 5.691041 7.916397 2.466483 5.385899 6.925251 21 C 6.608424 8.853027 3.731772 4.830890 7.807081 22 C 7.329989 9.584233 4.877062 3.508247 8.427510 23 C 7.240728 9.463019 5.082481 2.596094 8.245794 24 C 6.413288 8.591780 4.250744 3.508572 7.413394 25 C 5.582523 7.775947 2.869326 4.832122 6.708481 26 C 3.968318 4.256370 4.434246 11.372220 4.565975 27 C 4.311142 4.309571 5.216736 11.585277 4.639803 28 C 5.375135 4.839166 6.565204 12.914005 5.453573 29 C 6.067575 5.298182 7.223702 13.977686 6.132629 30 C 5.829449 5.251081 6.683908 13.809472 6.076254 31 C 4.847113 4.747994 5.348181 12.569043 5.340849 32 H 2.099620 2.152030 6.400558 9.769138 1.080735 33 H 3.229964 2.150778 6.133728 12.302814 3.150000 34 H 3.214242 4.975280 1.978813 8.181442 4.336954 35 H 5.108551 6.101518 3.321218 10.943661 6.142903 36 H 6.973725 8.972744 3.350894 7.706278 8.279853 37 H 6.978710 9.172720 4.068945 5.637101 8.202034 38 H 8.164185 10.401730 5.836394 3.487564 9.234005 39 H 6.664926 8.738113 4.893307 3.488212 7.544193 40 H 5.159490 7.245760 2.520731 5.647925 6.255910 41 H 4.110630 4.391348 4.985263 10.809148 4.449018 42 H 7.004097 6.004910 8.298799 14.987989 6.940495 43 H 6.626224 5.929059 7.431469 14.701855 6.849629 44 H 3.264193 3.971173 4.035058 10.905901 4.128818 45 H 2.521358 4.196575 2.733532 9.136782 3.756061 46 H 5.583210 6.871270 2.968466 9.613174 6.584469 47 H 6.623726 7.853543 3.464621 10.531473 7.699701 48 H 6.029656 6.830775 4.169498 11.308944 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339596 1.550138 0.000000 14 C 4.755013 2.547398 1.559967 0.000000 15 C 5.827202 3.914053 2.551034 1.534591 0.000000 16 C 5.435026 2.956854 2.518806 1.506661 2.483359 17 C 7.216267 4.762572 4.810663 3.914174 4.677925 18 C 6.680773 4.355664 4.268654 3.669757 4.344333 19 C 10.414388 8.933234 8.936989 8.922581 9.254986 20 C 7.407982 5.334043 5.287204 4.936577 5.475525 21 C 8.397081 6.366948 6.524214 6.143359 6.765306 22 C 9.283949 7.446833 7.594089 7.342838 7.879653 23 C 9.285083 7.636637 7.628455 7.536992 7.918468 24 C 8.402420 6.804453 6.607900 6.600023 6.859513 25 C 7.418008 5.607322 5.350911 5.237109 5.548860 26 C 3.205105 2.506559 1.523982 2.531169 3.006517 27 C 3.592656 3.568738 2.536958 3.623766 3.675456 28 C 4.221042 4.698756 3.806972 4.768904 4.683876 29 C 4.521343 5.054384 4.348103 5.121333 5.137507 30 C 4.214368 4.367900 3.843128 4.414494 4.679955 31 C 3.558723 3.090519 2.553832 3.112251 3.643578 32 H 3.132448 4.460835 5.181554 6.618659 7.568239 33 H 1.081515 2.856903 3.537605 4.810535 5.839970 34 H 4.348327 2.645108 1.931030 2.509852 3.072154 35 H 4.877064 2.762451 2.165317 1.092984 2.159909 36 H 8.138798 5.719150 5.868623 4.950109 5.679093 37 H 8.632462 6.514132 6.807178 6.304165 7.042575 38 H 10.122840 8.306513 8.554178 8.274275 8.860742 39 H 8.657350 7.268979 6.957103 7.080297 7.202202 40 H 6.864685 5.126894 4.639016 4.612792 4.771698 41 H 3.905886 3.820645 2.739646 3.875087 3.819091 42 H 5.344985 6.099401 5.431038 6.173127 6.106599 43 H 4.867589 5.044416 4.688193 5.085132 5.397151 44 H 2.736175 1.091211 2.188951 2.810635 4.234441 45 H 3.312053 1.091443 2.178593 2.765427 4.188947 46 H 6.001205 4.198178 2.769846 2.164864 1.091992 47 H 6.785710 4.710428 3.502155 2.169655 1.092018 48 H 5.788064 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024286 2.501933 3.721219 1.401043 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758865 2.487234 3.722157 1.400441 26 C 3.861023 6.236338 5.758854 10.319756 6.777581 27 C 4.886775 7.252653 6.585551 10.596706 7.417955 28 C 6.136825 8.537852 7.935596 11.944015 8.799315 29 C 6.574814 8.974326 8.560678 12.968180 9.573901 30 C 5.854472 8.179288 7.946964 12.750445 9.092527 31 C 4.506561 6.813921 6.585653 11.490640 7.752126 32 H 6.802502 8.040135 7.144444 9.017863 7.252902 33 H 5.688170 7.593806 7.199250 11.311185 8.077979 34 H 2.489648 4.245332 3.229475 7.127380 3.830102 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734922 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776261 4.027370 2.685754 4.597609 2.150682 41 H 4.924989 7.180647 6.337448 9.864264 6.984478 42 H 7.639956 10.041070 9.638794 13.993281 10.647322 43 H 6.488254 8.719924 8.630994 13.624770 9.850627 44 H 3.343061 5.069810 4.941500 9.816853 6.063095 45 H 2.571583 3.923291 3.505735 8.053033 4.429414 46 H 2.756874 4.791216 4.174158 8.553992 5.068680 47 H 2.695098 4.494741 4.395881 9.426978 5.581269 48 H 3.437674 5.711749 5.399201 10.229392 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038299 9.086721 9.048661 7.955553 6.740577 27 C 8.739253 9.657352 9.422908 8.216275 7.123869 28 C 10.121160 11.043245 10.791152 9.566183 8.494243 29 C 10.854872 11.876031 11.752679 10.586020 9.433949 30 C 10.305442 11.423979 11.461917 10.391409 9.153708 31 C 8.942468 10.082148 10.175739 9.154179 7.887188 32 H 8.052820 8.508258 8.217751 7.430225 6.913401 33 H 9.089808 10.064367 10.129069 9.234506 8.167958 34 H 5.155288 6.041803 5.873082 4.756900 3.574050 35 H 6.798178 8.069730 8.394619 7.545774 6.169705 36 H 2.924861 4.245391 5.261169 5.279946 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327027 9.130461 8.762344 7.500633 6.509478 42 H 11.934177 12.945740 12.796275 11.610248 10.478399 43 H 11.013360 12.183950 12.307597 11.286227 10.016511 44 H 7.009650 8.170417 8.489829 7.732960 6.498117 45 H 5.364703 6.456054 6.741617 6.029175 4.846673 46 H 6.425478 7.411150 7.280454 6.125369 4.893967 47 H 6.780637 7.934294 8.075983 7.110792 5.798535 48 H 7.825726 8.926577 8.916007 7.805432 6.523597 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533738 5.463826 6.245585 7.016010 7.070947 33 H 3.044598 3.538519 3.906549 3.883818 3.429589 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742935 4.022161 4.969700 5.021668 4.065926 36 H 7.287389 8.326639 9.605391 10.008480 9.166966 37 H 8.326584 9.166326 10.530280 11.147896 10.474749 38 H 10.060638 10.676279 12.062401 12.863788 12.365123 39 H 8.192208 8.270711 9.572503 10.686773 10.632439 40 H 5.931120 6.198609 7.549459 8.541112 8.353954 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990339 4.917406 4.969037 4.034868 45 H 3.457243 4.471195 5.688341 6.113748 5.417498 46 H 3.347506 3.694309 4.800459 5.516765 5.290118 47 H 4.007645 4.731052 5.656806 5.990284 5.435599 48 H 2.667871 3.178202 3.938810 4.281180 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376790 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434430 4.965697 4.924711 0.000000 35 H 2.796606 7.125245 4.720586 3.515375 0.000000 36 H 7.805698 8.861278 8.518303 5.286006 5.201889 37 H 9.093220 8.517786 9.254923 5.684303 6.805408 38 H 11.009689 9.276752 10.904675 7.065833 8.938829 39 H 9.467860 7.465636 9.520372 5.037445 8.088553 40 H 7.143714 6.519403 7.581014 2.783311 5.628339 41 H 3.371838 5.125064 4.127343 3.185703 4.516303 42 H 3.388287 7.774471 4.645832 6.937067 6.028435 43 H 2.134543 7.864251 3.942678 6.556791 4.534057 44 H 2.799574 5.165050 2.694566 3.631030 2.580175 45 H 4.099088 4.604302 3.798736 2.525951 3.094546 46 H 4.288570 7.319554 6.176958 2.624359 3.062927 47 H 4.442130 8.545723 6.759400 3.894337 2.514834 48 H 3.111813 7.776614 5.647052 3.725718 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304743 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866780 10.172372 7.450343 5.536692 42 H 11.070690 12.230981 13.937837 11.672001 9.566238 43 H 9.655707 11.096956 13.091872 11.581517 9.261068 44 H 5.955862 7.009090 8.973013 8.261382 6.070431 45 H 4.829043 5.474481 7.277498 6.600959 4.538232 46 H 5.804402 6.861099 8.438372 6.353511 4.009333 47 H 5.388498 6.968936 8.867596 7.527564 5.133057 48 H 6.710696 8.105494 9.918289 8.070960 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484648 5.966342 4.506572 0.000000 45 H 4.552400 7.169165 6.066641 1.778082 0.000000 46 H 3.522792 6.479790 6.126914 4.755451 4.377545 47 H 4.896036 6.910786 6.020254 4.915516 4.848512 48 H 3.518262 5.183745 4.622198 4.442346 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934708394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000019 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000026 0.000021 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2433 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000003111 -0.000001234 2 9 -0.000001080 -0.000001296 -0.000000250 3 9 0.000000943 0.000002953 0.000001010 4 8 0.000000473 0.000000707 0.000000205 5 7 -0.000002261 0.000000525 0.000000855 6 7 -0.000001892 0.000001504 0.000001373 7 7 -0.000003032 0.000002117 0.000001955 8 7 0.000000862 -0.000000926 -0.000000426 9 7 0.000001320 0.000001232 0.000000143 10 6 -0.000002554 0.000002195 0.000001347 11 6 -0.000002394 0.000001439 0.000001174 12 6 -0.000001295 -0.000000352 0.000000259 13 6 -0.000000107 -0.000000067 0.000000311 14 6 0.000000696 -0.000001082 -0.000000711 15 6 0.000001722 -0.000000956 -0.000000914 16 6 0.000000245 -0.000001532 -0.000000694 17 6 0.000000232 -0.000002586 -0.000001140 18 6 0.000000343 -0.000001489 -0.000000825 19 6 0.000000978 0.000000864 -0.000000117 20 6 0.000000562 -0.000000897 -0.000000508 21 6 0.000000156 -0.000001463 -0.000000715 22 6 0.000000410 -0.000000863 -0.000000502 23 6 0.000001089 0.000000117 -0.000000099 24 6 0.000001287 0.000000707 -0.000000107 25 6 0.000001297 0.000000144 -0.000000264 26 6 0.000000087 0.000000305 0.000000196 27 6 0.000000703 0.000001406 0.000000333 28 6 0.000000526 0.000001901 0.000000508 29 6 0.000000089 0.000001181 0.000000559 30 6 -0.000000312 0.000000084 0.000000053 31 6 -0.000000689 -0.000000098 -0.000000126 32 1 -0.000002854 0.000002933 0.000002028 33 1 -0.000002639 0.000000876 0.000001051 34 1 0.000000519 0.000000659 0.000000075 35 1 0.000000108 -0.000001629 -0.000000732 36 1 0.000000085 -0.000003317 -0.000001407 37 1 -0.000000265 -0.000002246 -0.000000860 38 1 0.000000050 -0.000001266 -0.000000523 39 1 0.000001833 0.000001544 0.000000127 40 1 0.000001514 0.000000545 -0.000000213 41 1 0.000000858 0.000002040 0.000000658 42 1 0.000000139 0.000001511 0.000000640 43 1 -0.000000820 -0.000000466 0.000000086 44 1 -0.000001927 -0.000000894 0.000000085 45 1 -0.000001538 -0.000000562 0.000000235 46 1 0.000002284 -0.000000173 -0.000000718 47 1 0.000002306 -0.000001605 -0.000001319 48 1 0.000001977 -0.000000611 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000078 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -7.05D-11 DEPred=-2.57D-11 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.02628669D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93272 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.411580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947331 6.664798 2 9 0 -2.011674 10.803072 2.889774 3 9 0 2.350255 9.529781 -0.057531 4 8 0 1.107029 8.410673 4.442004 5 7 0 1.134229 11.170538 5.057579 6 7 0 2.182608 10.901215 5.861189 7 7 0 2.702059 12.555212 4.412913 8 7 0 -0.483036 7.355946 6.490640 9 7 0 3.712662 4.225182 12.039510 10 6 0 3.095537 11.755685 5.439659 11 6 0 1.462542 12.152710 4.199092 12 6 0 -0.086742 10.392885 5.137872 13 6 0 -0.045010 9.172783 4.182604 14 6 0 -1.330229 8.307880 4.366041 15 6 0 -1.303510 7.079298 3.446888 16 6 0 -1.463217 7.860762 5.798671 17 6 0 -2.194719 7.255864 8.035739 18 6 0 -0.875995 7.013143 7.769633 19 6 0 2.938081 4.698457 11.320608 20 6 0 0.107486 6.424506 8.696822 21 6 0 -0.142971 6.372168 10.074302 22 6 0 0.779622 5.804015 10.938438 23 6 0 1.975779 5.285906 10.427741 24 6 0 2.242404 5.340306 9.055401 25 6 0 1.310181 5.907548 8.199313 26 6 0 0.060979 9.664508 2.744030 27 6 0 1.175190 9.353314 1.965698 28 6 0 1.265685 9.842707 0.671719 29 6 0 0.286426 10.641212 0.103405 30 6 0 -0.830062 10.957716 0.870906 31 6 0 -0.920386 10.467524 2.162844 32 1 0 4.075889 11.808393 5.891454 33 1 0 0.775072 12.536842 3.457808 34 1 0 0.974039 7.975486 5.303717 35 1 0 -2.195512 8.928139 4.118697 36 1 0 -2.751239 7.051318 8.938280 37 1 0 -1.057054 6.792777 10.479325 38 1 0 0.584436 5.766628 12.004079 39 1 0 3.171398 4.937523 8.667981 40 1 0 1.505816 5.947183 7.134046 41 1 0 1.965559 8.736555 2.373470 42 1 0 0.399764 11.002901 -0.911413 43 1 0 -1.629382 11.578509 0.483765 44 1 0 -0.934967 11.038159 4.903610 45 1 0 -0.171371 10.052828 6.171529 46 1 0 -0.415545 6.478921 3.655483 47 1 0 -2.191344 6.465065 3.611112 48 1 0 -1.283051 7.385936 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828169 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660603 4.226026 4.800399 0.000000 5 N 5.455281 3.838113 5.507736 2.827813 0.000000 6 N 5.987423 5.141103 6.077844 3.061659 1.348118 7 N 7.641810 5.254449 5.409424 4.440965 2.188837 8 N 2.555513 5.213986 7.458663 2.799583 4.384099 9 N 9.343840 12.639396 13.279057 9.057029 10.180061 10 C 7.260253 5.787313 5.977391 4.017286 2.082094 11 C 6.584146 3.950445 5.078054 3.766727 1.345158 12 C 4.072531 2.987902 5.803113 2.416296 1.449814 13 C 4.022201 2.863044 4.882980 1.405451 2.479356 14 C 2.842614 2.978206 5.882772 2.440607 3.840129 15 C 3.723247 3.831236 5.624573 2.928056 5.027439 16 C 1.734138 4.173688 7.184936 2.957890 4.272067 17 C 1.716966 6.252771 9.556595 5.014983 5.939361 18 C 2.539539 6.282226 8.832138 4.118081 5.355387 19 C 8.188733 11.525856 12.375350 8.027982 9.185164 20 C 3.984525 7.575254 9.555702 4.800773 6.068204 21 C 4.696682 8.645369 10.901410 6.118887 7.058548 22 C 6.071702 9.877393 11.715783 7.007533 7.969305 23 C 6.755381 10.156764 11.317758 6.807933 8.010976 24 C 6.293532 9.271136 10.030398 5.656825 7.155574 25 C 4.977564 7.949344 9.076222 4.519323 6.131926 26 C 5.240802 2.369274 3.620453 2.355724 2.961841 27 C 6.417440 3.621025 2.346354 2.650529 3.586601 28 C 7.575740 4.072242 1.343883 4.036204 4.584341 29 C 7.801802 3.615427 2.349589 4.946931 5.053988 30 C 6.868867 2.344345 3.607687 4.795048 4.629467 31 C 5.549011 1.353488 4.062822 3.679078 3.618723 32 H 8.065534 6.861427 6.600024 4.739150 3.123391 33 H 6.732170 3.330852 4.886843 4.254892 2.134256 34 H 4.165834 4.768317 5.749156 0.974487 3.208520 35 H 2.834389 2.249316 6.202166 3.358433 4.122745 36 H 2.452842 7.155910 10.634503 6.078699 6.864742 37 H 4.417750 8.636842 11.407291 6.614385 7.304919 38 H 6.771130 10.732013 12.757817 8.028017 8.818071 39 H 7.120633 9.729161 9.894325 5.846647 7.485689 40 H 4.918511 7.346172 8.078791 3.670818 5.633225 41 H 6.582535 4.511701 2.585917 2.263207 3.717502 42 H 8.834260 4.505995 2.589134 5.989903 6.016345 43 H 7.291732 2.556624 4.508636 5.761144 5.359454 44 H 4.094901 2.295670 6.138470 3.359540 2.079135 45 H 3.531293 3.836600 6.740428 2.705963 2.048109 46 H 4.207386 4.672496 5.544716 2.582346 5.136043 47 H 3.481045 4.401241 6.593752 3.918550 5.940806 48 H 4.619208 3.528292 4.881613 3.307203 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480045 6.441595 0.000000 9 N 9.223998 11.339123 7.628599 0.000000 10 C 1.319563 1.359513 5.767881 10.032315 0.000000 11 C 2.201658 1.320655 5.660867 11.374572 2.088853 12 C 2.435475 3.602588 3.348138 10.005431 3.474939 13 C 3.281372 4.363514 2.969813 10.016478 4.256126 14 C 4.615287 5.856738 2.477466 10.048946 5.712042 15 C 5.708670 6.852987 3.164512 10.350899 6.722452 16 C 4.747663 6.427108 1.301697 8.885676 6.006793 17 C 6.097396 8.073809 2.308074 7.753217 7.414501 18 C 5.302294 7.401660 1.381215 6.860055 6.610110 19 C 8.297602 10.464251 6.488057 1.157923 9.187754 20 C 5.691034 7.916390 2.466482 5.385898 6.925246 21 C 6.608396 8.852996 3.731768 4.830890 7.807055 22 C 7.329957 9.584200 4.877059 3.508247 8.427479 23 C 7.240710 9.463004 5.082480 2.596093 8.245779 24 C 6.413289 8.591790 4.250745 3.508570 7.413401 25 C 5.582532 7.775962 2.869328 4.832121 6.708494 26 C 3.968304 4.256366 4.434242 11.372204 4.565960 27 C 4.311117 4.309564 5.216732 11.585257 4.639777 28 C 5.375108 4.839152 6.565200 12.913983 5.453540 29 C 6.067551 5.298164 7.223698 13.977666 6.132598 30 C 5.829433 5.251065 6.683905 13.809456 6.076232 31 C 4.847103 4.747985 5.348178 12.569029 5.340834 32 H 2.099620 2.152030 6.400555 9.769115 1.080735 33 H 3.229965 2.150778 6.133726 12.302794 3.150000 34 H 3.214235 4.975287 1.978809 8.181427 4.336951 35 H 5.108546 6.101511 3.321216 10.943656 6.142896 36 H 6.973740 8.972751 3.350893 7.706276 8.279868 37 H 6.978671 9.172673 4.068939 5.637102 8.201993 38 H 8.164143 10.401682 5.836389 3.487565 9.233961 39 H 6.664939 8.738139 4.893309 3.488210 7.544213 40 H 5.159520 7.245799 2.520737 5.647924 6.255946 41 H 4.110601 4.391344 4.985257 10.809125 4.448990 42 H 7.004071 6.004889 8.298796 14.987968 6.940461 43 H 6.626211 5.929041 7.431466 14.701840 6.849608 44 H 3.264197 3.971170 4.035046 10.905878 4.128820 45 H 2.521366 4.196577 2.733522 9.136760 3.756068 46 H 5.583209 6.871279 2.968475 9.613186 6.584469 47 H 6.623725 7.853546 3.464631 10.531489 7.699699 48 H 6.029651 6.830777 4.169504 11.308953 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956854 2.518806 1.506662 2.483360 17 C 7.216268 4.762573 4.810662 3.914175 4.677925 18 C 6.680769 4.355657 4.268648 3.669757 4.344338 19 C 10.414369 8.933213 8.936975 8.922579 9.254996 20 C 7.407973 5.334030 5.287195 4.936576 5.475533 21 C 8.397048 6.366919 6.524196 6.143355 6.765316 22 C 9.283916 7.446803 7.594070 7.342834 7.879664 23 C 9.285067 7.636618 7.628442 7.536990 7.918478 24 C 8.402426 6.804448 6.607896 6.600024 6.859521 25 C 7.418020 5.607322 5.350911 5.237111 5.548866 26 C 3.205111 2.506559 1.523983 2.531169 3.006518 27 C 3.592664 3.568735 2.536957 3.623769 3.675463 28 C 4.221045 4.698753 3.806972 4.768908 4.683883 29 C 4.521341 5.054382 4.348103 5.121336 5.137510 30 C 4.214364 4.367901 3.843129 4.414495 4.679954 31 C 3.558722 3.090521 2.553834 3.112251 3.643574 32 H 3.132448 4.460835 5.181546 6.618655 7.568235 33 H 1.081515 2.856902 3.537620 4.810541 5.839984 34 H 4.348337 2.645105 1.931029 2.509856 3.072165 35 H 4.877057 2.762446 2.165316 1.092984 2.159909 36 H 8.138800 5.719153 5.868624 4.950110 5.679092 37 H 8.632414 6.514092 6.807154 6.304158 7.042585 38 H 10.122793 8.306475 8.554154 8.274269 8.860754 39 H 8.657371 7.268984 6.957105 7.080300 7.202209 40 H 6.864720 5.126911 4.639026 4.612797 4.771701 41 H 3.905897 3.820640 2.739644 3.875090 3.819102 42 H 5.344981 6.099399 5.431038 6.173130 6.106603 43 H 4.867581 5.044418 4.688194 5.085132 5.397147 44 H 2.736169 1.091211 2.188949 2.810629 4.234435 45 H 3.312051 1.091443 2.178593 2.765427 4.188949 46 H 6.001217 4.198179 2.769846 2.164863 1.091992 47 H 6.785714 4.710427 3.502156 2.169655 1.092017 48 H 5.788071 4.239796 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973084 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939345 3.765102 2.455014 2.421146 25 C 4.155702 3.758861 2.487233 3.722156 1.400442 26 C 3.861024 6.236339 5.758850 10.319742 6.777574 27 C 4.886776 7.252653 6.585546 10.596688 7.417946 28 C 6.136827 8.537854 7.935592 11.943996 8.799306 29 C 6.574816 8.974329 8.560676 12.968163 9.573893 30 C 5.854475 8.179293 7.946962 12.750431 9.092521 31 C 4.506563 6.813925 6.585651 11.490628 7.752120 32 H 6.802507 8.040149 7.144448 9.017843 7.252899 33 H 5.688172 7.593803 7.199244 11.311167 8.077969 34 H 2.489650 4.245330 3.229469 7.127366 3.830093 35 H 2.120816 4.259075 4.328703 9.803647 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734930 2.724660 4.588577 2.160809 38 H 6.861878 5.068456 4.649429 2.673531 3.405619 39 H 6.185299 5.879596 4.636445 2.673578 3.405806 40 H 3.776264 4.027363 2.685752 4.597608 2.150682 41 H 4.924989 7.180644 6.337441 9.864244 6.984467 42 H 7.639959 10.041074 9.638792 13.993263 10.647315 43 H 6.488257 8.719930 8.630993 13.624756 9.850622 44 H 3.343058 5.069809 4.941490 9.816832 6.063081 45 H 2.571584 3.923293 3.505727 8.053011 4.429400 46 H 2.756875 4.791215 4.174164 8.554005 5.068690 47 H 2.695098 4.494741 4.395888 9.426994 5.581281 48 H 3.437675 5.711749 5.399205 10.229401 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038282 9.086703 9.048648 7.955548 6.740576 27 C 8.739235 9.657331 9.422893 8.216268 7.123866 28 C 10.121142 11.043225 10.791137 9.566176 8.494240 29 C 10.854856 11.876012 11.752665 10.586014 9.433948 30 C 10.305428 11.423962 11.461905 10.391405 9.153708 31 C 8.942453 10.082132 10.175728 9.154177 7.887189 32 H 8.052796 8.508230 8.217737 7.430234 6.913416 33 H 9.089774 10.064333 10.129054 9.234514 8.167971 34 H 5.155271 6.041785 5.873069 4.756896 3.574050 35 H 6.798172 8.069723 8.394615 7.545773 6.169706 36 H 2.924868 4.245395 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327006 9.130439 8.762326 7.500624 6.509473 42 H 11.934161 12.945721 12.796260 11.610241 10.478397 43 H 11.013346 12.183934 12.307587 11.286224 10.016511 44 H 7.009621 8.170387 8.489810 7.732955 6.498116 45 H 5.364671 6.456022 6.741598 6.029170 4.846674 46 H 6.425491 7.411164 7.280467 6.125378 4.893974 47 H 6.780655 7.934313 8.075999 7.110801 5.798542 48 H 7.825735 8.926586 8.916016 7.805440 6.523603 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533718 5.463792 6.245543 7.015971 7.070920 33 H 3.044621 3.538551 3.906579 3.883839 3.429600 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742937 4.022165 4.969707 5.021674 4.065930 36 H 7.287391 8.326640 9.605393 10.008485 9.166973 37 H 8.326561 9.166302 10.530257 11.147874 10.474729 38 H 10.060616 10.676253 12.062376 12.863764 12.365102 39 H 8.192209 8.270710 9.572501 10.686772 10.632440 40 H 5.931130 6.198617 7.549466 8.541120 8.353962 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969037 4.034870 45 H 3.457243 4.471192 5.688339 6.113747 5.417500 46 H 3.347504 3.694312 4.800462 5.516764 5.290113 47 H 4.007646 4.731060 5.656815 5.990289 5.435599 48 H 2.667873 3.178212 3.938820 4.281184 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972135 4.165174 0.000000 34 H 4.434431 4.965691 4.924727 0.000000 35 H 2.796608 7.125238 4.720581 3.515377 0.000000 36 H 7.805704 8.861297 8.518299 5.286004 5.201891 37 H 9.093200 8.517750 9.254872 5.684281 6.805398 38 H 11.009669 9.276710 10.904627 7.065812 8.938820 39 H 9.467862 7.465658 9.520396 5.037447 8.088555 40 H 7.143723 6.519439 7.581050 2.783326 5.628344 41 H 3.371838 5.125026 4.127376 3.185700 4.516308 42 H 3.388287 7.774428 4.645851 6.937066 6.028442 43 H 2.134542 7.864227 3.942680 6.556791 4.534060 44 H 2.799577 5.165054 2.694555 3.631027 2.580164 45 H 4.099091 4.604310 3.798731 2.525948 3.094543 46 H 4.288565 7.319551 6.176978 2.624372 3.062927 47 H 4.442128 8.545720 6.759409 3.894346 2.514835 48 H 3.111808 7.776605 5.647069 3.725729 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304762 0.000000 38 H 4.709170 2.464213 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866755 10.172345 7.450339 5.536699 42 H 11.070695 12.230960 13.937812 11.671999 9.566245 43 H 9.655716 11.096936 13.091852 11.581518 9.261076 44 H 5.955864 7.009049 8.972975 8.261385 6.070445 45 H 4.829047 5.474438 7.277458 6.600964 4.538250 46 H 5.804400 6.861112 8.438388 6.353519 4.009336 47 H 5.388496 6.968956 8.867619 7.527570 5.133055 48 H 6.710696 8.105501 9.918299 8.070968 5.680769 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966343 4.506574 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522801 6.479789 6.126907 4.755446 4.377548 47 H 4.896047 6.910792 6.020251 4.915509 4.848513 48 H 3.518278 5.183750 4.622192 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722503 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940568723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000049 -0.000002 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000026 -0.000002905 -0.000001284 2 9 -0.000000841 -0.000001387 -0.000000271 3 9 0.000001174 0.000002857 0.000000772 4 8 0.000000349 0.000000881 0.000000245 5 7 -0.000001637 0.000000941 0.000000865 6 7 -0.000002173 0.000001164 0.000000850 7 7 -0.000002757 0.000002087 0.000001431 8 7 0.000000349 -0.000000986 -0.000000434 9 7 0.000001210 0.000001257 0.000000149 10 6 -0.000002905 0.000002521 0.000002180 11 6 -0.000002622 0.000001094 0.000001263 12 6 -0.000001704 -0.000000288 0.000000398 13 6 0.000000014 0.000000155 -0.000000356 14 6 0.000000346 -0.000001309 -0.000000658 15 6 0.000002014 -0.000000720 -0.000000840 16 6 0.000000708 -0.000001525 -0.000000719 17 6 0.000000178 -0.000002644 -0.000001092 18 6 0.000000612 -0.000001540 -0.000000957 19 6 0.000001460 0.000000589 0.000000235 20 6 0.000000708 -0.000000952 -0.000000574 21 6 0.000000183 -0.000001489 -0.000000731 22 6 0.000000312 -0.000000946 -0.000000415 23 6 0.000000742 0.000000313 -0.000000342 24 6 0.000001543 0.000000738 -0.000000092 25 6 0.000000983 0.000000341 -0.000000279 26 6 -0.000000164 0.000000557 0.000000204 27 6 0.000000394 0.000001600 0.000000493 28 6 0.000000491 0.000001815 0.000000865 29 6 0.000000067 0.000001202 0.000000371 30 6 -0.000000509 0.000000128 0.000000209 31 6 -0.000000312 -0.000000412 0.000000301 32 1 -0.000002817 0.000002980 0.000001997 33 1 -0.000002571 0.000000695 0.000001032 34 1 0.000000496 0.000000516 0.000000182 35 1 0.000000161 -0.000001766 -0.000000768 36 1 -0.000000012 -0.000003291 -0.000001331 37 1 -0.000000321 -0.000002353 -0.000000893 38 1 0.000000034 -0.000001377 -0.000000569 39 1 0.000001851 0.000001618 0.000000152 40 1 0.000001541 0.000000615 -0.000000157 41 1 0.000000868 0.000002041 0.000000530 42 1 0.000000105 0.000001523 0.000000544 43 1 -0.000000797 -0.000000448 -0.000000015 44 1 -0.000001798 -0.000000885 0.000000130 45 1 -0.000001412 -0.000000542 0.000000174 46 1 0.000002241 -0.000000218 -0.000000734 47 1 0.000002252 -0.000001658 -0.000001319 48 1 0.000001939 -0.000000587 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000122 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 4.14D-11 DEPred=-2.41D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.15561791D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481051D-03 Quartic linear search produced a step of -0.80956. Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.524811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947363 6.664807 2 9 0 -2.011677 10.803070 2.889774 3 9 0 2.350244 9.529776 -0.057542 4 8 0 1.107031 8.410680 4.442002 5 7 0 1.134230 11.170539 5.057576 6 7 0 2.182598 10.901226 5.861203 7 7 0 2.702068 12.555206 4.412915 8 7 0 -0.483035 7.355943 6.490639 9 7 0 3.712655 4.225161 12.039508 10 6 0 3.095532 11.755694 5.439678 11 6 0 1.462555 12.152700 4.199082 12 6 0 -0.086744 10.392889 5.137867 13 6 0 -0.045010 9.172786 4.182601 14 6 0 -1.330226 8.307878 4.366040 15 6 0 -1.303499 7.079292 3.446894 16 6 0 -1.463213 7.860768 5.798673 17 6 0 -2.194710 7.255894 8.035748 18 6 0 -0.875991 7.013152 7.769637 19 6 0 2.938076 4.698440 11.320605 20 6 0 0.107487 6.424509 8.696823 21 6 0 -0.142979 6.372148 10.074301 22 6 0 0.779611 5.803989 10.938436 23 6 0 1.975776 5.285896 10.427740 24 6 0 2.242411 5.340318 9.055403 25 6 0 1.310190 5.907566 8.199316 26 6 0 0.060976 9.664508 2.744026 27 6 0 1.175185 9.353313 1.965692 28 6 0 1.265676 9.842703 0.671711 29 6 0 0.286415 10.641207 0.103399 30 6 0 -0.830071 10.957712 0.870902 31 6 0 -0.920391 10.467523 2.162842 32 1 0 4.075878 11.808408 5.891486 33 1 0 0.775094 12.536822 3.457782 34 1 0 0.974041 7.975489 5.303713 35 1 0 -2.195511 8.928131 4.118692 36 1 0 -2.751229 7.051364 8.938294 37 1 0 -1.057069 6.792742 10.479324 38 1 0 0.584418 5.766584 12.004075 39 1 0 3.171411 4.937548 8.667983 40 1 0 1.505833 5.947218 7.134051 41 1 0 1.965555 8.736555 2.373462 42 1 0 0.399749 11.002894 -0.911421 43 1 0 -1.629392 11.578504 0.483762 44 1 0 -0.934966 11.038165 4.903602 45 1 0 -0.171374 10.052834 6.171524 46 1 0 -0.415535 6.478917 3.655495 47 1 0 -2.191334 6.465058 3.611116 48 1 0 -1.283036 7.385926 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828154 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660599 4.226025 4.800401 0.000000 5 N 5.455260 3.838116 5.507742 2.827807 0.000000 6 N 5.987395 5.141106 6.077872 3.061666 1.348118 7 N 7.641789 5.254459 5.409436 4.440956 2.188837 8 N 2.555512 5.213987 7.458666 2.799588 4.384103 9 N 9.343842 12.639402 13.279071 9.057038 10.180074 10 C 7.260226 5.787321 5.977424 4.017289 2.082093 11 C 6.584128 3.950452 5.078048 3.766713 1.345158 12 C 4.072511 2.987898 5.803116 2.416295 1.449815 13 C 4.022193 2.863042 4.882981 1.405451 2.479355 14 C 2.842614 2.978207 5.882770 2.440607 3.840129 15 C 3.723259 3.831243 5.624570 2.928052 5.027437 16 C 1.734138 4.173685 7.184935 2.957890 4.272062 17 C 1.716966 6.252760 9.556595 5.014982 5.939344 18 C 2.539539 6.282223 8.832141 4.118084 5.355383 19 C 8.188734 11.525861 12.375363 8.027990 9.185176 20 C 3.984525 7.575254 9.555709 4.800778 6.068206 21 C 4.696681 8.645377 10.901423 6.118900 7.058566 22 C 6.071701 9.877402 11.715798 7.007545 7.969324 23 C 6.755382 10.156767 11.317769 6.807940 8.010985 24 C 6.293534 9.271133 10.030402 5.656826 7.155568 25 C 4.977566 7.949339 9.076223 4.519321 6.131914 26 C 5.240794 2.369273 3.620454 2.355725 2.961844 27 C 6.417435 3.621025 2.346354 2.650531 3.586605 28 C 7.575734 4.072242 1.343883 4.036205 4.584347 29 C 7.801793 3.615427 2.349590 4.946933 5.053994 30 C 6.868857 2.344345 3.607688 4.795049 4.629472 31 C 5.549000 1.353487 4.062822 3.679078 3.618727 32 H 8.065504 6.861436 6.600069 4.739157 3.123391 33 H 6.732158 3.330859 4.886811 4.254870 2.134255 34 H 4.165830 4.768315 5.749157 0.974487 3.208518 35 H 2.834386 2.249317 6.202161 3.358433 4.122751 36 H 2.452841 7.155895 10.634502 6.078697 6.864719 37 H 4.417748 8.636856 11.407309 6.614402 7.304947 38 H 6.771129 10.732026 12.757836 8.028033 8.818099 39 H 7.120635 9.729155 9.894325 5.846642 7.485674 40 H 4.918514 7.346159 8.078785 3.670806 5.633198 41 H 6.582533 4.511701 2.585917 2.263210 3.717506 42 H 8.834252 4.505995 2.589134 5.989905 6.016352 43 H 7.291720 2.556625 4.508636 5.761144 5.359460 44 H 4.094884 2.295665 6.138468 3.359539 2.079136 45 H 3.531268 3.836594 6.740432 2.705963 2.048108 46 H 4.207396 4.672505 5.544720 2.582346 5.136041 47 H 3.481066 4.401245 6.593746 3.918549 5.940805 48 H 4.619220 3.528304 4.881603 3.307195 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480047 6.441596 0.000000 9 N 9.224010 11.339129 7.628600 0.000000 10 C 1.319563 1.359513 5.767883 10.032323 0.000000 11 C 2.201658 1.320655 5.660869 11.374582 2.088853 12 C 2.435474 3.602589 3.348147 10.005446 3.474940 13 C 3.281379 4.363514 2.969819 10.016487 4.256132 14 C 4.615290 5.856739 2.477465 10.048946 5.712045 15 C 5.708673 6.852985 3.164504 10.350888 6.722455 16 C 4.747655 6.427102 1.301697 8.885677 6.006786 17 C 6.097370 8.073789 2.308074 7.753218 7.414475 18 C 5.302283 7.401652 1.381215 6.860056 6.610098 19 C 8.297612 10.464256 6.488057 1.157923 9.187759 20 C 5.691031 7.916387 2.466482 5.385898 6.925240 21 C 6.608408 8.853011 3.731772 4.830890 7.807064 22 C 7.329972 9.584216 4.877062 3.508247 8.427492 23 C 7.240716 9.463007 5.082480 2.596094 8.245781 24 C 6.413282 8.591775 4.250742 3.508571 7.413388 25 C 5.582518 7.775942 2.869325 4.832122 6.708476 26 C 3.968318 4.256372 4.434246 11.372213 4.565975 27 C 4.311140 4.309571 5.216736 11.585269 4.639801 28 C 5.375133 4.839164 6.565203 12.913996 5.453569 29 C 6.067573 5.298180 7.223701 13.977678 6.132626 30 C 5.829449 5.251081 6.683908 13.809466 6.076253 31 C 4.847114 4.747996 5.348181 12.569038 5.340850 32 H 2.099620 2.152030 6.400556 9.769121 1.080735 33 H 3.229965 2.150778 6.133728 12.302803 3.150000 34 H 3.214241 4.975280 1.978813 8.181436 4.336953 35 H 5.108551 6.101518 3.321218 10.943659 6.142902 36 H 6.973706 8.972725 3.350893 7.706279 8.279834 37 H 6.978691 9.172700 4.068945 5.637101 8.202013 38 H 8.164166 10.401709 5.836393 3.487565 9.233983 39 H 6.664925 8.738112 4.893305 3.488211 7.544192 40 H 5.159491 7.245762 2.520729 5.647924 6.255912 41 H 4.110627 4.391346 4.985262 10.809138 4.449015 42 H 7.004094 6.004907 8.298799 14.987981 6.940491 43 H 6.626224 5.929059 7.431469 14.701849 6.849628 44 H 3.264194 3.971173 4.035057 10.905895 4.128818 45 H 2.521359 4.196575 2.733531 9.136777 3.756062 46 H 5.583213 6.871276 2.968463 9.613169 6.584472 47 H 6.623727 7.853545 3.464623 10.531477 7.699702 48 H 6.029655 6.830776 4.169496 11.308940 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550137 0.000000 14 C 4.755014 2.547398 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435024 2.956851 2.518805 1.506662 2.483360 17 C 7.216253 4.762560 4.810658 3.914174 4.677930 18 C 6.680765 4.355657 4.268650 3.669757 4.344335 19 C 10.414377 8.933227 8.936983 8.922579 9.254985 20 C 7.407974 5.334036 5.287200 4.936576 5.475526 21 C 8.397067 6.366939 6.524209 6.143358 6.765308 22 C 9.283935 7.446824 7.594083 7.342837 7.879654 23 C 9.285073 7.636631 7.628450 7.536991 7.918467 24 C 8.402416 6.804449 6.607897 6.600021 6.859511 25 C 7.418005 5.607318 5.350909 5.237107 5.548858 26 C 3.205107 2.506559 1.523983 2.531169 3.006519 27 C 3.592657 3.568737 2.536958 3.623768 3.675460 28 C 4.221041 4.698754 3.806972 4.768906 4.683881 29 C 4.521342 5.054382 4.348103 5.121335 5.137512 30 C 4.214369 4.367900 3.843128 4.414495 4.679958 31 C 3.558725 3.090519 2.553833 3.112252 3.643579 32 H 3.132448 4.460835 5.181554 6.618659 7.568240 33 H 1.081515 2.856903 3.537608 4.810537 5.839974 34 H 4.348328 2.645108 1.931030 2.509852 3.072155 35 H 4.877064 2.762450 2.165317 1.092984 2.159909 36 H 8.138780 5.719137 5.868617 4.950110 5.679100 37 H 8.632445 6.514120 6.807172 6.304164 7.042578 38 H 10.122822 8.306502 8.554171 8.274274 8.860744 39 H 8.657349 7.268978 6.957101 7.080295 7.202198 40 H 6.864687 5.126894 4.639015 4.612790 4.771694 41 H 3.905886 3.820643 2.739645 3.875088 3.819096 42 H 5.344983 6.099399 5.431038 6.173129 6.106605 43 H 4.867590 5.044416 4.688193 5.085133 5.397153 44 H 2.736174 1.091211 2.188950 2.810634 4.234441 45 H 3.312052 1.091443 2.178593 2.765426 4.188946 46 H 6.001210 4.198179 2.769849 2.164864 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812082 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715931 3.024286 2.501933 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539910 4.939349 3.765103 2.455015 2.421146 25 C 4.155700 3.758865 2.487233 3.722156 1.400442 26 C 3.861023 6.236335 5.758851 10.319751 6.777578 27 C 4.886776 7.252651 6.585549 10.596699 7.417952 28 C 6.136826 8.537851 7.935594 11.944007 8.799312 29 C 6.574815 8.974325 8.560676 12.968173 9.573898 30 C 5.854473 8.179286 7.946962 12.750440 9.092524 31 C 4.506561 6.813918 6.585651 11.490635 7.752123 32 H 6.802499 8.040119 7.144433 9.017847 7.252890 33 H 5.688169 7.593794 7.199243 11.311176 8.077971 34 H 2.489649 4.245329 3.229472 7.127375 3.830098 35 H 2.120816 4.259074 4.328704 9.803650 5.703614 36 H 3.488745 1.079877 2.209918 6.601503 2.936581 37 H 4.818104 2.734922 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673531 3.405619 39 H 6.185297 5.879600 4.636445 2.673578 3.405806 40 H 3.776260 4.027369 2.685753 4.597608 2.150682 41 H 4.924990 7.180645 6.337445 9.864256 6.984474 42 H 7.639957 10.041069 9.638793 13.993274 10.647319 43 H 6.488255 8.719922 8.630992 13.624764 9.850624 44 H 3.343059 5.069800 4.941494 9.816847 6.063090 45 H 2.571579 3.923276 3.505726 8.053027 4.429407 46 H 2.756873 4.791218 4.174157 8.553988 5.068678 47 H 2.695101 4.494753 4.395887 9.426983 5.581276 48 H 3.437675 5.711754 5.399202 10.229388 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086716 9.048656 7.955549 6.740574 27 C 8.739248 9.657345 9.422902 8.216271 7.123866 28 C 10.121155 11.043238 10.791146 9.566179 8.494240 29 C 10.854868 11.876025 11.752673 10.586016 9.433947 30 C 10.305438 11.423974 11.461912 10.391406 9.153706 31 C 8.942463 10.082143 10.175735 9.154176 7.887186 32 H 8.052802 8.508238 8.217736 7.430219 6.913396 33 H 9.089796 10.064355 10.129061 9.234503 8.167955 34 H 5.155283 6.041797 5.873077 4.756896 3.574047 35 H 6.798178 8.069729 8.394617 7.545772 6.169704 36 H 2.924861 4.245391 5.261169 5.279946 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130454 8.762337 7.500628 6.509475 42 H 11.934172 12.945734 12.796269 11.610244 10.478397 43 H 11.013356 12.183945 12.307593 11.286224 10.016508 44 H 7.009643 8.170410 8.489824 7.732958 6.498115 45 H 5.364693 6.456044 6.741612 6.029173 4.846671 46 H 6.425477 7.411148 7.280451 6.125364 4.893963 47 H 6.780645 7.934301 8.075988 7.110794 5.798538 48 H 7.825727 8.926576 8.916004 7.805428 6.523593 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533737 5.463824 6.245581 7.016006 7.070946 33 H 3.044602 3.538522 3.906551 3.883819 3.429591 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022162 4.969702 5.021670 4.065927 36 H 7.287385 8.326637 9.605389 10.008478 9.166964 37 H 8.326578 9.166320 10.530274 11.147890 10.474745 38 H 10.060632 10.676271 12.062393 12.863781 12.365117 39 H 8.192206 8.270708 9.572499 10.686770 10.632437 40 H 5.931119 6.198608 7.549458 8.541112 8.353953 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969034 4.034866 45 H 3.457243 4.471195 5.688340 6.113747 5.417498 46 H 3.347511 3.694317 4.800469 5.516773 5.290124 47 H 4.007645 4.731056 5.656811 5.990287 5.435600 48 H 2.667872 3.178204 3.938814 4.281184 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376791 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434431 4.965696 4.924713 0.000000 35 H 2.796606 7.125244 4.720587 3.515375 0.000000 36 H 7.805694 8.861258 8.518287 5.286002 5.201889 37 H 9.093215 8.517764 9.254908 5.684298 6.805408 38 H 11.009684 9.276727 10.904659 7.065827 8.938828 39 H 9.467857 7.465635 9.520372 5.037443 8.088551 40 H 7.143713 6.519405 7.581016 2.783311 5.628337 41 H 3.371839 5.125060 4.127345 3.185702 4.516305 42 H 3.388287 7.774466 4.645832 6.937066 6.028437 43 H 2.134542 7.864250 3.942679 6.556791 4.534058 44 H 2.799573 5.165051 2.694564 3.631030 2.580174 45 H 4.099088 4.604303 3.798735 2.525952 3.094545 46 H 4.288574 7.319557 6.176965 2.624361 3.062927 47 H 4.442130 8.545725 6.759402 3.894340 2.514832 48 H 3.111815 7.776613 5.647056 3.725716 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304742 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753630 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866773 10.172363 7.450339 5.536692 42 H 11.070689 12.230976 13.937829 11.671997 9.566238 43 H 9.655704 11.096951 13.091867 11.581515 9.261067 44 H 5.955849 7.009080 8.973005 8.261382 6.070432 45 H 4.829026 5.474468 7.277487 6.600960 4.538234 46 H 5.804406 6.861099 8.438371 6.353505 4.009327 47 H 5.388512 6.968946 8.867605 7.527564 5.133056 48 H 6.710703 8.105496 9.918290 8.070954 5.680759 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966339 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522801 6.479798 6.126919 4.755452 4.377545 47 H 4.896040 6.910789 6.020253 4.915514 4.848511 48 H 3.518264 5.183750 4.622201 4.442345 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939887270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000013 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000043 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2416 613. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000002947 -0.000001269 2 9 -0.000001001 -0.000001304 -0.000000284 3 9 0.000001045 0.000002904 0.000000887 4 8 0.000000333 0.000000909 0.000000203 5 7 -0.000002114 0.000000843 0.000000940 6 7 -0.000002083 0.000001359 0.000001061 7 7 -0.000003009 0.000002217 0.000001767 8 7 0.000000511 -0.000000757 -0.000000456 9 7 0.000001250 0.000001253 0.000000143 10 6 -0.000002583 0.000002238 0.000001657 11 6 -0.000002505 0.000001103 0.000001187 12 6 -0.000001332 -0.000000140 0.000000289 13 6 -0.000000013 -0.000000186 -0.000000079 14 6 0.000000526 -0.000001079 -0.000000663 15 6 0.000001790 -0.000000850 -0.000000903 16 6 0.000000519 -0.000001636 -0.000000739 17 6 0.000000153 -0.000002729 -0.000001129 18 6 0.000000574 -0.000001495 -0.000000898 19 6 0.000001205 0.000000737 0.000000017 20 6 0.000000596 -0.000000942 -0.000000558 21 6 0.000000271 -0.000001420 -0.000000631 22 6 0.000000380 -0.000000905 -0.000000501 23 6 0.000000900 0.000000216 -0.000000144 24 6 0.000001360 0.000000754 -0.000000125 25 6 0.000001187 0.000000106 -0.000000281 26 6 -0.000000006 0.000000465 0.000000104 27 6 0.000000346 0.000001534 0.000000644 28 6 0.000000602 0.000001844 0.000000573 29 6 0.000000076 0.000001208 0.000000454 30 6 -0.000000523 0.000000103 0.000000287 31 6 -0.000000272 -0.000000385 0.000000003 32 1 -0.000002807 0.000002944 0.000002030 33 1 -0.000002575 0.000000810 0.000001110 34 1 0.000000513 0.000000568 0.000000137 35 1 0.000000175 -0.000001720 -0.000000709 36 1 -0.000000026 -0.000003334 -0.000001348 37 1 -0.000000300 -0.000002274 -0.000000854 38 1 0.000000041 -0.000001288 -0.000000565 39 1 0.000001842 0.000001554 0.000000129 40 1 0.000001535 0.000000557 -0.000000185 41 1 0.000000869 0.000002047 0.000000586 42 1 0.000000136 0.000001525 0.000000561 43 1 -0.000000816 -0.000000447 0.000000018 44 1 -0.000001853 -0.000000956 0.000000156 45 1 -0.000001479 -0.000000539 0.000000204 46 1 0.000002284 -0.000000190 -0.000000724 47 1 0.000002307 -0.000001648 -0.000001319 48 1 0.000001958 -0.000000624 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000032 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 2.27D-12 DEPred=-4.52D-11 R=-5.03D-02 Trust test=-5.03D-02 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.82120297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23656 -0.00000 0.00000 -0.00000 -0.00000 1.23656 D6 -0.88327 -0.00000 0.00000 -0.00000 -0.00000 -0.88328 D7 -2.98144 -0.00000 0.00000 -0.00000 -0.00000 -2.98145 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.269616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947339 6.664801 2 9 0 -2.011674 10.803073 2.889775 3 9 0 2.350248 9.529775 -0.057538 4 8 0 1.107031 8.410678 4.442004 5 7 0 1.134232 11.170542 5.057574 6 7 0 2.182608 10.901226 5.861189 7 7 0 2.702062 12.555215 4.412906 8 7 0 -0.483034 7.355948 6.490642 9 7 0 3.712654 4.225168 12.039514 10 6 0 3.095537 11.755697 5.439660 11 6 0 1.462547 12.152708 4.199081 12 6 0 -0.086740 10.392890 5.137870 13 6 0 -0.045008 9.172787 4.182604 14 6 0 -1.330226 8.307883 4.366043 15 6 0 -1.303506 7.079299 3.446892 16 6 0 -1.463213 7.860766 5.798674 17 6 0 -2.194716 7.255869 8.035742 18 6 0 -0.875993 7.013145 7.769636 19 6 0 2.938076 4.698445 11.320610 20 6 0 0.107486 6.424505 8.696824 21 6 0 -0.142977 6.372155 10.074302 22 6 0 0.779614 5.803998 10.938438 23 6 0 1.975775 5.285898 10.427743 24 6 0 2.242407 5.340310 9.055405 25 6 0 1.310186 5.907555 8.199316 26 6 0 0.060979 9.664509 2.744029 27 6 0 1.175188 9.353313 1.965696 28 6 0 1.265680 9.842703 0.671715 29 6 0 0.286420 10.641207 0.103401 30 6 0 -0.830066 10.957713 0.870904 31 6 0 -0.920387 10.467524 2.162844 32 1 0 4.075887 11.808409 5.891459 33 1 0 0.775079 12.536833 3.457791 34 1 0 0.974042 7.975491 5.303718 35 1 0 -2.195510 8.928140 4.118699 36 1 0 -2.751237 7.051324 8.938283 37 1 0 -1.057064 6.792756 10.479324 38 1 0 0.584423 5.766602 12.004078 39 1 0 3.171405 4.937534 8.667986 40 1 0 1.505826 5.947199 7.134051 41 1 0 1.965558 8.736555 2.373467 42 1 0 0.399755 11.002893 -0.911419 43 1 0 -1.629387 11.578505 0.483764 44 1 0 -0.934965 11.038163 4.903609 45 1 0 -0.171366 10.052835 6.171528 46 1 0 -0.415540 6.478923 3.655487 47 1 0 -2.191339 6.465065 3.611118 48 1 0 -1.283048 7.385936 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455280 3.838112 5.507739 2.827811 0.000000 6 N 5.987421 5.141102 6.077854 3.061663 1.348118 7 N 7.641809 5.254449 5.409430 4.440963 2.188837 8 N 2.555513 5.213987 7.458664 2.799586 4.384103 9 N 9.343841 12.639402 13.279068 9.057037 10.180077 10 C 7.260251 5.787314 5.977405 4.017290 2.082093 11 C 6.584145 3.950444 5.078050 3.766721 1.345158 12 C 4.072530 2.987901 5.803115 2.416295 1.449814 13 C 4.022200 2.863043 4.882980 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723248 3.831237 5.624569 2.928055 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272068 17 C 1.716966 6.252770 9.556596 5.014984 5.939364 18 C 2.539539 6.282226 8.832140 4.118084 5.355393 19 C 8.188733 11.525861 12.375360 8.027989 9.185179 20 C 3.984525 7.575256 9.555707 4.800777 6.068214 21 C 4.696681 8.645374 10.901418 6.118895 7.058565 22 C 6.071701 9.877399 11.715792 7.007541 7.969323 23 C 6.755381 10.156767 11.317766 6.807939 8.010989 24 C 6.293533 9.271137 10.030402 5.656828 7.155579 25 C 4.977564 7.949344 9.076224 4.519324 6.131928 26 C 5.240800 2.369274 3.620454 2.355725 2.961840 27 C 6.417439 3.621024 2.346354 2.650530 3.586602 28 C 7.575738 4.072242 1.343883 4.036205 4.584343 29 C 7.801799 3.615427 2.349590 4.946932 5.053989 30 C 6.868864 2.344344 3.607688 4.795048 4.629467 31 C 5.549008 1.353488 4.062822 3.679077 3.618722 32 H 8.065532 6.861428 6.600043 4.739156 3.123391 33 H 6.732170 3.330849 4.886829 4.254882 2.134255 34 H 4.165834 4.768316 5.749157 0.974487 3.208521 35 H 2.834387 2.249316 6.202164 3.358433 4.122746 36 H 2.452842 7.155908 10.634503 6.078700 6.864745 37 H 4.417748 8.636850 11.407301 6.614394 7.304941 38 H 6.771129 10.732021 12.757828 8.028027 8.818094 39 H 7.120634 9.729161 9.894328 5.846648 7.485689 40 H 4.918512 7.346168 8.078790 3.670814 5.633218 41 H 6.582535 4.511700 2.585917 2.263208 3.717503 42 H 8.834257 4.505995 2.589134 5.989904 6.016347 43 H 7.291728 2.556625 4.508636 5.761144 5.359455 44 H 4.094898 2.295669 6.138472 3.359539 2.079135 45 H 3.531293 3.836599 6.740430 2.705962 2.048108 46 H 4.207388 4.672497 5.544712 2.582346 5.136042 47 H 3.481046 4.401242 6.593747 3.918550 5.940806 48 H 4.619208 3.528294 4.881608 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480051 6.441599 0.000000 9 N 9.224017 11.339142 7.628601 0.000000 10 C 1.319563 1.359513 5.767887 10.032336 0.000000 11 C 2.201658 1.320655 5.660870 11.374588 2.088853 12 C 2.435474 3.602588 3.348143 10.005442 3.474939 13 C 3.281375 4.363514 2.969816 10.016485 4.256129 14 C 4.615290 5.856738 2.477466 10.048948 5.712045 15 C 5.708673 6.852986 3.164510 10.350897 6.722454 16 C 4.747664 6.427108 1.301697 8.885677 6.006794 17 C 6.097399 8.073812 2.308074 7.753216 7.414504 18 C 5.302300 7.401666 1.381215 6.860055 6.610116 19 C 8.297620 10.464268 6.488058 1.157923 9.187773 20 C 5.691044 7.916400 2.466482 5.385898 6.925256 21 C 6.608415 8.853016 3.731770 4.830890 7.807074 22 C 7.329978 9.584222 4.877060 3.508247 8.427501 23 C 7.240725 9.463019 5.082480 2.596094 8.245795 24 C 6.413297 8.591795 4.250745 3.508571 7.413409 25 C 5.582536 7.775963 2.869328 4.832122 6.708498 26 C 3.968308 4.256366 4.434244 11.372212 4.565965 27 C 4.311125 4.309566 5.216734 11.585267 4.639786 28 C 5.375116 4.839155 6.565202 12.913994 5.453551 29 C 6.067558 5.298168 7.223700 13.977676 6.132608 30 C 5.829437 5.251068 6.683906 13.809464 6.076237 31 C 4.847105 4.747985 5.348179 12.569037 5.340838 32 H 2.099620 2.152030 6.400562 9.769138 1.080735 33 H 3.229964 2.150778 6.133727 12.302808 3.150000 34 H 3.214240 4.975287 1.978811 8.181434 4.336955 35 H 5.108547 6.101512 3.321217 10.943658 6.142898 36 H 6.973742 8.972755 3.350894 7.706276 8.279870 37 H 6.978694 9.172698 4.068941 5.637101 8.202017 38 H 8.164168 10.401710 5.836391 3.487564 9.233988 39 H 6.664942 8.738138 4.893309 3.488211 7.544216 40 H 5.159515 7.245791 2.520736 5.647924 6.255940 41 H 4.110611 4.391346 4.985259 10.809136 4.449001 42 H 7.004079 6.004894 8.298797 14.987979 6.940472 43 H 6.626214 5.929044 7.431467 14.701848 6.849613 44 H 3.264195 3.971171 4.035050 10.905888 4.128819 45 H 2.521362 4.196576 2.733527 9.136770 3.756065 46 H 5.583212 6.871277 2.968473 9.613183 6.584472 47 H 6.623727 7.853545 3.464627 10.531483 7.699702 48 H 6.029654 6.830776 4.169502 11.308952 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755012 2.547397 1.559966 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956855 2.518806 1.506662 2.483359 17 C 7.216271 4.762575 4.810664 3.914175 4.677924 18 C 6.680774 4.355662 4.268651 3.669757 4.344336 19 C 10.414384 8.933223 8.936982 8.922580 9.254993 20 C 7.407982 5.334037 5.287200 4.936576 5.475530 21 C 8.397067 6.366933 6.524204 6.143356 6.765312 22 C 9.283935 7.446817 7.594078 7.342836 7.879660 23 C 9.285080 7.636628 7.628448 7.536992 7.918475 24 C 8.402430 6.804452 6.607899 6.600024 6.859519 25 C 7.418021 5.607324 5.350912 5.237111 5.548864 26 C 3.205106 2.506559 1.523983 2.531169 3.006517 27 C 3.592659 3.568736 2.536957 3.623768 3.675460 28 C 4.221042 4.698754 3.806972 4.768906 4.683880 29 C 4.521338 5.054383 4.348103 5.121334 5.137508 30 C 4.214362 4.367901 3.843128 4.414494 4.679953 31 C 3.558719 3.090521 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181550 6.618658 7.568240 33 H 1.081515 2.856902 3.537613 4.810536 5.839975 34 H 4.348334 2.645106 1.931030 2.509855 3.072162 35 H 4.877057 2.762447 2.165316 1.092984 2.159909 36 H 8.138804 5.719156 5.868625 4.950110 5.679091 37 H 8.632438 6.514109 6.807164 6.304160 7.042580 38 H 10.122818 8.306492 8.554165 8.274271 8.860749 39 H 8.657369 7.268984 6.957106 7.080300 7.202208 40 H 6.864711 5.126906 4.639023 4.612796 4.771701 41 H 3.905892 3.820641 2.739644 3.875089 3.819099 42 H 5.344980 6.099400 5.431038 6.173129 6.106600 43 H 4.867581 5.044418 4.688194 5.085131 5.397146 44 H 2.736171 1.091211 2.188950 2.810630 4.234436 45 H 3.312052 1.091443 2.178593 2.765428 4.188949 46 H 6.001211 4.198179 2.769846 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788066 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155702 3.758862 2.487233 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319749 6.777577 27 C 4.886776 7.252654 6.585549 10.596697 7.417950 28 C 6.136827 8.537854 7.935594 11.944005 8.799310 29 C 6.574815 8.974329 8.560677 12.968171 9.573897 30 C 5.854474 8.179292 7.946963 12.750438 9.092524 31 C 4.506562 6.813925 6.585652 11.490634 7.752123 32 H 6.802509 8.040151 7.144454 9.017865 7.252910 33 H 5.688170 7.593807 7.199248 11.311180 8.077976 34 H 2.489650 4.245331 3.229472 7.127373 3.830097 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601500 2.936580 37 H 4.818100 2.734926 2.724660 4.588577 2.160809 38 H 6.861879 5.068454 4.649429 2.673531 3.405619 39 H 6.185299 5.879597 4.636445 2.673578 3.405806 40 H 3.776263 4.027365 2.685753 4.597608 2.150682 41 H 4.924989 7.180645 6.337444 9.864253 6.984472 42 H 7.639958 10.041073 9.638793 13.993272 10.647318 43 H 6.488256 8.719928 8.630993 13.624763 9.850624 44 H 3.343058 5.069811 4.941494 9.816841 6.063087 45 H 2.571586 3.923297 3.505733 8.053021 4.429408 46 H 2.756875 4.791215 4.174161 8.554001 5.068687 47 H 2.695098 4.494739 4.395884 9.426988 5.581276 48 H 3.437675 5.711748 5.399203 10.229399 6.521046 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038290 9.086712 9.048654 7.955551 6.740577 27 C 8.739243 9.657340 9.422900 8.216272 7.123868 28 C 10.121150 11.043234 10.791144 9.566180 8.494242 29 C 10.854863 11.876020 11.752672 10.586018 9.433949 30 C 10.305434 11.423970 11.461911 10.391408 9.153709 31 C 8.942460 10.082139 10.175734 9.154179 7.887190 32 H 8.052816 8.508253 8.217755 7.430243 6.913421 33 H 9.089791 10.064351 10.129065 9.234515 8.167969 34 H 5.155278 6.041793 5.873075 4.756899 3.574051 35 H 6.798174 8.069725 8.394616 7.545774 6.169706 36 H 2.924865 4.245392 5.261166 5.279941 4.283624 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762334 7.500628 6.509476 42 H 11.934168 12.945729 12.796267 11.610245 10.478399 43 H 11.013352 12.183942 12.307592 11.286226 10.016512 44 H 7.009632 8.170399 8.489819 7.732958 6.498117 45 H 5.364686 6.456036 6.741607 6.029173 4.846675 46 H 6.425486 7.411160 7.280463 6.125376 4.893973 47 H 6.780647 7.934305 8.075992 7.110798 5.798539 48 H 7.825731 8.926583 8.916013 7.805439 6.523602 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533725 5.463805 6.245558 7.015984 7.070928 33 H 3.044608 3.538536 3.906565 3.883827 3.429591 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287392 8.326640 9.605393 10.008484 9.166972 37 H 8.326571 9.166312 10.530267 11.147883 10.474738 38 H 10.060626 10.676264 12.062387 12.863774 12.365111 39 H 8.192210 8.270712 9.572503 10.686774 10.632441 40 H 5.931127 6.198615 7.549464 8.541118 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969039 4.034871 45 H 3.457243 4.471193 5.688339 6.113748 5.417500 46 H 3.347504 3.694310 4.800460 5.516763 5.290113 47 H 4.007646 4.731057 5.656812 5.990287 5.435598 48 H 2.667873 3.178209 3.938816 4.281181 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965697 4.924721 0.000000 35 H 2.796607 7.125240 4.720579 3.515376 0.000000 36 H 7.805703 8.861299 8.518304 5.286005 5.201890 37 H 9.093209 8.517774 9.254896 5.684290 6.805401 38 H 11.009678 9.276738 10.904651 7.065821 8.938823 39 H 9.467862 7.465663 9.520391 5.037448 8.088555 40 H 7.143720 6.519435 7.581039 2.783321 5.628342 41 H 3.371838 5.125041 4.127361 3.185701 4.516306 42 H 3.388287 7.774442 4.645840 6.937066 6.028440 43 H 2.134542 7.864233 3.942675 6.556791 4.534058 44 H 2.799577 5.165052 2.694560 3.631027 2.580166 45 H 4.099091 4.604306 3.798733 2.525948 3.094545 46 H 4.288565 7.319556 6.176967 2.624369 3.062927 47 H 4.442128 8.545724 6.759402 3.894344 2.514835 48 H 3.111808 7.776611 5.647058 3.725727 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753623 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866765 10.172356 7.450342 5.536697 42 H 11.070694 12.230969 13.937823 11.672001 9.566243 43 H 9.655714 11.096944 13.091861 11.581519 9.261073 44 H 5.955864 7.009065 8.972991 8.261385 6.070440 45 H 4.829051 5.474457 7.277475 6.600963 4.538244 46 H 5.804399 6.861107 8.438382 6.353518 4.009336 47 H 5.388494 6.968947 8.867609 7.527568 5.133056 48 H 6.710694 8.105497 9.918296 8.070967 5.680769 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966345 4.506575 0.000000 45 H 4.552395 7.169165 6.066643 1.778082 0.000000 46 H 3.522798 6.479787 6.126907 4.755447 4.377548 47 H 4.896043 6.910788 6.020250 4.915510 4.848514 48 H 3.518274 5.183747 4.622191 4.442341 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936557772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000024 -0.000003 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2039 996. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000120 -0.000002981 -0.000001209 2 9 -0.000000940 -0.000001351 -0.000000218 3 9 0.000001075 0.000002905 0.000000907 4 8 0.000000528 0.000000774 0.000000236 5 7 -0.000001790 0.000000600 0.000000745 6 7 -0.000002030 0.000001412 0.000001270 7 7 -0.000002752 0.000001982 0.000001572 8 7 0.000000621 -0.000001055 -0.000000563 9 7 0.000001316 0.000001224 0.000000165 10 6 -0.000002794 0.000002388 0.000001788 11 6 -0.000002572 0.000001509 0.000001338 12 6 -0.000001620 -0.000000450 0.000000293 13 6 -0.000000128 0.000000110 0.000000078 14 6 0.000000459 -0.000001184 -0.000000637 15 6 0.000001909 -0.000000820 -0.000000851 16 6 0.000000424 -0.000001455 -0.000000829 17 6 0.000000166 -0.000002564 -0.000001141 18 6 0.000000340 -0.000001529 -0.000000668 19 6 0.000001104 0.000000781 0.000000006 20 6 0.000000658 -0.000000936 -0.000000571 21 6 0.000000136 -0.000001462 -0.000000654 22 6 0.000000370 -0.000000917 -0.000000437 23 6 0.000000978 0.000000202 -0.000000273 24 6 0.000001467 0.000000683 -0.000000002 25 6 0.000001163 0.000000235 -0.000000277 26 6 -0.000000092 0.000000339 0.000000300 27 6 0.000000708 0.000001483 0.000000242 28 6 0.000000417 0.000001895 0.000000717 29 6 0.000000110 0.000001156 0.000000484 30 6 -0.000000333 0.000000126 0.000000003 31 6 -0.000000689 -0.000000168 0.000000100 32 1 -0.000002855 0.000002953 0.000001996 33 1 -0.000002631 0.000000796 0.000001013 34 1 0.000000481 0.000000560 0.000000109 35 1 0.000000113 -0.000001728 -0.000000781 36 1 0.000000077 -0.000003259 -0.000001423 37 1 -0.000000259 -0.000002323 -0.000000887 38 1 0.000000030 -0.000001329 -0.000000551 39 1 0.000001833 0.000001601 0.000000133 40 1 0.000001541 0.000000588 -0.000000201 41 1 0.000000873 0.000002026 0.000000599 42 1 0.000000111 0.000001514 0.000000630 43 1 -0.000000797 -0.000000464 0.000000054 44 1 -0.000001867 -0.000000860 0.000000092 45 1 -0.000001489 -0.000000573 0.000000171 46 1 0.000002272 -0.000000218 -0.000000724 47 1 0.000002288 -0.000001621 -0.000001328 48 1 0.000001952 -0.000000593 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000050 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 1.27D-11 DEPred=-8.27D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.90384531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -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 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.730614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947368 6.664811 2 9 0 -2.011678 10.803067 2.889770 3 9 0 2.350246 9.529772 -0.057542 4 8 0 1.107029 8.410680 4.442004 5 7 0 1.134231 11.170539 5.057573 6 7 0 2.182595 10.901229 5.861207 7 7 0 2.702073 12.555205 4.412917 8 7 0 -0.483035 7.355945 6.490641 9 7 0 3.712657 4.225155 12.039504 10 6 0 3.095530 11.755696 5.439685 11 6 0 1.462560 12.152699 4.199079 12 6 0 -0.086745 10.392893 5.137863 13 6 0 -0.045011 9.172787 4.182601 14 6 0 -1.330228 8.307881 4.366042 15 6 0 -1.303506 7.079295 3.446896 16 6 0 -1.463213 7.860771 5.798675 17 6 0 -2.194709 7.255899 8.035752 18 6 0 -0.875990 7.013155 7.769639 19 6 0 2.938078 4.698436 11.320603 20 6 0 0.107488 6.424509 8.696824 21 6 0 -0.142982 6.372136 10.074301 22 6 0 0.779608 5.803975 10.938434 23 6 0 1.975778 5.285893 10.427738 24 6 0 2.242417 5.340329 9.055403 25 6 0 1.310195 5.907578 8.199317 26 6 0 0.060975 9.664506 2.744024 27 6 0 1.175186 9.353310 1.965692 28 6 0 1.265677 9.842699 0.671710 29 6 0 0.286416 10.641202 0.103396 30 6 0 -0.830070 10.957706 0.870898 31 6 0 -0.920391 10.467519 2.162839 32 1 0 4.075874 11.808411 5.891498 33 1 0 0.775104 12.536818 3.457775 34 1 0 0.974039 7.975493 5.303717 35 1 0 -2.195513 8.928136 4.118696 36 1 0 -2.751226 7.051371 8.938299 37 1 0 -1.057076 6.792721 10.479324 38 1 0 0.584411 5.766559 12.004072 39 1 0 3.171421 4.937568 8.667983 40 1 0 1.505842 5.947240 7.134053 41 1 0 1.965556 8.736554 2.373463 42 1 0 0.399751 11.002887 -0.911424 43 1 0 -1.629392 11.578498 0.483757 44 1 0 -0.934965 11.038169 4.903592 45 1 0 -0.171380 10.052842 6.171521 46 1 0 -0.415542 6.478918 3.655495 47 1 0 -2.191341 6.465063 3.611120 48 1 0 -1.283044 7.385929 2.398723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828155 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660597 4.226024 4.800402 0.000000 5 N 5.455259 3.838119 5.507741 2.827807 0.000000 6 N 5.987390 5.141109 6.077877 3.061669 1.348118 7 N 7.641788 5.254466 5.409439 4.440957 2.188837 8 N 2.555512 5.213988 7.458666 2.799587 4.384104 9 N 9.343842 12.639405 13.279067 9.057037 10.180078 10 C 7.260222 5.787326 5.977432 4.017292 2.082093 11 C 6.584130 3.950459 5.078046 3.766713 1.345158 12 C 4.072512 2.987897 5.803114 2.416296 1.449815 13 C 4.022193 2.863041 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882772 2.440607 3.840129 15 C 3.723259 3.831237 5.624573 2.928055 5.027437 16 C 1.734138 4.173685 7.184936 2.957888 4.272062 17 C 1.716966 6.252762 9.556595 5.014980 5.939343 18 C 2.539539 6.282224 8.832141 4.118082 5.355384 19 C 8.188735 11.525864 12.375359 8.027989 9.185179 20 C 3.984525 7.575256 9.555707 4.800776 6.068208 21 C 4.696681 8.645383 10.901426 6.118902 7.058577 22 C 6.071701 9.877408 11.715799 7.007547 7.969334 23 C 6.755382 10.156770 11.317766 6.807939 8.010988 24 C 6.293535 9.271131 10.030395 5.656820 7.155562 25 C 4.977566 7.949336 9.076217 4.519314 6.131906 26 C 5.240795 2.369273 3.620454 2.355725 2.961845 27 C 6.417436 3.621024 2.346354 2.650532 3.586604 28 C 7.575735 4.072242 1.343883 4.036206 4.584346 29 C 7.801795 3.615427 2.349590 4.946933 5.053995 30 C 6.868858 2.344345 3.607687 4.795049 4.629474 31 C 5.549001 1.353487 4.062822 3.679078 3.618729 32 H 8.065498 6.861441 6.600080 4.739161 3.123391 33 H 6.732162 3.330867 4.886804 4.254868 2.134255 34 H 4.165828 4.768314 5.749159 0.974487 3.208515 35 H 2.834385 2.249315 6.202165 3.358433 4.122749 36 H 2.452841 7.155897 10.634502 6.078695 6.864719 37 H 4.417747 8.636867 11.407315 6.614407 7.304964 38 H 6.771128 10.732035 12.757839 8.028037 8.818115 39 H 7.120636 9.729149 9.894314 5.846634 7.485662 40 H 4.918515 7.346152 8.078774 3.670793 5.633180 41 H 6.582534 4.511701 2.585917 2.263211 3.717504 42 H 8.834254 4.505995 2.589134 5.989906 6.016353 43 H 7.291722 2.556625 4.508636 5.761144 5.359463 44 H 4.094889 2.295662 6.138463 3.359539 2.079136 45 H 3.531266 3.836591 6.740432 2.705967 2.048108 46 H 4.207396 4.672499 5.544721 2.582348 5.136042 47 H 3.481065 4.401239 6.593750 3.918551 5.940805 48 H 4.619219 3.528295 4.881608 3.307199 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480045 6.441596 0.000000 9 N 9.224012 11.339128 7.628601 0.000000 10 C 1.319563 1.359513 5.767881 10.032322 0.000000 11 C 2.201658 1.320655 5.660870 11.374583 2.088853 12 C 2.435474 3.602589 3.348150 10.005453 3.474940 13 C 3.281381 4.363516 2.969820 10.016489 4.256134 14 C 4.615289 5.856741 2.477466 10.048948 5.712047 15 C 5.708675 6.852988 3.164505 10.350889 6.722459 16 C 4.747653 6.427102 1.301697 8.885678 6.006784 17 C 6.097365 8.073788 2.308074 7.753219 7.414470 18 C 5.302280 7.401651 1.381215 6.860056 6.610095 19 C 8.297613 10.464255 6.488058 1.157923 9.187758 20 C 5.691029 7.916385 2.466482 5.385899 6.925236 21 C 6.608415 8.853019 3.731774 4.830890 7.807070 22 C 7.329979 9.584224 4.877063 3.508247 8.427498 23 C 7.240716 9.463005 5.082481 2.596094 8.245779 24 C 6.413273 8.591763 4.250742 3.508571 7.413376 25 C 5.582507 7.775930 2.869323 4.832122 6.708463 26 C 3.968322 4.256377 4.434246 11.372214 4.565982 27 C 4.311144 4.309574 5.216736 11.585267 4.639807 28 C 5.375137 4.839168 6.565203 12.913994 5.453577 29 C 6.067578 5.298187 7.223702 13.977677 6.132634 30 C 5.829453 5.251089 6.683908 13.809466 6.076261 31 C 4.847118 4.748003 5.348181 12.569039 5.340856 32 H 2.099620 2.152029 6.400553 9.769118 1.080735 33 H 3.229965 2.150778 6.133730 12.302806 3.150000 34 H 3.214240 4.975278 1.978811 8.181435 4.336952 35 H 5.108548 6.101520 3.321218 10.943660 6.142902 36 H 6.973700 8.972722 3.350893 7.706280 8.279827 37 H 6.978704 9.172716 4.068948 5.637101 8.202025 38 H 8.164178 10.401722 5.836395 3.487564 9.233994 39 H 6.664910 8.738093 4.893303 3.488211 7.544173 40 H 5.159471 7.245740 2.520726 5.647924 6.255889 41 H 4.110631 4.391347 4.985262 10.809136 4.449020 42 H 7.004099 6.004914 8.298799 14.987979 6.940500 43 H 6.626229 5.929068 7.431469 14.701850 6.849636 44 H 3.264193 3.971172 4.035064 10.905906 4.128817 45 H 2.521359 4.196575 2.733536 9.136787 3.756061 46 H 5.583217 6.871279 2.968465 9.613172 6.584478 47 H 6.623728 7.853548 3.464624 10.531478 7.699705 48 H 6.029659 6.830780 4.169497 11.308942 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827206 3.914052 2.551035 1.534591 0.000000 16 C 5.435026 2.956852 2.518805 1.506662 2.483360 17 C 7.216254 4.762563 4.810658 3.914175 4.677931 18 C 6.680766 4.355661 4.268651 3.669757 4.344336 19 C 10.414379 8.933233 8.936985 8.922580 9.254986 20 C 7.407975 5.334041 5.287201 4.936577 5.475527 21 C 8.397078 6.366951 6.524214 6.143360 6.765307 22 C 9.283945 7.446836 7.594088 7.342839 7.879654 23 C 9.285075 7.636637 7.628451 7.536992 7.918469 24 C 8.402408 6.804449 6.607894 6.600020 6.859514 25 C 7.417996 5.607316 5.350905 5.237107 5.548861 26 C 3.205110 2.506558 1.523983 2.531170 3.006518 27 C 3.592657 3.568735 2.536958 3.623770 3.675463 28 C 4.221042 4.698752 3.806972 4.768908 4.683883 29 C 4.521345 5.054380 4.348103 5.121335 5.137511 30 C 4.214374 4.367898 3.843128 4.414495 4.679955 31 C 3.558731 3.090518 2.553832 3.112251 3.643575 32 H 3.132447 4.460836 5.181557 6.618660 7.568246 33 H 1.081515 2.856903 3.537608 4.810539 5.839974 34 H 4.348326 2.645107 1.931030 2.509853 3.072159 35 H 4.877065 2.762447 2.165317 1.092984 2.159909 36 H 8.138781 5.719138 5.868618 4.950110 5.679101 37 H 8.632463 6.514137 6.807181 6.304168 7.042577 38 H 10.122838 8.306518 8.554178 8.274277 8.860743 39 H 8.657334 7.268973 6.957095 7.080293 7.202202 40 H 6.864669 5.126884 4.639005 4.612787 4.771699 41 H 3.905884 3.820642 2.739646 3.875091 3.819101 42 H 5.344986 6.099397 5.431038 6.173130 6.106604 43 H 4.867596 5.044414 4.688193 5.085132 5.397149 44 H 2.736173 1.091211 2.188949 2.810635 4.234439 45 H 3.312052 1.091443 2.178594 2.765424 4.188947 46 H 6.001212 4.198180 2.769849 2.164864 1.091992 47 H 6.785713 4.710426 3.502155 2.169655 1.092018 48 H 5.788068 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608809 5.702138 0.000000 20 C 3.595722 2.535416 1.474248 4.227976 0.000000 21 C 4.715932 3.024285 2.501934 3.721219 1.401043 22 C 5.973088 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195717 4.263978 1.438170 2.789806 24 C 5.539910 4.939351 3.765103 2.455015 2.421146 25 C 4.155699 3.758866 2.487234 3.722156 1.400442 26 C 3.861023 6.236335 5.758851 10.319751 6.777578 27 C 4.886777 7.252652 6.585549 10.596697 7.417951 28 C 6.136827 8.537852 7.935594 11.944005 8.799311 29 C 6.574815 8.974326 8.560677 12.968172 9.573898 30 C 5.854474 8.179288 7.946963 12.750440 9.092525 31 C 4.506561 6.813919 6.585652 11.490637 7.752124 32 H 6.802497 8.040112 7.144428 9.017843 7.252885 33 H 5.688171 7.593798 7.199246 11.311178 8.077974 34 H 2.489647 4.245326 3.229469 7.127374 3.830096 35 H 2.120816 4.259073 4.328704 9.803651 5.703614 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818107 2.734919 2.724661 4.588576 2.160809 38 H 6.861883 5.068451 4.649429 2.673530 3.405619 39 H 6.185295 5.879602 4.636445 2.673579 3.405806 40 H 3.776258 4.027372 2.685753 4.597609 2.150682 41 H 4.924991 7.180645 6.337445 9.864253 6.984473 42 H 7.639958 10.041071 9.638793 13.993273 10.647319 43 H 6.488255 8.719924 8.630993 13.624766 9.850625 44 H 3.343064 5.069807 4.941502 9.816858 6.063099 45 H 2.571580 3.923278 3.505731 8.053038 4.429415 46 H 2.756874 4.791220 4.174159 8.553990 5.068680 47 H 2.695101 4.494753 4.395888 9.426984 5.581276 48 H 3.437675 5.711754 5.399203 10.229390 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038299 9.086720 9.048656 7.955545 6.740569 27 C 8.739251 9.657348 9.422901 8.216265 7.123860 28 C 10.121158 11.043241 10.791144 9.566173 8.494234 29 C 10.854872 11.876028 11.752673 10.586011 9.433941 30 C 10.305444 11.423979 11.461912 10.391402 9.153702 31 C 8.942469 10.082148 10.175736 9.154173 7.887182 32 H 8.052805 8.508242 8.217732 7.430205 6.913381 33 H 9.089808 10.064366 10.129063 9.234496 8.167948 34 H 5.155285 6.041798 5.873076 4.756892 3.574041 35 H 6.798180 8.069731 8.394618 7.545771 6.169702 36 H 2.924858 4.245389 5.261170 5.279948 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327023 9.130456 8.762335 7.500621 6.509468 42 H 11.934176 12.945737 12.796268 11.610238 10.478391 43 H 11.013362 12.183951 12.307594 11.286220 10.016505 44 H 7.009660 8.170426 8.489834 7.732960 6.498116 45 H 5.364708 6.456060 6.741622 6.029176 4.846672 46 H 6.425477 7.411149 7.280453 6.125368 4.893967 47 H 6.780642 7.934299 8.075989 7.110799 5.798543 48 H 7.825728 8.926577 8.916006 7.805431 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533745 5.463832 6.245591 7.016017 7.070955 33 H 3.044602 3.538517 3.906545 3.883817 3.429593 34 H 3.199762 3.616802 5.002699 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287386 8.326638 9.605390 10.008480 9.166965 37 H 8.326587 9.166327 10.530282 11.147899 10.474754 38 H 10.060639 10.676276 12.062398 12.863787 12.365125 39 H 8.192198 8.270698 9.572489 10.686760 10.632429 40 H 5.931109 6.198597 7.549447 8.541102 8.353944 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746376 3.990332 4.917398 4.969028 4.034861 45 H 3.457243 4.471195 5.688340 6.113746 5.417496 46 H 3.347509 3.694317 4.800468 5.516770 5.290119 47 H 4.007645 4.731058 5.656813 5.990287 5.435598 48 H 2.667871 3.178208 3.938816 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376798 0.000000 33 H 2.972131 4.165174 0.000000 34 H 4.434431 4.965695 4.924710 0.000000 35 H 2.796607 7.125244 4.720590 3.515375 0.000000 36 H 7.805695 8.861248 8.518291 5.285999 5.201888 37 H 9.093225 8.517774 9.254928 5.684302 6.805411 38 H 11.009692 9.276737 10.904676 7.065830 8.938831 39 H 9.467850 7.465614 9.520358 5.037436 8.088549 40 H 7.143704 6.519381 7.580999 2.783299 5.628334 41 H 3.371839 5.125067 4.127338 3.185704 4.516308 42 H 3.388287 7.774478 4.645830 6.937067 6.028440 43 H 2.134542 7.864260 3.942684 6.556791 4.534059 44 H 2.799568 5.165050 2.694563 3.631031 2.580171 45 H 4.099086 4.604302 3.798735 2.525955 3.094539 46 H 4.288570 7.319564 6.176964 2.624367 3.062927 47 H 4.442126 8.545728 6.759403 3.894343 2.514832 48 H 3.111809 7.776621 5.647055 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304735 0.000000 38 H 4.709159 2.464212 0.000000 39 H 6.294362 4.960115 4.302248 0.000000 40 H 4.753634 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866779 10.172367 7.450328 5.536680 42 H 11.070690 12.230985 13.937836 11.671988 9.566228 43 H 9.655706 11.096962 13.091875 11.581507 9.261058 44 H 5.955856 7.009103 8.973025 8.261379 6.070425 45 H 4.829026 5.474487 7.277505 6.600960 4.538227 46 H 5.804407 6.861099 8.438370 6.353511 4.009335 47 H 5.388512 6.968941 8.867601 7.527571 5.133065 48 H 6.710703 8.105496 9.918290 8.070958 5.680763 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966333 4.506565 0.000000 45 H 4.552401 7.169162 6.066637 1.778082 0.000000 46 H 3.522805 6.479795 6.126913 4.755451 4.377549 47 H 4.896045 6.910789 6.020249 4.915513 4.848511 48 H 3.518271 5.183750 4.622195 4.442341 4.752076 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938064218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000032 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3059 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2038 59. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000099 -0.000002906 -0.000001286 2 9 -0.000001047 -0.000001272 -0.000000347 3 9 0.000000984 0.000002912 0.000000926 4 8 0.000000266 0.000001077 0.000000160 5 7 -0.000002386 0.000000980 0.000001012 6 7 -0.000002132 0.000001357 0.000001025 7 7 -0.000003237 0.000002455 0.000001918 8 7 0.000000555 -0.000000754 -0.000000381 9 7 0.000001279 0.000001255 0.000000175 10 6 -0.000002343 0.000002055 0.000001522 11 6 -0.000002439 0.000000802 0.000001048 12 6 -0.000001126 0.000000055 0.000000311 13 6 0.000000048 -0.000000301 -0.000000048 14 6 0.000000589 -0.000001008 -0.000000610 15 6 0.000001770 -0.000000932 -0.000000956 16 6 0.000000502 -0.000001625 -0.000000655 17 6 0.000000240 -0.000002814 -0.000001172 18 6 0.000000687 -0.000001480 -0.000000913 19 6 0.000001151 0.000000751 -0.000000041 20 6 0.000000541 -0.000000907 -0.000000560 21 6 0.000000248 -0.000001431 -0.000000746 22 6 0.000000332 -0.000000824 -0.000000478 23 6 0.000000985 0.000000175 -0.000000094 24 6 0.000001280 0.000000762 -0.000000265 25 6 0.000001205 0.000000117 -0.000000231 26 6 0.000000095 0.000000484 0.000000022 27 6 0.000000207 0.000001498 0.000000799 28 6 0.000000754 0.000001801 0.000000453 29 6 0.000000033 0.000001230 0.000000475 30 6 -0.000000603 0.000000099 0.000000406 31 6 -0.000000194 -0.000000351 -0.000000113 32 1 -0.000002762 0.000002920 0.000002039 33 1 -0.000002543 0.000000837 0.000001195 34 1 0.000000510 0.000000499 0.000000108 35 1 0.000000146 -0.000001774 -0.000000719 36 1 -0.000000074 -0.000003370 -0.000001333 37 1 -0.000000291 -0.000002254 -0.000000832 38 1 0.000000050 -0.000001255 -0.000000531 39 1 0.000001840 0.000001527 0.000000132 40 1 0.000001529 0.000000518 -0.000000179 41 1 0.000000861 0.000002035 0.000000590 42 1 0.000000156 0.000001531 0.000000531 43 1 -0.000000808 -0.000000440 0.000000021 44 1 -0.000001843 -0.000000983 0.000000240 45 1 -0.000001485 -0.000000595 0.000000192 46 1 0.000002292 -0.000000173 -0.000000707 47 1 0.000002322 -0.000001650 -0.000001320 48 1 0.000001955 -0.000000631 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 RMS 0.000001259 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 0.000000086 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -3.23D-11 DEPred=-1.73D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.49294369D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 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0.00000 3.14121 D30 0.94784 0.00000 0.00000 0.00002 0.00002 0.94786 D31 3.07487 0.00000 0.00000 0.00002 0.00002 3.07489 D32 -1.09270 0.00000 0.00000 0.00002 0.00002 -1.09268 D33 3.06850 0.00000 0.00000 0.00002 0.00002 3.06852 D34 -1.08766 0.00000 0.00000 0.00002 0.00002 -1.08764 D35 1.02796 0.00000 0.00000 0.00002 0.00002 1.02798 D36 -1.10954 0.00000 0.00000 0.00002 0.00002 -1.10952 D37 1.01749 0.00000 0.00000 0.00002 0.00002 1.01751 D38 3.13311 0.00000 0.00000 0.00002 0.00002 3.13313 D39 -1.00977 0.00000 0.00000 0.00000 0.00000 -1.00977 D40 1.11330 0.00000 0.00000 0.00000 0.00000 1.11330 D41 -3.10512 0.00000 0.00000 0.00000 0.00000 -3.10512 D42 -3.12546 0.00000 0.00000 0.00000 0.00000 -3.12545 D43 -1.00239 0.00000 0.00000 0.00000 0.00000 -1.00239 D44 1.06238 0.00000 0.00000 0.00000 0.00000 1.06238 D45 1.05334 -0.00000 0.00000 0.00000 0.00000 1.05334 D46 -3.10678 0.00000 0.00000 -0.00000 -0.00000 -3.10678 D47 -1.04202 -0.00000 0.00000 0.00000 0.00000 -1.04202 D48 -0.02092 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.794020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.947316 6.664792 2 9 0 -2.011667 10.803084 2.889784 3 9 0 2.350246 9.529775 -0.057537 4 8 0 1.107031 8.410670 4.442001 5 7 0 1.134234 11.170537 5.057577 6 7 0 2.182622 10.901212 5.861174 7 7 0 2.702056 12.555216 4.412901 8 7 0 -0.483035 7.355946 6.490641 9 7 0 3.712660 4.225199 12.039525 10 6 0 3.095546 11.755685 5.439640 11 6 0 1.462539 12.152711 4.199089 12 6 0 -0.086734 10.392882 5.137878 13 6 0 -0.045007 9.172783 4.182606 14 6 0 -1.330227 8.307881 4.366041 15 6 0 -1.303510 7.079301 3.446886 16 6 0 -1.463216 7.860760 5.798671 17 6 0 -2.194724 7.255845 8.035732 18 6 0 -0.875997 7.013134 7.769631 19 6 0 2.938079 4.698468 11.320618 20 6 0 0.107483 6.424501 8.696821 21 6 0 -0.142977 6.372164 10.074301 22 6 0 0.779616 5.804016 10.938441 23 6 0 1.975776 5.285911 10.427748 24 6 0 2.242405 5.340310 9.055409 25 6 0 1.310181 5.907547 8.199316 26 6 0 0.060980 9.664511 2.744032 27 6 0 1.175188 9.353313 1.965697 28 6 0 1.265681 9.842706 0.671717 29 6 0 0.286423 10.641218 0.103408 30 6 0 -0.830061 10.957725 0.870913 31 6 0 -0.920382 10.467532 2.162851 32 1 0 4.075903 11.808392 5.891425 33 1 0 0.775060 12.536846 3.457814 34 1 0 0.974041 7.975480 5.303714 35 1 0 -2.195509 8.928142 4.118700 36 1 0 -2.751247 7.051291 8.938269 37 1 0 -1.057063 6.792770 10.479321 38 1 0 0.584427 5.766630 12.004081 39 1 0 3.171402 4.937530 8.667991 40 1 0 1.505820 5.947181 7.134050 41 1 0 1.965554 8.736549 2.373465 42 1 0 0.399759 11.002907 -0.911411 43 1 0 -1.629379 11.578523 0.483776 44 1 0 -0.934962 11.038154 4.903625 45 1 0 -0.171353 10.052821 6.171534 46 1 0 -0.415544 6.478924 3.655477 47 1 0 -2.191344 6.465067 3.611112 48 1 0 -1.283055 7.385942 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828174 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660606 4.226026 4.800399 0.000000 5 N 5.455294 3.838104 5.507738 2.827815 0.000000 6 N 5.987445 5.141094 6.077835 3.061657 1.348118 7 N 7.641823 5.254431 5.409425 4.440970 2.188837 8 N 2.555513 5.213985 7.458663 2.799585 4.384101 9 N 9.343840 12.639392 13.279067 9.057033 10.180059 10 C 7.260273 5.787300 5.977383 4.017288 2.082094 11 C 6.584155 3.950428 5.078059 3.766731 1.345158 12 C 4.072541 2.987902 5.803117 2.416295 1.449814 13 C 4.022205 2.863044 4.882980 1.405450 2.479356 14 C 2.842613 2.978209 5.882768 2.440607 3.840129 15 C 3.723241 3.831241 5.624566 2.928055 5.027438 16 C 1.734138 4.173690 7.184934 2.957891 4.272071 17 C 1.716966 6.252774 9.556595 5.014988 5.939376 18 C 2.539539 6.282226 8.832139 4.118085 5.355396 19 C 8.188733 11.525852 12.375359 8.027986 9.185163 20 C 3.984525 7.575253 9.555706 4.800777 6.068211 21 C 4.696681 8.645365 10.901414 6.118891 7.058554 22 C 6.071700 9.877388 11.715788 7.007537 7.969308 23 C 6.755380 10.156761 11.317765 6.807936 8.010977 24 C 6.293532 9.271135 10.030405 5.656829 7.155575 25 C 4.977564 7.949345 9.076228 4.519327 6.131929 26 C 5.240803 2.369274 3.620453 2.355724 2.961837 27 C 6.417440 3.621024 2.346354 2.650529 3.586600 28 C 7.575739 4.072242 1.343883 4.036203 4.584340 29 C 7.801801 3.615427 2.349590 4.946931 5.053983 30 C 6.868868 2.344344 3.607688 4.795048 4.629459 31 C 5.549013 1.353488 4.062822 3.679077 3.618715 32 H 8.065557 6.861414 6.600011 4.739150 3.123391 33 H 6.732172 3.330831 4.886858 4.254898 2.134255 34 H 4.165838 4.768317 5.749155 0.974487 3.208525 35 H 2.834389 2.249319 6.202162 3.358433 4.122744 36 H 2.452842 7.155913 10.634503 6.078704 6.864760 37 H 4.417748 8.636837 11.407293 6.614388 7.304926 38 H 6.771128 10.732007 12.757822 8.028021 8.818074 39 H 7.120634 9.729162 9.894335 5.846650 7.485688 40 H 4.918512 7.346175 8.078797 3.670822 5.633228 41 H 6.582534 4.511700 2.585917 2.263206 3.717506 42 H 8.834259 4.505995 2.589134 5.989903 6.016341 43 H 7.291733 2.556624 4.508636 5.761144 5.359446 44 H 4.094903 2.295671 6.138480 3.359539 2.079135 45 H 3.531312 3.836604 6.740428 2.705958 2.048109 46 H 4.207382 4.672499 5.544706 2.582343 5.136042 47 H 3.481033 4.401249 6.593744 3.918548 5.940806 48 H 4.619201 3.528298 4.881606 3.307204 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480052 6.441601 0.000000 9 N 9.224000 11.339131 7.628600 0.000000 10 C 1.319563 1.359513 5.767890 10.032325 0.000000 11 C 2.201658 1.320655 5.660868 11.374574 2.088853 12 C 2.435474 3.602587 3.348134 10.005421 3.474939 13 C 3.281370 4.363513 2.969813 10.016477 4.256124 14 C 4.615289 5.856736 2.477466 10.048948 5.712043 15 C 5.708669 6.852984 3.164515 10.350908 6.722450 16 C 4.747672 6.427112 1.301697 8.885677 6.006801 17 C 6.097422 8.073828 2.308074 7.753216 7.414527 18 C 5.302311 7.401674 1.381215 6.860055 6.610129 19 C 8.297607 10.464261 6.488057 1.157923 9.187765 20 C 5.691049 7.916404 2.466482 5.385898 6.925264 21 C 6.608413 8.853011 3.731767 4.830890 7.807075 22 C 7.329970 9.584214 4.877058 3.508247 8.427497 23 C 7.240717 9.463015 5.082480 2.596094 8.245792 24 C 6.413294 8.591800 4.250746 3.508571 7.413412 25 C 5.582540 7.775973 2.869330 4.832122 6.708507 26 C 3.968295 4.256358 4.434242 11.372206 4.565950 27 C 4.311108 4.309562 5.216732 11.585263 4.639768 28 C 5.375098 4.839146 6.565200 12.913990 5.453529 29 C 6.067539 5.298151 7.223698 13.977671 6.132583 30 C 5.829421 5.251048 6.683905 13.809457 6.076215 31 C 4.847092 4.747969 5.348178 12.569029 5.340820 32 H 2.099620 2.152030 6.400566 9.769130 1.080735 33 H 3.229964 2.150777 6.133723 12.302793 3.150000 34 H 3.214239 4.975295 1.978810 8.181430 4.336959 35 H 5.108547 6.101505 3.321216 10.943656 6.142894 36 H 6.973770 8.972774 3.350894 7.706275 8.279899 37 H 6.978692 9.172689 4.068937 5.637101 8.202017 38 H 8.164157 10.401696 5.836388 3.487564 9.233980 39 H 6.664938 8.738147 4.893311 3.488211 7.544220 40 H 5.159524 7.245810 2.520741 5.647924 6.255955 41 H 4.110596 4.391350 4.985258 10.809134 4.448988 42 H 7.004059 6.004876 8.298796 14.987974 6.940445 43 H 6.626199 5.929020 7.431466 14.701840 6.849590 44 H 3.264197 3.971170 4.035036 10.905861 4.128820 45 H 2.521366 4.196577 2.733516 9.136741 3.756068 46 H 5.583206 6.871277 2.968481 9.613200 6.584466 47 H 6.623725 7.853544 3.464631 10.531496 7.699699 48 H 6.029649 6.830773 4.169507 11.308964 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525583 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755011 2.547397 1.559966 0.000000 15 C 5.827206 3.914054 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216280 4.762581 4.810666 3.914174 4.677920 18 C 6.680776 4.355658 4.268650 3.669757 4.344337 19 C 10.414372 8.933203 8.936974 8.922580 9.255004 20 C 7.407980 5.334027 5.287196 4.936577 5.475535 21 C 8.397055 6.366915 6.524196 6.143354 6.765317 22 C 9.283920 7.446797 7.594070 7.342834 7.879667 23 C 9.285071 7.636611 7.628442 7.536992 7.918484 24 C 8.402431 6.804441 6.607897 6.600026 6.859528 25 C 7.418026 5.607317 5.350912 5.237114 5.548873 26 C 3.205105 2.506560 1.523983 2.531169 3.006518 27 C 3.592665 3.568737 2.536957 3.623767 3.675458 28 C 4.221046 4.698756 3.806972 4.768905 4.683878 29 C 4.521334 5.054385 4.348103 5.121334 5.137507 30 C 4.214351 4.367902 3.843129 4.414495 4.679954 31 C 3.558708 3.090522 2.553834 3.112252 3.643576 32 H 3.132448 4.460835 5.181544 6.618656 7.568233 33 H 1.081515 2.856901 3.537620 4.810535 5.839980 34 H 4.348343 2.645105 1.931029 2.509855 3.072163 35 H 4.877051 2.762448 2.165316 1.092984 2.159910 36 H 8.138815 5.719164 5.868628 4.950110 5.679086 37 H 8.632420 6.514089 6.807154 6.304155 7.042583 38 H 10.122797 8.306468 8.554153 8.274268 8.860756 39 H 8.657375 7.268976 6.957106 7.080304 7.202219 40 H 6.864727 5.126908 4.639029 4.612802 4.771709 41 H 3.905905 3.820642 2.739643 3.875086 3.819095 42 H 5.344975 6.099402 5.431038 6.173129 6.106600 43 H 4.867566 5.044419 4.688194 5.085133 5.397148 44 H 2.736169 1.091211 2.188950 2.810627 4.234435 45 H 3.312051 1.091443 2.178593 2.765431 4.188951 46 H 6.001214 4.198177 2.769844 2.164863 1.091992 47 H 6.785711 4.710428 3.502155 2.169656 1.092017 48 H 5.788068 4.239798 2.812087 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595721 2.535414 1.474247 4.227975 0.000000 21 C 4.715927 3.024288 2.501933 3.721219 1.401042 22 C 5.973083 4.402297 3.774172 2.455048 2.421078 23 C 6.315447 5.195714 4.263976 1.438170 2.789805 24 C 5.539913 4.939344 3.765102 2.455015 2.421146 25 C 4.155704 3.758860 2.487233 3.722156 1.400442 26 C 3.861024 6.236342 5.758851 10.319743 6.777575 27 C 4.886775 7.252654 6.585548 10.596693 7.417949 28 C 6.136826 8.537854 7.935593 11.944002 8.799309 29 C 6.574815 8.974330 8.560676 12.968167 9.573895 30 C 5.854475 8.179294 7.946963 12.750432 9.092522 31 C 4.506563 6.813927 6.585652 11.490627 7.752121 32 H 6.802517 8.040180 7.144471 9.017860 7.252922 33 H 5.688169 7.593807 7.199246 11.311167 8.077971 34 H 2.489651 4.245335 3.229473 7.127369 3.830097 35 H 2.120816 4.259075 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601499 2.936580 37 H 4.818096 2.734929 2.724659 4.588577 2.160808 38 H 6.861876 5.068455 4.649428 2.673531 3.405618 39 H 6.185301 5.879595 4.636445 2.673578 3.405806 40 H 3.776267 4.027363 2.685753 4.597608 2.150682 41 H 4.924988 7.180645 6.337443 9.864251 6.984471 42 H 7.639958 10.041074 9.638792 13.993268 10.647317 43 H 6.488257 8.719931 8.630993 13.624756 9.850622 44 H 3.343051 5.069808 4.941483 9.816815 6.063071 45 H 2.571588 3.923306 3.505728 8.052995 4.429393 46 H 2.756876 4.791213 4.174166 8.554017 5.068696 47 H 2.695096 4.494731 4.395884 9.427000 5.581280 48 H 3.437675 5.711744 5.399205 10.229410 6.521051 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086704 9.048650 7.955551 6.740579 27 C 8.739237 9.657335 9.422898 8.216274 7.123871 28 C 10.121144 11.043228 10.791142 9.566182 8.494246 29 C 10.854857 11.876013 11.752668 10.586019 9.433952 30 C 10.305426 11.423961 11.461906 10.391408 9.153711 31 C 8.942452 10.082130 10.175728 9.154178 7.887192 32 H 8.052824 8.508255 8.217756 7.430248 6.913432 33 H 9.089774 10.064332 10.129054 9.234516 8.167974 34 H 5.155275 6.041788 5.873072 4.756898 3.574053 35 H 6.798169 8.069721 8.394614 7.545775 6.169708 36 H 2.924868 4.245394 5.261165 5.279937 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327010 9.130444 8.762333 7.500630 6.509479 42 H 11.934161 12.945723 12.796264 11.610247 10.478402 43 H 11.013344 12.183932 12.307586 11.286226 10.016514 44 H 7.009607 8.170372 8.489795 7.732942 6.498106 45 H 5.364665 6.456011 6.741583 6.029155 4.846662 46 H 6.425496 7.411172 7.280477 6.125390 4.893984 47 H 6.780653 7.934314 8.076002 7.110806 5.798545 48 H 7.825736 8.926590 8.916023 7.805450 6.523611 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386391 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533707 5.463781 6.245528 7.015953 7.070902 33 H 3.044618 3.538559 3.906588 3.883840 3.429590 34 H 3.199761 3.616799 5.002697 5.884059 5.638997 35 H 2.742935 4.022162 4.969703 5.021671 4.065929 36 H 7.287394 8.326642 9.605394 10.008486 9.166975 37 H 8.326560 9.166303 10.530258 11.147873 10.474726 38 H 10.060615 10.676256 12.062379 12.863764 12.365099 39 H 8.192213 8.270716 9.572509 10.686778 10.632444 40 H 5.931134 6.198622 7.549472 8.541126 8.353967 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746387 3.990344 4.917415 4.969047 4.034878 45 H 3.457244 4.471191 5.688339 6.113749 5.417502 46 H 3.347502 3.694305 4.800455 5.516759 5.290111 47 H 4.007647 4.731056 5.656811 5.990288 5.435602 48 H 2.667874 3.178209 3.938816 4.281182 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376757 0.000000 33 H 2.972122 4.165174 0.000000 34 H 4.434431 4.965699 4.924733 0.000000 35 H 2.796608 7.125237 4.720571 3.515376 0.000000 36 H 7.805707 8.861334 8.518306 5.286009 5.201891 37 H 9.093197 8.517781 9.254871 5.684285 6.805393 38 H 11.009666 9.276737 10.904625 7.065815 8.938817 39 H 9.467865 7.465667 9.520399 5.037449 8.088558 40 H 7.143728 6.519450 7.581055 2.783328 5.628348 41 H 3.371838 5.125021 4.127390 3.185700 4.516304 42 H 3.388287 7.774408 4.645853 6.937066 6.028439 43 H 2.134542 7.864207 3.942665 6.556791 4.534059 44 H 2.799583 5.165054 2.694554 3.631024 2.580163 45 H 4.099094 4.604310 3.798731 2.525942 3.094550 46 H 4.288565 7.319548 6.176975 2.624369 3.062927 47 H 4.442132 8.545720 6.759405 3.894343 2.514837 48 H 3.111811 7.776601 5.647065 3.725729 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304763 0.000000 38 H 4.709170 2.464213 0.000000 39 H 6.294347 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866758 10.172350 7.450347 5.536705 42 H 11.070696 12.230959 13.937813 11.672006 9.566251 43 H 9.655717 11.096932 13.091848 11.581522 9.261081 44 H 5.955865 7.009036 8.972959 8.261373 6.070438 45 H 4.829064 5.474435 7.277447 6.600947 4.538239 46 H 5.804396 6.861115 8.438395 6.353532 4.009347 47 H 5.388484 6.968951 8.867618 7.527578 5.133061 48 H 6.710689 8.105499 9.918302 8.070980 5.680779 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484651 5.966353 4.506582 0.000000 45 H 4.552392 7.169166 6.066647 1.778082 0.000000 46 H 3.522790 6.479784 6.126907 4.755444 4.377546 47 H 4.896039 6.910790 6.020255 4.915508 4.848516 48 H 3.518273 5.183747 4.622193 4.442342 4.752083 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939372718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000058 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1297 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000156 -0.000003073 -0.000001280 2 9 -0.000000831 -0.000001404 -0.000000173 3 9 0.000001213 0.000002876 0.000000802 4 8 0.000000632 0.000000464 0.000000417 5 7 -0.000001368 0.000000587 0.000000688 6 7 -0.000002057 0.000001291 0.000001132 7 7 -0.000002430 0.000001824 0.000001409 8 7 0.000000507 -0.000000936 -0.000000596 9 7 0.000001273 0.000001218 0.000000116 10 6 -0.000002986 0.000002589 0.000001973 11 6 -0.000002819 0.000001671 0.000001614 12 6 -0.000001897 -0.000000737 0.000000312 13 6 -0.000000291 0.000000558 -0.000000034 14 6 0.000000457 -0.000001226 -0.000000644 15 6 0.000001991 -0.000000740 -0.000000742 16 6 0.000000547 -0.000001558 -0.000000869 17 6 0.000000038 -0.000002493 -0.000000997 18 6 0.000000319 -0.000001586 -0.000000791 19 6 0.000001232 0.000000742 0.000000152 20 6 0.000000734 -0.000000967 -0.000000545 21 6 0.000000109 -0.000001423 -0.000000609 22 6 0.000000406 -0.000000955 -0.000000398 23 6 0.000000877 0.000000246 -0.000000378 24 6 0.000001519 0.000000648 0.000000085 25 6 0.000001085 0.000000255 -0.000000341 26 6 -0.000000219 0.000000368 0.000000269 27 6 0.000000793 0.000001511 0.000000110 28 6 0.000000211 0.000001893 0.000000992 29 6 0.000000134 0.000001185 0.000000360 30 6 -0.000000257 0.000000121 -0.000000056 31 6 -0.000000736 -0.000000287 0.000000344 32 1 -0.000002883 0.000002978 0.000001956 33 1 -0.000002637 0.000000808 0.000000914 34 1 0.000000522 0.000000675 0.000000036 35 1 0.000000092 -0.000001718 -0.000000816 36 1 0.000000135 -0.000003264 -0.000001416 37 1 -0.000000247 -0.000002312 -0.000000910 38 1 0.000000054 -0.000001349 -0.000000560 39 1 0.000001837 0.000001597 0.000000137 40 1 0.000001520 0.000000601 -0.000000194 41 1 0.000000871 0.000002052 0.000000575 42 1 0.000000093 0.000001507 0.000000650 43 1 -0.000000814 -0.000000461 0.000000046 44 1 -0.000001843 -0.000000825 0.000000029 45 1 -0.000001470 -0.000000516 0.000000140 46 1 0.000002223 -0.000000225 -0.000000759 47 1 0.000002246 -0.000001622 -0.000001335 48 1 0.000001957 -0.000000590 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000097 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.05D-11 DEPred=-4.79D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.19215381D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481048D-03 Quartic linear search produced a step of -0.44846. Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 -0.00000 0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 -0.00000 0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 -0.00000 0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.10287 0.00000 -0.00000 0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 0.00000 -0.00000 2.08368 A65 2.09475 0.00000 -0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A72 2.06799 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 -0.00000 0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 -0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 -0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 -0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 -0.00000 -0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 -0.00000 0.00000 -0.00000 -0.00000 1.23656 D6 -0.88328 -0.00000 0.00000 -0.00000 -0.00000 -0.88328 D7 -2.98145 -0.00000 0.00000 -0.00000 -0.00000 -2.98145 D8 0.00623 0.00000 -0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 0.00000 0.00001 0.00000 0.00001 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 -3.14037 -0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07917 0.00000 -0.00000 -0.00000 -0.00000 -3.07918 D13 0.07111 -0.00000 -0.00001 -0.00000 -0.00001 0.07110 D14 -1.57216 -0.00000 -0.00001 0.00000 -0.00001 -1.57216 D15 2.57284 -0.00000 -0.00001 0.00000 -0.00001 2.57283 D16 0.52019 -0.00000 -0.00001 0.00000 -0.00001 0.52018 D17 1.49266 -0.00000 -0.00000 0.00000 0.00000 1.49266 D18 -0.64553 0.00000 -0.00000 0.00000 0.00000 -0.64553 D19 -2.69818 0.00000 -0.00000 0.00000 0.00000 -2.69818 D20 -0.00318 -0.00000 -0.00000 0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D25 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.260611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947336 6.664798 2 9 0 -2.011673 10.803076 2.889779 3 9 0 2.350244 9.529776 -0.057542 4 8 0 1.107030 8.410673 4.442000 5 7 0 1.134235 11.170535 5.057576 6 7 0 2.182611 10.901214 5.861190 7 7 0 2.702067 12.555209 4.412914 8 7 0 -0.483034 7.355946 6.490640 9 7 0 3.712658 4.225183 12.039518 10 6 0 3.095541 11.755685 5.439664 11 6 0 1.462550 12.152706 4.199089 12 6 0 -0.086739 10.392885 5.137870 13 6 0 -0.045009 9.172784 4.182602 14 6 0 -1.330228 8.307880 4.366041 15 6 0 -1.303509 7.079298 3.446889 16 6 0 -1.463214 7.860763 5.798671 17 6 0 -2.194717 7.255868 8.035740 18 6 0 -0.875994 7.013143 7.769634 19 6 0 2.938078 4.698457 11.320613 20 6 0 0.107486 6.424506 8.696823 21 6 0 -0.142979 6.372153 10.074301 22 6 0 0.779612 5.804000 10.938438 23 6 0 1.975777 5.285906 10.427745 24 6 0 2.242412 5.340321 9.055408 25 6 0 1.310189 5.907563 8.199318 26 6 0 0.060977 9.664509 2.744027 27 6 0 1.175186 9.353312 1.965692 28 6 0 1.265677 9.842705 0.671712 29 6 0 0.286417 10.641212 0.103402 30 6 0 -0.830067 10.957718 0.870907 31 6 0 -0.920387 10.467526 2.162846 32 1 0 4.075892 11.808393 5.891462 33 1 0 0.775082 12.536836 3.457802 34 1 0 0.974041 7.975486 5.303713 35 1 0 -2.195511 8.928139 4.118697 36 1 0 -2.751238 7.051325 8.938281 37 1 0 -1.057069 6.792749 10.479322 38 1 0 0.584419 5.766601 12.004078 39 1 0 3.171412 4.937549 8.667990 40 1 0 1.505831 5.947209 7.134052 41 1 0 1.965555 8.736552 2.373461 42 1 0 0.399752 11.002900 -0.911417 43 1 0 -1.629387 11.578513 0.483768 44 1 0 -0.934962 11.038161 4.903609 45 1 0 -0.171366 10.052829 6.171527 46 1 0 -0.415545 6.478920 3.655484 47 1 0 -2.191344 6.465066 3.611113 48 1 0 -1.283050 7.385936 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828165 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455279 3.838112 5.507740 2.827811 0.000000 6 N 5.987420 5.141102 6.077855 3.061661 1.348118 7 N 7.641809 5.254451 5.409436 4.440965 2.188837 8 N 2.555513 5.213985 7.458666 2.799586 4.384099 9 N 9.343841 12.639397 13.279072 9.057037 10.180064 10 C 7.260250 5.787314 5.977408 4.017289 2.082093 11 C 6.584145 3.950446 5.078057 3.766724 1.345158 12 C 4.072530 2.987899 5.803115 2.416296 1.449815 13 C 4.022200 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723248 3.831238 5.624570 2.928054 5.027438 16 C 1.734138 4.173687 7.184936 2.957890 4.272067 17 C 1.716966 6.252768 9.556596 5.014985 5.939360 18 C 2.539539 6.282224 8.832142 4.118084 5.355388 19 C 8.188734 11.525857 12.375363 8.027989 9.185167 20 C 3.984525 7.575253 9.555709 4.800778 6.068206 21 C 4.696681 8.645371 10.901421 6.118897 7.058560 22 C 6.071701 9.877396 11.715796 7.007543 7.969316 23 C 6.755381 10.156764 11.317769 6.807939 8.010978 24 C 6.293534 9.271133 10.030405 5.656827 7.155565 25 C 4.977565 7.949340 9.076226 4.519322 6.131915 26 C 5.240800 2.369273 3.620454 2.355725 2.961842 27 C 6.417439 3.621024 2.346354 2.650530 3.586603 28 C 7.575737 4.072242 1.343883 4.036205 4.584344 29 C 7.801798 3.615427 2.349590 4.946933 5.053991 30 C 6.868863 2.344345 3.607688 4.795048 4.629468 31 C 5.549008 1.353488 4.062822 3.679077 3.618723 32 H 8.065530 6.861429 6.600045 4.739154 3.123391 33 H 6.732170 3.330853 4.886838 4.254886 2.134255 34 H 4.165835 4.768315 5.749158 0.974487 3.208518 35 H 2.834387 2.249317 6.202163 3.358433 4.122747 36 H 2.452842 7.155905 10.634504 6.078701 6.864741 37 H 4.417747 8.636848 11.407304 6.614398 7.304940 38 H 6.771128 10.732018 12.757833 8.028030 8.818089 39 H 7.120635 9.729156 9.894330 5.846645 7.485672 40 H 4.918514 7.346165 8.078790 3.670810 5.633203 41 H 6.582535 4.511700 2.585917 2.263209 3.717505 42 H 8.834256 4.505995 2.589134 5.989905 6.016349 43 H 7.291727 2.556625 4.508636 5.761144 5.359456 44 H 4.094900 2.295666 6.138470 3.359540 2.079135 45 H 3.531291 3.836596 6.740431 2.705963 2.048109 46 H 4.207387 4.672500 5.544716 2.582346 5.136043 47 H 3.481046 4.401243 6.593747 3.918550 5.940806 48 H 4.619208 3.528297 4.881607 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480044 6.441596 0.000000 9 N 9.224000 11.339124 7.628601 0.000000 10 C 1.319563 1.359513 5.767882 10.032317 0.000000 11 C 2.201658 1.320655 5.660867 11.374574 2.088853 12 C 2.435474 3.602588 3.348140 10.005434 3.474940 13 C 3.281374 4.363516 2.969816 10.016484 4.256129 14 C 4.615288 5.856740 2.477467 10.048949 5.712044 15 C 5.708671 6.852988 3.164512 10.350903 6.722454 16 C 4.747661 6.427107 1.301697 8.885678 6.006792 17 C 6.097394 8.073808 2.308074 7.753217 7.414499 18 C 5.302293 7.401660 1.381215 6.860056 6.610109 19 C 8.297604 10.464252 6.488058 1.157923 9.187755 20 C 5.691034 7.916391 2.466482 5.385898 6.925245 21 C 6.608409 8.853009 3.731770 4.830890 7.807067 22 C 7.329969 9.584212 4.877060 3.508247 8.427491 23 C 7.240711 9.463005 5.082481 2.596094 8.245779 24 C 6.413278 8.591778 4.250745 3.508571 7.413389 25 C 5.582518 7.775949 2.869328 4.832122 6.708480 26 C 3.968308 4.256370 4.434244 11.372211 4.565966 27 C 4.311125 4.309571 5.216735 11.585268 4.639788 28 C 5.375117 4.839161 6.565202 12.913995 5.453554 29 C 6.067559 5.298173 7.223700 13.977676 6.132611 30 C 5.829438 5.251073 6.683906 13.809463 6.076240 31 C 4.847105 4.747989 5.348179 12.569034 5.340840 32 H 2.099620 2.152030 6.400555 9.769116 1.080735 33 H 3.229964 2.150778 6.133726 12.302796 3.150000 34 H 3.214234 4.975285 1.978811 8.181434 4.336951 35 H 5.108547 6.101514 3.321217 10.943658 6.142898 36 H 6.973736 8.972749 3.350893 7.706277 8.279864 37 H 6.978693 9.172696 4.068942 5.637101 8.202015 38 H 8.164162 10.401702 5.836391 3.487564 9.233980 39 H 6.664919 8.738118 4.893308 3.488211 7.544191 40 H 5.159494 7.245774 2.520735 5.647925 6.255919 41 H 4.110611 4.391351 4.985261 10.809139 4.449003 42 H 7.004080 6.004900 8.298798 14.987980 6.940475 43 H 6.626215 5.929048 7.431467 14.701845 6.849615 44 H 3.264196 3.971170 4.035049 10.905881 4.128819 45 H 2.521364 4.196576 2.733523 9.136762 3.756065 46 H 5.583210 6.871280 2.968475 9.613190 6.584472 47 H 6.623725 7.853547 3.464631 10.531492 7.699702 48 H 6.029652 6.830778 4.169504 11.308957 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956854 2.518806 1.506662 2.483360 17 C 7.216268 4.762573 4.810663 3.914175 4.677925 18 C 6.680769 4.355658 4.268651 3.669757 4.344338 19 C 10.414371 8.933216 8.936980 8.922581 9.254999 20 C 7.407974 5.334032 5.287199 4.936577 5.475533 21 C 8.397061 6.366930 6.524205 6.143357 6.765314 22 C 9.283927 7.446813 7.594078 7.342837 7.879663 23 C 9.285069 7.636621 7.628447 7.536993 7.918480 24 C 8.402417 6.804443 6.607897 6.600025 6.859525 25 C 7.418009 5.607315 5.350909 5.237112 5.548870 26 C 3.205111 2.506559 1.523983 2.531169 3.006518 27 C 3.592665 3.568736 2.536958 3.623768 3.675461 28 C 4.221049 4.698754 3.806972 4.768906 4.683881 29 C 4.521345 5.054383 4.348103 5.121335 5.137509 30 C 4.214367 4.367900 3.843128 4.414495 4.679954 31 C 3.558723 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181550 6.618657 7.568238 33 H 1.081515 2.856902 3.537617 4.810540 5.839982 34 H 4.348333 2.645104 1.931030 2.509855 3.072163 35 H 4.877060 2.762448 2.165316 1.092984 2.159909 36 H 8.138799 5.719153 5.868624 4.950110 5.679093 37 H 8.632435 6.514110 6.807166 6.304161 7.042582 38 H 10.122811 8.306489 8.554165 8.274272 8.860752 39 H 8.657353 7.268974 6.957102 7.080301 7.202215 40 H 6.864698 5.126896 4.639019 4.612797 4.771708 41 H 3.905898 3.820642 2.739645 3.875089 3.819099 42 H 5.344986 6.099399 5.431038 6.173129 6.106602 43 H 4.867585 5.044417 4.688193 5.085132 5.397148 44 H 2.736169 1.091211 2.188949 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001216 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788071 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236339 5.758851 10.319748 6.777577 27 C 4.886776 7.252654 6.585549 10.596698 7.417951 28 C 6.136827 8.537854 7.935594 11.944007 8.799312 29 C 6.574816 8.974328 8.560677 12.968172 9.573897 30 C 5.854474 8.179291 7.946962 12.750437 9.092523 31 C 4.506562 6.813923 6.585651 11.490632 7.752122 32 H 6.802506 8.040146 7.144447 9.017844 7.252898 33 H 5.688172 7.593803 7.199245 11.311169 8.077970 34 H 2.489650 4.245332 3.229473 7.127373 3.830098 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734925 2.724660 4.588577 2.160809 38 H 6.861879 5.068453 4.649429 2.673531 3.405619 39 H 6.185299 5.879598 4.636445 2.673579 3.405806 40 H 3.776263 4.027367 2.685753 4.597609 2.150682 41 H 4.924990 7.180646 6.337445 9.864256 6.984474 42 H 7.639958 10.041073 9.638793 13.993273 10.647318 43 H 6.488256 8.719927 8.630992 13.624761 9.850623 44 H 3.343059 5.069810 4.941492 9.816834 6.063083 45 H 2.571584 3.923293 3.505728 8.053014 4.429402 46 H 2.756874 4.791215 4.174163 8.554008 5.068690 47 H 2.695099 4.494742 4.395888 9.426997 5.581282 48 H 3.437675 5.711749 5.399205 10.229404 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038290 9.086712 9.048654 7.955550 6.740576 27 C 8.739245 9.657342 9.422902 8.216272 7.123868 28 C 10.121152 11.043236 10.791146 9.566181 8.494243 29 C 10.854864 11.876021 11.752672 10.586018 9.433949 30 C 10.305434 11.423969 11.461910 10.391407 9.153708 31 C 8.942459 10.082138 10.175732 9.154176 7.887188 32 H 8.052808 8.508241 8.217736 7.430220 6.913401 33 H 9.089786 10.064344 10.129055 9.234505 8.167960 34 H 5.155280 6.041794 5.873075 4.756897 3.574049 35 H 6.798173 8.069725 8.394616 7.545774 6.169706 36 H 2.924864 4.245392 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130452 8.762337 7.500630 6.509477 42 H 11.934169 12.945730 12.796268 11.610246 10.478399 43 H 11.013351 12.183940 12.307590 11.286224 10.016510 44 H 7.009631 8.170396 8.489813 7.732950 6.498110 45 H 5.364683 6.456032 6.741600 6.029164 4.846666 46 H 6.425489 7.411164 7.280469 6.125383 4.893979 47 H 6.780651 7.934311 8.076001 7.110808 5.798549 48 H 7.825733 8.926586 8.916017 7.805444 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463806 6.245560 7.015986 7.070930 33 H 3.044616 3.538545 3.906574 3.883836 3.429599 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287391 8.326641 9.605392 10.008483 9.166970 37 H 8.326572 9.166315 10.530270 11.147885 10.474738 38 H 10.060626 10.676267 12.062389 12.863776 12.365111 39 H 8.192208 8.270712 9.572504 10.686774 10.632439 40 H 5.931125 6.198614 7.549464 8.541117 8.353958 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417499 46 H 3.347507 3.694313 4.800463 5.516766 5.290116 47 H 4.007646 4.731057 5.656811 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281182 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434431 4.965692 4.924722 0.000000 35 H 2.796607 7.125240 4.720583 3.515376 0.000000 36 H 7.805701 8.861292 8.518299 5.286006 5.201889 37 H 9.093209 8.517771 9.254894 5.684294 6.805401 38 H 11.009677 9.276729 10.904644 7.065823 8.938823 39 H 9.467860 7.465634 9.520379 5.037445 8.088555 40 H 7.143718 6.519411 7.581029 2.783316 5.628343 41 H 3.371838 5.125042 4.127370 3.185702 4.516306 42 H 3.388287 7.774444 4.645849 6.937067 6.028439 43 H 2.134542 7.864235 3.942681 6.556791 4.534059 44 H 2.799575 5.165052 2.694557 3.631027 2.580168 45 H 4.099090 4.604307 3.798732 2.525948 3.094543 46 H 4.288568 7.319555 6.176975 2.624371 3.062927 47 H 4.442128 8.545723 6.759408 3.894346 2.514834 48 H 3.111810 7.776609 5.647065 3.725726 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866769 10.172361 7.450343 5.536697 42 H 11.070693 12.230970 13.937824 11.672002 9.566243 43 H 9.655711 11.096944 13.091859 11.581517 9.261072 44 H 5.955863 7.009066 8.972988 8.261376 6.070432 45 H 4.829046 5.474457 7.277472 6.600952 4.538233 46 H 5.804400 6.861108 8.438385 6.353526 4.009345 47 H 5.388498 6.968949 8.867614 7.527580 5.133068 48 H 6.710696 8.105499 9.918298 8.070973 5.680774 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522800 6.479791 6.126911 4.755449 4.377548 47 H 4.896043 6.910789 6.020251 4.915511 4.848513 48 H 3.518271 5.183748 4.622194 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937559180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000023 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2039 996. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000126 -0.000003021 -0.000001246 2 9 -0.000000989 -0.000001323 -0.000000241 3 9 0.000001015 0.000002906 0.000000931 4 8 0.000000413 0.000000864 0.000000229 5 7 -0.000002066 0.000000837 0.000000934 6 7 -0.000001944 0.000001226 0.000001074 7 7 -0.000003015 0.000002126 0.000001754 8 7 0.000000680 -0.000000880 -0.000000584 9 7 0.000001306 0.000001255 0.000000175 10 6 -0.000002693 0.000002332 0.000001690 11 6 -0.000002399 0.000001280 0.000001138 12 6 -0.000001480 -0.000000284 0.000000308 13 6 -0.000000033 -0.000000035 0.000000021 14 6 0.000000507 -0.000001148 -0.000000592 15 6 0.000001892 -0.000000853 -0.000000877 16 6 0.000000361 -0.000001441 -0.000000790 17 6 0.000000127 -0.000002697 -0.000001183 18 6 0.000000376 -0.000001478 -0.000000666 19 6 0.000000993 0.000000834 -0.000000143 20 6 0.000000625 -0.000000952 -0.000000545 21 6 0.000000219 -0.000001432 -0.000000613 22 6 0.000000522 -0.000000951 -0.000000526 23 6 0.000000990 0.000000185 -0.000000165 24 6 0.000001381 0.000000694 0.000000075 25 6 0.000001209 0.000000112 -0.000000263 26 6 -0.000000023 0.000000410 0.000000250 27 6 0.000000554 0.000001469 0.000000410 28 6 0.000000533 0.000001871 0.000000583 29 6 0.000000077 0.000001185 0.000000516 30 6 -0.000000408 0.000000103 0.000000135 31 6 -0.000000516 -0.000000211 -0.000000007 32 1 -0.000002826 0.000002924 0.000001999 33 1 -0.000002616 0.000000806 0.000001100 34 1 0.000000499 0.000000552 0.000000102 35 1 0.000000122 -0.000001739 -0.000000769 36 1 0.000000036 -0.000003333 -0.000001396 37 1 -0.000000292 -0.000002261 -0.000000876 38 1 0.000000043 -0.000001272 -0.000000577 39 1 0.000001797 0.000001578 0.000000126 40 1 0.000001514 0.000000565 -0.000000238 41 1 0.000000869 0.000002024 0.000000598 42 1 0.000000127 0.000001518 0.000000602 43 1 -0.000000792 -0.000000453 0.000000047 44 1 -0.000001870 -0.000000886 0.000000136 45 1 -0.000001465 -0.000000582 0.000000212 46 1 0.000002267 -0.000000196 -0.000000727 47 1 0.000002290 -0.000001632 -0.000001316 48 1 0.000001952 -0.000000598 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000042 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.00D-11 DEPred=-2.26D-11 R= 4.43D-01 Trust test= 4.43D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.04544098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.235658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963080 7.947304 6.664786 2 9 0 -2.011665 10.803088 2.889790 3 9 0 2.350241 9.529777 -0.057541 4 8 0 1.107028 8.410662 4.441996 5 7 0 1.134240 11.170528 5.057579 6 7 0 2.182628 10.901196 5.861172 7 7 0 2.702063 12.555208 4.412909 8 7 0 -0.483037 7.355945 6.490639 9 7 0 3.712666 4.225223 12.039531 10 6 0 3.095553 11.755671 5.439642 11 6 0 1.462543 12.152708 4.199098 12 6 0 -0.086731 10.392876 5.137879 13 6 0 -0.045007 9.172778 4.182604 14 6 0 -1.330230 8.307880 4.366039 15 6 0 -1.303517 7.079302 3.446881 16 6 0 -1.463218 7.860756 5.798667 17 6 0 -2.194728 7.255835 8.035727 18 6 0 -0.876000 7.013130 7.769628 19 6 0 2.938083 4.698486 11.320622 20 6 0 0.107482 6.424502 8.696820 21 6 0 -0.142980 6.372164 10.074300 22 6 0 0.779615 5.804021 10.938441 23 6 0 1.975779 5.285923 10.427750 24 6 0 2.242409 5.340323 9.055411 25 6 0 1.310184 5.907554 8.199317 26 6 0 0.060979 9.664510 2.744032 27 6 0 1.175185 9.353311 1.965694 28 6 0 1.265678 9.842708 0.671716 29 6 0 0.286422 10.641224 0.103410 30 6 0 -0.830060 10.957733 0.870917 31 6 0 -0.920382 10.467536 2.162854 32 1 0 4.075911 11.808373 5.891426 33 1 0 0.775064 12.536848 3.457827 34 1 0 0.974040 7.975475 5.303710 35 1 0 -2.195511 8.928143 4.118699 36 1 0 -2.751252 7.051278 8.938263 37 1 0 -1.057069 6.792765 10.479318 38 1 0 0.584425 5.766635 12.004081 39 1 0 3.171409 4.937548 8.667995 40 1 0 1.505824 5.947189 7.134051 41 1 0 1.965550 8.736544 2.373459 42 1 0 0.399757 11.002916 -0.911408 43 1 0 -1.629377 11.578534 0.483783 44 1 0 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6.252774 9.556597 5.014989 5.939378 18 C 2.539539 6.282224 8.832141 4.118085 5.355393 19 C 8.188733 11.525845 12.375359 8.027982 9.185145 20 C 3.984525 7.575249 9.555707 4.800776 6.068202 21 C 4.696681 8.645360 10.901416 6.118892 7.058546 22 C 6.071701 9.877383 11.715790 7.007536 7.969297 23 C 6.755381 10.156754 11.317767 6.807934 8.010961 24 C 6.293533 9.271129 10.030406 5.656825 7.155557 25 C 4.977564 7.949341 9.076229 4.519323 6.131914 26 C 5.240805 2.369274 3.620454 2.355724 2.961837 27 C 6.417441 3.621025 2.346354 2.650529 3.586601 28 C 7.575739 4.072242 1.343883 4.036204 4.584340 29 C 7.801802 3.615427 2.349590 4.946931 5.053983 30 C 6.868869 2.344344 3.607688 4.795048 4.629459 31 C 5.549015 1.353488 4.062822 3.679077 3.618715 32 H 8.065564 6.861413 6.600010 4.739150 3.123391 33 H 6.732178 3.330833 4.886868 4.254903 2.134255 34 H 4.165841 4.768316 5.749156 0.974487 3.208522 35 H 2.834389 2.249319 6.202161 3.358433 4.122744 36 H 2.452842 7.155913 10.634504 6.078706 6.864764 37 H 4.417748 8.636833 11.407296 6.614390 7.304923 38 H 6.771128 10.732001 12.757824 8.028021 8.818064 39 H 7.120634 9.729156 9.894335 5.846645 7.485667 40 H 4.918513 7.346172 8.078798 3.670817 5.633212 41 H 6.582536 4.511701 2.585917 2.263207 3.717506 42 H 8.834259 4.505995 2.589134 5.989904 6.016341 43 H 7.291734 2.556625 4.508636 5.761144 5.359445 44 H 4.094912 2.295669 6.138478 3.359540 2.079134 45 H 3.531319 3.836602 6.740429 2.705959 2.048109 46 H 4.207377 4.672500 5.544708 2.582344 5.136043 47 H 3.481027 4.401247 6.593744 3.918549 5.940807 48 H 4.619197 3.528298 4.881605 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480045 6.441596 0.000000 9 N 9.223976 11.339106 7.628600 0.000000 10 C 1.319563 1.359513 5.767884 10.032298 0.000000 11 C 2.201658 1.320655 5.660864 11.374553 2.088853 12 C 2.435475 3.602587 3.348129 10.005407 3.474939 13 C 3.281368 4.363515 2.969811 10.016472 4.256124 14 C 4.615288 5.856738 2.477467 10.048948 5.712043 15 C 5.708668 6.852987 3.164519 10.350918 6.722450 16 C 4.747671 6.427113 1.301697 8.885677 6.006801 17 C 6.097425 8.073830 2.308074 7.753216 7.414529 18 C 5.302307 7.401670 1.381215 6.860055 6.610125 19 C 8.297584 10.464239 6.488057 1.157923 9.187740 20 C 5.691038 7.916395 2.466482 5.385898 6.925254 21 C 6.608406 8.853003 3.731768 4.830890 7.807067 22 C 7.329958 9.584201 4.877058 3.508247 8.427484 23 C 7.240698 9.462997 5.082480 2.596093 8.245772 24 C 6.413271 8.591780 4.250747 3.508571 7.413389 25 C 5.582521 7.775958 2.869331 4.832121 6.708488 26 C 3.968293 4.256361 4.434241 11.372201 4.565950 27 C 4.311107 4.309566 5.216732 11.585261 4.639769 28 C 5.375096 4.839151 6.565201 12.913989 5.453530 29 C 6.067537 5.298154 7.223698 13.977667 6.132583 30 C 5.829420 5.251050 6.683904 13.809452 6.076215 31 C 4.847091 4.747971 5.348176 12.569023 5.340820 32 H 2.099620 2.152030 6.400560 9.769099 1.080735 33 H 3.229964 2.150778 6.133721 12.302775 3.150000 34 H 3.214233 4.975294 1.978810 8.181426 4.336955 35 H 5.108547 6.101507 3.321215 10.943655 6.142894 36 H 6.973775 8.972777 3.350893 7.706276 8.279903 37 H 6.978690 9.172685 4.068937 5.637101 8.202014 38 H 8.164147 10.401683 5.836388 3.487564 9.233968 39 H 6.664911 8.738123 4.893311 3.488211 7.544191 40 H 5.159502 7.245793 2.520742 5.647924 6.255935 41 H 4.110594 4.391356 4.985259 10.809134 4.448990 42 H 7.004057 6.004879 8.298796 14.987971 6.940446 43 H 6.626197 5.929021 7.431465 14.701833 6.849590 44 H 3.264198 3.971168 4.035032 10.905848 4.128820 45 H 2.521368 4.196577 2.733509 9.136727 3.756069 46 H 5.583205 6.871281 2.968485 9.613211 6.584468 47 H 6.623724 7.853546 3.464638 10.531511 7.699699 48 H 6.029646 6.830775 4.169510 11.308973 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956855 2.518806 1.506662 2.483360 17 C 7.216282 4.762583 4.810668 3.914175 4.677919 18 C 6.680773 4.355655 4.268649 3.669757 4.344340 19 C 10.414353 8.933190 8.936969 8.922581 9.255013 20 C 7.407972 5.334021 5.287194 4.936577 5.475541 21 C 8.397047 6.366910 6.524195 6.143354 6.765321 22 C 9.283909 7.446789 7.594067 7.342834 7.879673 23 C 9.285055 7.636599 7.628438 7.536992 7.918492 24 C 8.402414 6.804429 6.607892 6.600027 6.859538 25 C 7.418013 5.607307 5.350908 5.237115 5.548881 26 C 3.205110 2.506559 1.523983 2.531169 3.006518 27 C 3.592672 3.568737 2.536957 3.623767 3.675458 28 C 4.221052 4.698756 3.806972 4.768905 4.683878 29 C 4.521339 5.054384 4.348103 5.121334 5.137508 30 C 4.214354 4.367901 3.843129 4.414495 4.679954 31 C 3.558711 3.090521 2.553834 3.112252 3.643576 32 H 3.132448 4.460835 5.181543 6.618656 7.568233 33 H 1.081515 2.856901 3.537624 4.810539 5.839985 34 H 4.348343 2.645102 1.931029 2.509857 3.072166 35 H 4.877052 2.762448 2.165316 1.092984 2.159909 36 H 8.138818 5.719167 5.868630 4.950110 5.679085 37 H 8.632416 6.514087 6.807153 6.304155 7.042586 38 H 10.122786 8.306461 8.554151 8.274268 8.860762 39 H 8.657355 7.268962 6.957100 7.080305 7.202229 40 H 6.864713 5.126896 4.639024 4.612803 4.771719 41 H 3.905912 3.820643 2.739644 3.875087 3.819095 42 H 5.344979 6.099401 5.431038 6.173129 6.106600 43 H 4.867567 5.044418 4.688194 5.085133 5.397149 44 H 2.736166 1.091211 2.188950 2.810627 4.234435 45 H 3.312051 1.091443 2.178593 2.765430 4.188950 46 H 6.001219 4.198178 2.769845 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169656 1.092017 48 H 5.788071 4.239797 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715927 3.024289 2.501933 3.721218 1.401042 22 C 5.973084 4.402298 3.774173 2.455047 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939345 3.765103 2.455014 2.421146 25 C 4.155704 3.758860 2.487234 3.722156 1.400442 26 C 3.861024 6.236342 5.758851 10.319739 6.777574 27 C 4.886776 7.252656 6.585549 10.596692 7.417949 28 C 6.136826 8.537855 7.935594 11.944001 8.799310 29 C 6.574815 8.974330 8.560676 12.968164 9.573895 30 C 5.854475 8.179294 7.946962 12.750427 9.092520 31 C 4.506563 6.813928 6.585651 11.490622 7.752118 32 H 6.802517 8.040182 7.144467 9.017833 7.252912 33 H 5.688171 7.593809 7.199243 11.311150 8.077964 34 H 2.489653 4.245337 3.229474 7.127366 3.830096 35 H 2.120816 4.259075 4.328702 9.803646 5.703612 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818097 2.734930 2.724659 4.588576 2.160808 38 H 6.861876 5.068456 4.649428 2.673530 3.405618 39 H 6.185302 5.879595 4.636445 2.673578 3.405806 40 H 3.776268 4.027363 2.685753 4.597608 2.150682 41 H 4.924988 7.180647 6.337444 9.864251 6.984472 42 H 7.639958 10.041075 9.638792 13.993265 10.647316 43 H 6.488257 8.719931 8.630992 13.624750 9.850620 44 H 3.343053 5.069812 4.941481 9.816803 6.063065 45 H 2.571588 3.923309 3.505724 8.052981 4.429386 46 H 2.756876 4.791211 4.174169 8.554027 5.068702 47 H 2.695097 4.494731 4.395889 9.427014 5.581289 48 H 3.437675 5.711744 5.399208 10.229418 6.521056 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038282 9.086702 9.048647 7.955548 6.740577 27 C 8.739238 9.657335 9.422897 8.216272 7.123870 28 C 10.121145 11.043228 10.791141 9.566181 8.494245 29 C 10.854856 11.876012 11.752666 10.586017 9.433951 30 C 10.305424 11.423958 11.461902 10.391405 9.153709 31 C 8.942449 10.082126 10.175724 9.154174 7.887189 32 H 8.052816 8.508241 8.217733 7.430222 6.913412 33 H 9.089766 10.064321 10.129041 9.234503 8.167964 34 H 5.155275 6.041788 5.873070 4.756895 3.574049 35 H 6.798168 8.069720 8.394614 7.545775 6.169708 36 H 2.924869 4.245395 5.261166 5.279938 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130446 8.762334 7.500630 6.509479 42 H 11.934161 12.945721 12.796263 11.610246 10.478401 43 H 11.013341 12.183928 12.307582 11.286222 10.016511 44 H 7.009602 8.170364 8.489785 7.732931 6.498097 45 H 5.364658 6.456002 6.741571 6.029142 4.846650 46 H 6.425501 7.411179 7.280487 6.125401 4.893994 47 H 6.780660 7.934324 8.076015 7.110821 5.798559 48 H 7.825740 8.926595 8.916030 7.805458 6.523618 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533706 5.463781 6.245527 7.015952 7.070901 33 H 3.044626 3.538569 3.906598 3.883848 3.429596 34 H 3.199762 3.616800 5.002698 5.884059 5.638997 35 H 2.742935 4.022162 4.969703 5.021671 4.065929 36 H 7.287395 8.326643 9.605395 10.008486 9.166975 37 H 8.326560 9.166305 10.530259 11.147873 10.474724 38 H 10.060613 10.676256 12.062379 12.863763 12.365096 39 H 8.192209 8.270714 9.572507 10.686776 10.632441 40 H 5.931132 6.198621 7.549471 8.541125 8.353966 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746385 3.990343 4.917413 4.969044 4.034875 45 H 3.457243 4.471192 5.688339 6.113748 5.417501 46 H 3.347503 3.694307 4.800457 5.516762 5.290113 47 H 4.007646 4.731055 5.656810 5.990287 5.435601 48 H 2.667873 3.178207 3.938815 4.281182 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376756 0.000000 33 H 2.972128 4.165173 0.000000 34 H 4.434431 4.965694 4.924734 0.000000 35 H 2.796607 7.125237 4.720574 3.515377 0.000000 36 H 7.805707 8.861339 8.518308 5.286011 5.201891 37 H 9.093195 8.517779 9.254866 5.684287 6.805392 38 H 11.009662 9.276725 10.904614 7.065815 8.938815 39 H 9.467860 7.465634 9.520383 5.037444 8.088558 40 H 7.143725 6.519428 7.581045 2.783323 5.628349 41 H 3.371838 5.125021 4.127399 3.185701 4.516304 42 H 3.388287 7.774407 4.645860 6.937066 6.028439 43 H 2.134542 7.864206 3.942669 6.556791 4.534059 44 H 2.799580 5.165054 2.694550 3.631023 2.580163 45 H 4.099092 4.604311 3.798729 2.525940 3.094549 46 H 4.288566 7.319549 6.176982 2.624373 3.062927 47 H 4.442131 8.545720 6.759409 3.894348 2.514836 48 H 3.111811 7.776599 5.647071 3.725731 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304764 0.000000 38 H 4.709171 2.464213 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866761 10.172352 7.450346 5.536704 42 H 11.070696 12.230958 13.937811 11.672005 9.566251 43 H 9.655718 11.096929 13.091843 11.581518 9.261080 44 H 5.955869 7.009034 8.972951 8.261360 6.070429 45 H 4.829067 5.474432 7.277439 6.600932 4.538227 46 H 5.804394 6.861118 8.438401 6.353545 4.009359 47 H 5.388483 6.968956 8.867627 7.527595 5.133076 48 H 6.710688 8.105502 9.918307 8.070990 5.680788 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484651 5.966350 4.506579 0.000000 45 H 4.552394 7.169165 6.066645 1.778082 0.000000 46 H 3.522792 6.479786 6.126909 4.755445 4.377547 47 H 4.896039 6.910789 6.020254 4.915508 4.848516 48 H 3.518271 5.183747 4.622194 4.442341 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940727646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000034 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000087 -0.000003004 -0.000001281 2 9 -0.000000880 -0.000001379 -0.000000225 3 9 0.000001150 0.000002895 0.000000830 4 8 0.000000479 0.000000637 0.000000378 5 7 -0.000001612 0.000000687 0.000000806 6 7 -0.000002133 0.000001333 0.000001060 7 7 -0.000002654 0.000002024 0.000001511 8 7 0.000000565 -0.000000924 -0.000000530 9 7 0.000001260 0.000001215 0.000000121 10 6 -0.000002843 0.000002433 0.000001933 11 6 -0.000002702 0.000001382 0.000001420 12 6 -0.000001657 -0.000000511 0.000000319 13 6 -0.000000155 0.000000363 -0.000000081 14 6 0.000000483 -0.000001220 -0.000000638 15 6 0.000001948 -0.000000784 -0.000000803 16 6 0.000000473 -0.000001603 -0.000000772 17 6 0.000000112 -0.000002525 -0.000001078 18 6 0.000000420 -0.000001586 -0.000000840 19 6 0.000001317 0.000000693 0.000000188 20 6 0.000000706 -0.000000943 -0.000000539 21 6 0.000000133 -0.000001428 -0.000000672 22 6 0.000000322 -0.000000894 -0.000000411 23 6 0.000000865 0.000000242 -0.000000313 24 6 0.000001462 0.000000695 -0.000000096 25 6 0.000001105 0.000000243 -0.000000326 26 6 -0.000000129 0.000000417 0.000000169 27 6 0.000000591 0.000001537 0.000000318 28 6 0.000000392 0.000001838 0.000000869 29 6 0.000000093 0.000001205 0.000000387 30 6 -0.000000372 0.000000118 0.000000061 31 6 -0.000000541 -0.000000358 0.000000265 32 1 -0.000002833 0.000002976 0.000001992 33 1 -0.000002603 0.000000792 0.000000987 34 1 0.000000531 0.000000628 0.000000059 35 1 0.000000111 -0.000001743 -0.000000796 36 1 0.000000087 -0.000003289 -0.000001359 37 1 -0.000000269 -0.000002304 -0.000000902 38 1 0.000000049 -0.000001345 -0.000000543 39 1 0.000001850 0.000001582 0.000000136 40 1 0.000001511 0.000000592 -0.000000173 41 1 0.000000855 0.000002064 0.000000576 42 1 0.000000110 0.000001520 0.000000599 43 1 -0.000000823 -0.000000452 0.000000032 44 1 -0.000001841 -0.000000866 0.000000086 45 1 -0.000001465 -0.000000521 0.000000143 46 1 0.000002231 -0.000000207 -0.000000745 47 1 0.000002260 -0.000001631 -0.000001329 48 1 0.000001956 -0.000000596 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000068 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -9.09D-12 DEPred=-1.24D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.01416106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 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0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 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0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.729101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947335 6.664798 2 9 0 -2.011674 10.803072 2.889779 3 9 0 2.350242 9.529779 -0.057544 4 8 0 1.107030 8.410672 4.441998 5 7 0 1.134237 11.170533 5.057575 6 7 0 2.182610 10.901212 5.861193 7 7 0 2.702071 12.555208 4.412919 8 7 0 -0.483034 7.355947 6.490641 9 7 0 3.712657 4.225179 12.039518 10 6 0 3.095540 11.755685 5.439671 11 6 0 1.462555 12.152705 4.199090 12 6 0 -0.086739 10.392886 5.137868 13 6 0 -0.045009 9.172783 4.182601 14 6 0 -1.330228 8.307880 4.366040 15 6 0 -1.303510 7.079298 3.446888 16 6 0 -1.463214 7.860763 5.798671 17 6 0 -2.194716 7.255869 8.035740 18 6 0 -0.875993 7.013145 7.769634 19 6 0 2.938078 4.698455 11.320613 20 6 0 0.107487 6.424508 8.696823 21 6 0 -0.142979 6.372153 10.074302 22 6 0 0.779612 5.803999 10.938439 23 6 0 1.975777 5.285906 10.427745 24 6 0 2.242413 5.340323 9.055408 25 6 0 1.310190 5.907565 8.199318 26 6 0 0.060977 9.664508 2.744026 27 6 0 1.175186 9.353313 1.965691 28 6 0 1.265675 9.842706 0.671711 29 6 0 0.286415 10.641212 0.103400 30 6 0 -0.830070 10.957716 0.870905 31 6 0 -0.920389 10.467525 2.162845 32 1 0 4.075889 11.808394 5.891473 33 1 0 0.775090 12.536834 3.457799 34 1 0 0.974042 7.975488 5.303714 35 1 0 -2.195511 8.928138 4.118698 36 1 0 -2.751236 7.051327 8.938282 37 1 0 -1.057069 6.792748 10.479322 38 1 0 0.584418 5.766598 12.004078 39 1 0 3.171413 4.937552 8.667990 40 1 0 1.505833 5.947213 7.134053 41 1 0 1.965555 8.736554 2.373459 42 1 0 0.399748 11.002900 -0.911419 43 1 0 -1.629391 11.578510 0.483768 44 1 0 -0.934960 11.038163 4.903603 45 1 0 -0.171369 10.052831 6.171525 46 1 0 -0.415547 6.478918 3.655483 47 1 0 -2.191346 6.465067 3.611111 48 1 0 -1.283050 7.385936 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828163 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660603 4.226024 4.800402 0.000000 5 N 5.455280 3.838115 5.507739 2.827810 0.000000 6 N 5.987418 5.141104 6.077859 3.061662 1.348118 7 N 7.641809 5.254458 5.409441 4.440966 2.188837 8 N 2.555512 5.213984 7.458668 2.799586 4.384098 9 N 9.343841 12.639398 13.279076 9.057039 10.180065 10 C 7.260248 5.787319 5.977416 4.017292 2.082093 11 C 6.584147 3.950452 5.078057 3.766724 1.345158 12 C 4.072531 2.987898 5.803114 2.416296 1.449815 13 C 4.022201 2.863041 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723247 3.831236 5.624572 2.928054 5.027438 16 C 1.734138 4.173685 7.184937 2.957890 4.272066 17 C 1.716966 6.252765 9.556598 5.014985 5.939359 18 C 2.539539 6.282222 8.832144 4.118085 5.355387 19 C 8.188734 11.525857 12.375367 8.027991 9.185167 20 C 3.984525 7.575252 9.555711 4.800778 6.068204 21 C 4.696681 8.645371 10.901424 6.118899 7.058561 22 C 6.071701 9.877396 11.715799 7.007545 7.969317 23 C 6.755381 10.156763 11.317773 6.807940 8.010978 24 C 6.293534 9.271132 10.030407 5.656827 7.155563 25 C 4.977565 7.949339 9.076228 4.519322 6.131912 26 C 5.240800 2.369273 3.620454 2.355725 2.961842 27 C 6.417440 3.621024 2.346354 2.650531 3.586602 28 C 7.575737 4.072241 1.343883 4.036206 4.584344 29 C 7.801798 3.615427 2.349590 4.946933 5.053992 30 C 6.868862 2.344345 3.607688 4.795049 4.629470 31 C 5.549007 1.353487 4.062822 3.679077 3.618725 32 H 8.065527 6.861434 6.600057 4.739158 3.123391 33 H 6.732174 3.330860 4.886832 4.254885 2.134255 34 H 4.165835 4.768314 5.749159 0.974487 3.208514 35 H 2.834386 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155903 10.634505 6.078701 6.864740 37 H 4.417748 8.636848 11.407307 6.614399 7.304941 38 H 6.771129 10.732019 12.757836 8.028032 8.818090 39 H 7.120635 9.729155 9.894333 5.846644 7.485669 40 H 4.918513 7.346162 8.078792 3.670808 5.633198 41 H 6.582537 4.511700 2.585917 2.263210 3.717503 42 H 8.834256 4.505995 2.589134 5.989906 6.016350 43 H 7.291726 2.556625 4.508636 5.761144 5.359459 44 H 4.094905 2.295664 6.138465 3.359540 2.079135 45 H 3.531291 3.836593 6.740431 2.705966 2.048109 46 H 4.207385 4.672498 5.544719 2.582347 5.136044 47 H 3.481045 4.401238 6.593749 3.918550 5.940806 48 H 4.619208 3.528294 4.881608 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480041 6.441594 0.000000 9 N 9.223999 11.339121 7.628602 0.000000 10 C 1.319563 1.359513 5.767879 10.032314 0.000000 11 C 2.201658 1.320655 5.660866 11.374574 2.088853 12 C 2.435475 3.602589 3.348140 10.005438 3.474940 13 C 3.281375 4.363518 2.969816 10.016486 4.256132 14 C 4.615288 5.856742 2.477467 10.048950 5.712046 15 C 5.708671 6.852991 3.164513 10.350904 6.722457 16 C 4.747659 6.427108 1.301697 8.885678 6.006791 17 C 6.097390 8.073806 2.308074 7.753217 7.414494 18 C 5.302288 7.401658 1.381215 6.860056 6.610105 19 C 8.297602 10.464249 6.488058 1.157923 9.187751 20 C 5.691029 7.916387 2.466482 5.385899 6.925240 21 C 6.608406 8.853007 3.731771 4.830890 7.807062 22 C 7.329967 9.584210 4.877061 3.508247 8.427487 23 C 7.240708 9.463001 5.082481 2.596094 8.245774 24 C 6.413274 8.591773 4.250745 3.508571 7.413383 25 C 5.582513 7.775944 2.869327 4.832122 6.708474 26 C 3.968311 4.256376 4.434244 11.372213 4.565972 27 C 4.311129 4.309575 5.216736 11.585271 4.639795 28 C 5.375121 4.839168 6.565204 12.913999 5.453562 29 C 6.067564 5.298182 7.223701 13.977679 6.132620 30 C 5.829442 5.251082 6.683906 13.809465 6.076248 31 C 4.847109 4.747997 5.348179 12.569036 5.340846 32 H 2.099620 2.152029 6.400552 9.769111 1.080735 33 H 3.229965 2.150778 6.133726 12.302796 3.150000 34 H 3.214230 4.975282 1.978812 8.181435 4.336949 35 H 5.108547 6.101517 3.321217 10.943659 6.142900 36 H 6.973732 8.972746 3.350893 7.706276 8.279859 37 H 6.978690 9.172694 4.068942 5.637101 8.202011 38 H 8.164160 10.401700 5.836392 3.487564 9.233977 39 H 6.664914 8.738112 4.893308 3.488212 7.544186 40 H 5.159487 7.245768 2.520734 5.647925 6.255913 41 H 4.110614 4.391353 4.985263 10.809143 4.449009 42 H 7.004085 6.004909 8.298799 14.987983 6.940485 43 H 6.626219 5.929058 7.431467 14.701847 6.849624 44 H 3.264195 3.971169 4.035051 10.905887 4.128818 45 H 2.521363 4.196575 2.733524 9.136767 3.756064 46 H 5.583212 6.871284 2.968476 9.613191 6.584476 47 H 6.623726 7.853550 3.464634 10.531495 7.699704 48 H 6.029652 6.830781 4.169504 11.308957 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339604 1.550137 0.000000 14 C 4.755017 2.547397 1.559967 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216267 4.762573 4.810664 3.914175 4.677926 18 C 6.680769 4.355659 4.268651 3.669758 4.344339 19 C 10.414370 8.933219 8.936982 8.922582 9.255000 20 C 7.407973 5.334033 5.287200 4.936578 5.475535 21 C 8.397061 6.366933 6.524206 6.143358 6.765315 22 C 9.283927 7.446816 7.594080 7.342838 7.879664 23 C 9.285067 7.636624 7.628448 7.536993 7.918481 24 C 8.402414 6.804444 6.607897 6.600025 6.859526 25 C 7.418006 5.607316 5.350910 5.237112 5.548872 26 C 3.205115 2.506558 1.523983 2.531170 3.006518 27 C 3.592666 3.568735 2.536958 3.623769 3.675462 28 C 4.221050 4.698753 3.806972 4.768907 4.683882 29 C 4.521349 5.054381 4.348103 5.121335 5.137509 30 C 4.214373 4.367899 3.843128 4.414494 4.679953 31 C 3.558729 3.090519 2.553832 3.112250 3.643574 32 H 3.132447 4.460836 5.181553 6.618659 7.568241 33 H 1.081515 2.856903 3.537617 4.810542 5.839983 34 H 4.348330 2.645103 1.931030 2.509856 3.072166 35 H 4.877063 2.762447 2.165316 1.092984 2.159909 36 H 8.138798 5.719153 5.868624 4.950110 5.679093 37 H 8.632436 6.514113 6.807168 6.304162 7.042583 38 H 10.122812 8.306493 8.554168 8.274274 8.860753 39 H 8.657349 7.268974 6.957102 7.080301 7.202216 40 H 6.864693 5.126894 4.639018 4.612796 4.771709 41 H 3.905897 3.820641 2.739646 3.875091 3.819101 42 H 5.344990 6.099398 5.431038 6.173129 6.106602 43 H 4.867592 5.044415 4.688193 5.085131 5.397147 44 H 2.736169 1.091211 2.188949 2.810633 4.234437 45 H 3.312051 1.091443 2.178594 2.765426 4.188948 46 H 6.001219 4.198180 2.769848 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169655 1.092018 48 H 5.788072 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474248 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236339 5.758852 10.319750 6.777578 27 C 4.886777 7.252655 6.585551 10.596701 7.417953 28 C 6.136828 8.537855 7.935595 11.944010 8.799313 29 C 6.574816 8.974328 8.560678 12.968174 9.573898 30 C 5.854474 8.179290 7.946962 12.750439 9.092523 31 C 4.506562 6.813923 6.585651 11.490634 7.752122 32 H 6.802504 8.040140 7.144441 9.017838 7.252891 33 H 5.688174 7.593805 7.199245 11.311169 8.077970 34 H 2.489651 4.245333 3.229473 7.127374 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734925 2.724660 4.588577 2.160808 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185299 5.879598 4.636445 2.673579 3.405806 40 H 3.776263 4.027367 2.685753 4.597609 2.150682 41 H 4.924992 7.180649 6.337448 9.864260 6.984477 42 H 7.639958 10.041073 9.638794 13.993276 10.647320 43 H 6.488255 8.719926 8.630992 13.624762 9.850623 44 H 3.343063 5.069814 4.941496 9.816839 6.063087 45 H 2.571584 3.923293 3.505729 8.053019 4.429404 46 H 2.756874 4.791215 4.174164 8.554009 5.068692 47 H 2.695100 4.494744 4.395891 9.427000 5.581285 48 H 3.437675 5.711750 5.399206 10.229404 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038292 9.086714 9.048655 7.955551 6.740576 27 C 8.739247 9.657345 9.422904 8.216274 7.123870 28 C 10.121154 11.043238 10.791148 9.566183 8.494244 29 C 10.854866 11.876023 11.752674 10.586019 9.433950 30 C 10.305435 11.423971 11.461911 10.391407 9.153708 31 C 8.942460 10.082139 10.175733 9.154177 7.887187 32 H 8.052802 8.508235 8.217730 7.430213 6.913394 33 H 9.089788 10.064346 10.129055 9.234503 8.167958 34 H 5.155282 6.041796 5.873076 4.756897 3.574049 35 H 6.798174 8.069726 8.394617 7.545774 6.169706 36 H 2.924863 4.245391 5.261166 5.279942 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327022 9.130456 8.762340 7.500632 6.509479 42 H 11.934170 12.945733 12.796270 11.610247 10.478400 43 H 11.013351 12.183941 12.307591 11.286225 10.016510 44 H 7.009636 8.170402 8.489817 7.732953 6.498112 45 H 5.364686 6.456036 6.741604 6.029167 4.846668 46 H 6.425490 7.411164 7.280470 6.125385 4.893981 47 H 6.780654 7.934313 8.076004 7.110811 5.798552 48 H 7.825734 8.926587 8.916018 7.805444 6.523607 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533732 5.463815 6.245570 7.015997 7.070940 33 H 3.044617 3.538541 3.906571 3.883836 3.429602 34 H 3.199762 3.616802 5.002700 5.884061 5.638998 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287391 8.326642 9.605393 10.008483 9.166969 37 H 8.326574 9.166317 10.530272 11.147886 10.474739 38 H 10.060629 10.676270 12.062392 12.863778 12.365113 39 H 8.192208 8.270713 9.572505 10.686775 10.632440 40 H 5.931124 6.198614 7.549464 8.541117 8.353957 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990334 4.917400 4.969031 4.034864 45 H 3.457243 4.471194 5.688339 6.113746 5.417497 46 H 3.347508 3.694316 4.800466 5.516768 5.290117 47 H 4.007645 4.731058 5.656812 5.990286 5.435596 48 H 2.667871 3.178208 3.938815 4.281182 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972137 4.165173 0.000000 34 H 4.434431 4.965690 4.924719 0.000000 35 H 2.796606 7.125242 4.720587 3.515377 0.000000 36 H 7.805700 8.861285 8.518301 5.286006 5.201889 37 H 9.093209 8.517765 9.254897 5.684295 6.805401 38 H 11.009679 9.276724 10.904647 7.065825 8.938824 39 H 9.467859 7.465627 9.520375 5.037445 8.088555 40 H 7.143717 6.519404 7.581025 2.783315 5.628342 41 H 3.371838 5.125050 4.127364 3.185704 4.516308 42 H 3.388287 7.774457 4.645849 6.937068 6.028439 43 H 2.134542 7.864245 3.942687 6.556791 4.534057 44 H 2.799571 5.165051 2.694556 3.631026 2.580169 45 H 4.099088 4.604306 3.798732 2.525948 3.094541 46 H 4.288568 7.319560 6.176977 2.624375 3.062927 47 H 4.442125 8.545726 6.759409 3.894350 2.514832 48 H 3.111808 7.776613 5.647065 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866773 10.172364 7.450345 5.536698 42 H 11.070693 12.230972 13.937827 11.672003 9.566244 43 H 9.655710 11.096944 13.091861 11.581517 9.261071 44 H 5.955867 7.009072 8.972995 8.261378 6.070432 45 H 4.829046 5.474461 7.277477 6.600955 4.538233 46 H 5.804400 6.861109 8.438386 6.353528 4.009347 47 H 5.388499 6.968951 8.867616 7.527583 5.133072 48 H 6.710697 8.105499 9.918299 8.070974 5.680775 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966337 4.506568 0.000000 45 H 4.552399 7.169163 6.066639 1.778082 0.000000 46 H 3.522804 6.479793 6.126911 4.755450 4.377549 47 H 4.896046 6.910787 6.020247 4.915511 4.848513 48 H 3.518272 5.183747 4.622192 4.442340 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935641953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000035 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1652 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000002934 -0.000001210 2 9 -0.000001088 -0.000001266 -0.000000269 3 9 0.000000885 0.000002927 0.000001033 4 8 0.000000368 0.000001106 0.000000090 5 7 -0.000002446 0.000000877 0.000000831 6 7 -0.000001909 0.000001334 0.000001329 7 7 -0.000003400 0.000002185 0.000001887 8 7 0.000000687 -0.000000984 -0.000000443 9 7 0.000001307 0.000001291 0.000000174 10 6 -0.000002439 0.000002181 0.000001435 11 6 -0.000002155 0.000001223 0.000000987 12 6 -0.000001223 -0.000000074 0.000000269 13 6 0.000000044 -0.000000453 0.000000154 14 6 0.000000544 -0.000001044 -0.000000604 15 6 0.000001825 -0.000000930 -0.000000967 16 6 0.000000397 -0.000001378 -0.000000720 17 6 0.000000300 -0.000002798 -0.000001251 18 6 0.000000522 -0.000001408 -0.000000715 19 6 0.000001091 0.000000736 -0.000000065 20 6 0.000000510 -0.000000926 -0.000000580 21 6 0.000000259 -0.000001468 -0.000000740 22 6 0.000000339 -0.000000871 -0.000000507 23 6 0.000000997 0.000000197 -0.000000160 24 6 0.000001336 0.000000763 -0.000000165 25 6 0.000001205 0.000000128 -0.000000187 26 6 -0.000000013 0.000000419 0.000000281 27 6 0.000000507 0.000001412 0.000000552 28 6 0.000000728 0.000001902 0.000000250 29 6 -0.000000011 0.000001189 0.000000661 30 6 -0.000000444 0.000000071 0.000000244 31 6 -0.000000442 -0.000000097 -0.000000332 32 1 -0.000002811 0.000002894 0.000002039 33 1 -0.000002583 0.000000791 0.000001212 34 1 0.000000446 0.000000474 0.000000148 35 1 0.000000123 -0.000001752 -0.000000741 36 1 -0.000000035 -0.000003338 -0.000001391 37 1 -0.000000297 -0.000002279 -0.000000834 38 1 0.000000040 -0.000001268 -0.000000537 39 1 0.000001836 0.000001569 0.000000139 40 1 0.000001551 0.000000552 -0.000000214 41 1 0.000000891 0.000001985 0.000000637 42 1 0.000000152 0.000001514 0.000000596 43 1 -0.000000763 -0.000000468 0.000000064 44 1 -0.000001897 -0.000000907 0.000000191 45 1 -0.000001496 -0.000000651 0.000000260 46 1 0.000002306 -0.000000191 -0.000000696 47 1 0.000002319 -0.000001629 -0.000001311 48 1 0.000001953 -0.000000605 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003400 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000080 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 4.55D-11 DEPred=-1.73D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.07113538D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11151 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85967 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 -0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23655 0.00000 0.00000 -0.00001 -0.00001 1.23655 D6 -0.88329 0.00000 0.00000 -0.00001 -0.00001 -0.88329 D7 -2.98146 0.00000 0.00000 -0.00001 -0.00001 -2.98146 D8 0.00622 -0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08470 -0.00000 0.00000 -0.00001 -0.00001 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 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D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 0.00000 0.00000 0.00000 -3.11650 D88 0.01586 0.00000 0.00000 -0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D92 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D95 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000033 0.000004 NO Predicted change in Energy=-2.746260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963090 7.947279 6.664776 2 9 0 -2.011658 10.803102 2.889802 3 9 0 2.350231 9.529772 -0.057547 4 8 0 1.107024 8.410649 4.441990 5 7 0 1.134251 11.170515 5.057580 6 7 0 2.182645 10.901172 5.861163 7 7 0 2.702074 12.555194 4.412908 8 7 0 -0.483040 7.355946 6.490638 9 7 0 3.712678 4.225267 12.039543 10 6 0 3.095569 11.755648 5.439632 11 6 0 1.462552 12.152700 4.199104 12 6 0 -0.086722 10.392867 5.137883 13 6 0 -0.045008 9.172773 4.182604 14 6 0 -1.330235 8.307881 4.366038 15 6 0 -1.303531 7.079307 3.446874 16 6 0 -1.463223 7.860751 5.798664 17 6 0 -2.194737 7.255811 8.035717 18 6 0 -0.876005 7.013121 7.769624 19 6 0 2.938091 4.698519 11.320631 20 6 0 0.107478 6.424501 8.696819 21 6 0 -0.142993 6.372148 10.074296 22 6 0 0.779605 5.804016 10.938440 23 6 0 1.975782 5.285944 10.427755 24 6 0 2.242423 5.340358 9.055419 25 6 0 1.310194 5.907579 8.199322 26 6 0 0.060978 9.664510 2.744033 27 6 0 1.175179 9.353306 1.965691 28 6 0 1.265672 9.842708 0.671715 29 6 0 0.286420 10.641233 0.103415 30 6 0 -0.830057 10.957747 0.870927 31 6 0 -0.920379 10.467545 2.162862 32 1 0 4.075931 11.808342 5.891408 33 1 0 0.775067 12.536848 3.457841 34 1 0 0.974036 7.975463 5.303705 35 1 0 -2.195512 8.928151 4.118703 36 1 0 -2.751264 7.051245 8.938250 37 1 0 -1.057093 6.792729 10.479310 38 1 0 0.584407 5.766619 12.004078 39 1 0 3.171433 4.937603 8.668007 40 1 0 1.505842 5.947225 7.134058 41 1 0 1.965542 8.736531 2.373451 42 1 0 0.399756 11.002929 -0.911401 43 1 0 -1.629370 11.578555 0.483797 44 1 0 -0.934947 11.038147 4.903638 45 1 0 -0.171338 10.052800 6.171538 46 1 0 -0.415570 6.478921 3.655458 47 1 0 -2.191370 6.465080 3.611097 48 1 0 -1.283076 7.385955 2.398705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828185 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660613 4.226026 4.800399 0.000000 5 N 5.455321 3.838098 5.507737 2.827818 0.000000 6 N 5.987476 5.141088 6.077825 3.061654 1.348118 7 N 7.641850 5.254422 5.409431 4.440978 2.188837 8 N 2.555513 5.213979 7.458664 2.799582 4.384088 9 N 9.343841 12.639371 13.279066 9.057023 10.180008 10 C 7.260302 5.787292 5.977376 4.017290 2.082093 11 C 6.584178 3.950420 5.078070 3.766742 1.345158 12 C 4.072565 2.987899 5.803117 2.416296 1.449814 13 C 4.022215 2.863044 4.882980 1.405451 2.479356 14 C 2.842612 2.978210 5.882767 2.440607 3.840129 15 C 3.723225 3.831243 5.624564 2.928054 5.027438 16 C 1.734138 4.173690 7.184934 2.957891 4.272074 17 C 1.716966 6.252778 9.556597 5.014992 5.939391 18 C 2.539539 6.282222 8.832142 4.118086 5.355393 19 C 8.188734 11.525833 12.375359 8.027977 9.185117 20 C 3.984525 7.575244 9.555708 4.800775 6.068193 21 C 4.696680 8.645357 10.901421 6.118896 7.058549 22 C 6.071700 9.877377 11.715794 7.007539 7.969291 23 C 6.755381 10.156744 11.317766 6.807929 8.010938 24 C 6.293534 9.271116 10.030401 5.656814 7.155521 25 C 4.977566 7.949330 9.076224 4.519312 6.131883 26 C 5.240810 2.369274 3.620454 2.355724 2.961835 27 C 6.417443 3.621025 2.346354 2.650529 3.586600 28 C 7.575742 4.072242 1.343883 4.036204 4.584338 29 C 7.801805 3.615427 2.349590 4.946931 5.053979 30 C 6.868874 2.344345 3.607688 4.795048 4.629454 31 C 5.549021 1.353488 4.062822 3.679078 3.618710 32 H 8.065588 6.861405 6.599999 4.739150 3.123391 33 H 6.732191 3.330823 4.886881 4.254911 2.134255 34 H 4.165845 4.768316 5.749157 0.974487 3.208520 35 H 2.834391 2.249320 6.202160 3.358432 4.122743 36 H 2.452841 7.155918 10.634505 6.078710 6.864781 37 H 4.417746 8.636835 11.407305 6.614401 7.304940 38 H 6.771127 10.731997 12.757831 8.028026 8.818064 39 H 7.120635 9.729139 9.894325 5.846627 7.485618 40 H 4.918515 7.346159 8.078787 3.670795 5.633169 41 H 6.582537 4.511701 2.585917 2.263207 3.717508 42 H 8.834262 4.505995 2.589134 5.989903 6.016336 43 H 7.291740 2.556625 4.508636 5.761144 5.359439 44 H 4.094928 2.295668 6.138481 3.359540 2.079134 45 H 3.531342 3.836603 6.740428 2.705958 2.048110 46 H 4.207366 4.672501 5.544705 2.582343 5.136044 47 H 3.481009 4.401250 6.593742 3.918548 5.940807 48 H 4.619187 3.528300 4.881603 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480039 6.441591 0.000000 9 N 9.223941 11.339073 7.628600 0.000000 10 C 1.319563 1.359513 5.767880 10.032262 0.000000 11 C 2.201658 1.320655 5.660858 11.374522 2.088853 12 C 2.435475 3.602587 3.348119 10.005380 3.474939 13 C 3.281366 4.363516 2.969807 10.016462 4.256124 14 C 4.615288 5.856738 2.477468 10.048950 5.712043 15 C 5.708667 6.852987 3.164527 10.350935 6.722450 16 C 4.747675 6.427116 1.301697 8.885677 6.006805 17 C 6.097444 8.073845 2.308074 7.753217 7.414548 18 C 5.302311 7.401673 1.381215 6.860055 6.610130 19 C 8.297553 10.464210 6.488057 1.157923 9.187709 20 C 5.691032 7.916389 2.466482 5.385898 6.925249 21 C 6.608414 8.853009 3.731768 4.830890 7.807077 22 C 7.329956 9.584198 4.877058 3.508247 8.427484 23 C 7.240673 9.462974 5.082480 2.596094 8.245748 24 C 6.413228 8.591743 4.250746 3.508572 7.413347 25 C 5.582484 7.775928 2.869330 4.832122 6.708454 26 C 3.968288 4.256359 4.434239 11.372193 4.565945 27 C 4.311100 4.309567 5.216731 11.585257 4.639764 28 C 5.375087 4.839148 6.565200 12.913985 5.453522 29 C 6.067528 5.298146 7.223697 13.977661 6.132573 30 C 5.829411 5.251040 6.683902 13.809443 6.076204 31 C 4.847084 4.747963 5.348174 12.569013 5.340812 32 H 2.099620 2.152030 6.400557 9.769061 1.080735 33 H 3.229964 2.150778 6.133714 12.302745 3.150000 34 H 3.214230 4.975296 1.978808 8.181421 4.336955 35 H 5.108546 6.101504 3.321215 10.943653 6.142893 36 H 6.973798 8.972796 3.350893 7.706278 8.279927 37 H 6.978716 9.172708 4.068938 5.637101 8.202043 38 H 8.164154 10.401689 5.836388 3.487564 9.233978 39 H 6.664850 8.738070 4.893311 3.488212 7.544130 40 H 5.159449 7.245749 2.520741 5.647925 6.255884 41 H 4.110589 4.391361 4.985258 10.809131 4.448988 42 H 7.004047 6.004870 8.298795 14.987965 6.940434 43 H 6.626189 5.929009 7.431463 14.701823 6.849578 44 H 3.264199 3.971167 4.035021 10.905819 4.128820 45 H 2.521370 4.196577 2.733497 9.136695 3.756070 46 H 5.583204 6.871283 2.968496 9.613233 6.584468 47 H 6.623724 7.853546 3.464648 10.531535 7.699700 48 H 6.029643 6.830774 4.169517 11.308990 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525583 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435033 2.956855 2.518807 1.506662 2.483360 17 C 7.216293 4.762592 4.810672 3.914174 4.677914 18 C 6.680773 4.355652 4.268649 3.669758 4.344344 19 C 10.414326 8.933166 8.936960 8.922582 9.255029 20 C 7.407964 5.334009 5.287191 4.936578 5.475549 21 C 8.397049 6.366907 6.524196 6.143355 6.765326 22 C 9.283903 7.446780 7.594065 7.342835 7.879682 23 C 9.285033 7.636578 7.628430 7.536993 7.918507 24 C 8.402381 6.804399 6.607879 6.600028 6.859556 25 C 7.417985 5.607280 5.350896 5.237116 5.548898 26 C 3.205110 2.506559 1.523983 2.531169 3.006517 27 C 3.592676 3.568738 2.536957 3.623766 3.675456 28 C 4.221054 4.698756 3.806972 4.768905 4.683877 29 C 4.521336 5.054383 4.348103 5.121334 5.137507 30 C 4.214348 4.367900 3.843129 4.414495 4.679955 31 C 3.558706 3.090520 2.553834 3.112252 3.643577 32 H 3.132447 4.460835 5.181542 6.618656 7.568232 33 H 1.081515 2.856901 3.537628 4.810539 5.839987 34 H 4.348345 2.645099 1.931028 2.509858 3.072170 35 H 4.877050 2.762447 2.165316 1.092984 2.159909 36 H 8.138833 5.719179 5.868635 4.950109 5.679078 37 H 8.632432 6.514096 6.807160 6.304156 7.042586 38 H 10.122786 8.306456 8.554152 8.274269 8.860768 39 H 8.657309 7.268924 6.957082 7.080305 7.202252 40 H 6.864674 5.126861 4.639005 4.612804 4.771741 41 H 3.905921 3.820644 2.739644 3.875085 3.819092 42 H 5.344976 6.099400 5.431038 6.173128 6.106599 43 H 4.867559 5.044417 4.688194 5.085134 5.397150 44 H 2.736165 1.091211 2.188950 2.810626 4.234434 45 H 3.312050 1.091443 2.178593 2.765432 4.188951 46 H 6.001222 4.198178 2.769844 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169656 1.092017 48 H 5.788071 4.239797 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715927 3.024288 2.501933 3.721219 1.401042 22 C 5.973083 4.402297 3.774172 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539913 4.939346 3.765103 2.455015 2.421146 25 C 4.155704 3.758861 2.487234 3.722156 1.400442 26 C 3.861024 6.236345 5.758850 10.319732 6.777571 27 C 4.886775 7.252657 6.585549 10.596688 7.417949 28 C 6.136826 8.537857 7.935594 11.943998 8.799309 29 C 6.574815 8.974332 8.560676 12.968159 9.573893 30 C 5.854475 8.179297 7.946962 12.750419 9.092517 31 C 4.506564 6.813931 6.585650 11.490613 7.752115 32 H 6.802522 8.040204 7.144474 9.017800 7.252909 33 H 5.688170 7.593816 7.199241 11.311124 8.077954 34 H 2.489654 4.245340 3.229475 7.127361 3.830095 35 H 2.120816 4.259075 4.328702 9.803644 5.703610 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818097 2.734927 2.724659 4.588576 2.160809 38 H 6.861876 5.068454 4.649428 2.673530 3.405619 39 H 6.185302 5.879597 4.636445 2.673579 3.405806 40 H 3.776268 4.027365 2.685754 4.597608 2.150682 41 H 4.924988 7.180648 6.337445 9.864250 6.984473 42 H 7.639958 10.041076 9.638793 13.993260 10.647315 43 H 6.488258 8.719934 8.630992 13.624741 9.850616 44 H 3.343051 5.069818 4.941475 9.816776 6.063051 45 H 2.571590 3.923321 3.505721 8.052951 4.429371 46 H 2.756876 4.791207 4.174174 8.554048 5.068713 47 H 2.695097 4.494722 4.395893 9.427036 5.581300 48 H 3.437675 5.711739 5.399211 10.229434 6.521064 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086701 9.048641 7.955538 6.740567 27 C 8.739242 9.657337 9.422894 8.216264 7.123862 28 C 10.121149 11.043231 10.791139 9.566174 8.494239 29 C 10.854858 11.876012 11.752662 10.586009 9.433944 30 C 10.305424 11.423956 11.461895 10.391395 9.153701 31 C 8.942449 10.082124 10.175716 9.154163 7.887179 32 H 8.052830 8.508244 8.217709 7.430177 6.913377 33 H 9.089765 10.064313 10.129019 9.234472 8.167938 34 H 5.155280 6.041790 5.873065 4.756883 3.574037 35 H 6.798167 8.069718 8.394612 7.545773 6.169707 36 H 2.924868 4.245395 5.261167 5.279940 4.283623 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327018 9.130450 8.762332 7.500623 6.509472 42 H 11.934163 12.945722 12.796259 11.610238 10.478395 43 H 11.013340 12.183925 12.307574 11.286212 10.016503 44 H 7.009596 8.170351 8.489761 7.732901 6.498070 45 H 5.364654 6.455990 6.741545 6.029106 4.846617 46 H 6.425509 7.411192 7.280506 6.125424 4.894015 47 H 6.780665 7.934333 8.076035 7.110847 5.798582 48 H 7.825745 8.926604 8.916044 7.805475 6.523634 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533700 5.463773 6.245516 7.015939 7.070888 33 H 3.044631 3.538580 3.906608 3.883852 3.429594 34 H 3.199761 3.616800 5.002698 5.884060 5.638997 35 H 2.742935 4.022161 4.969702 5.021671 4.065929 36 H 7.287399 8.326645 9.605397 10.008489 9.166978 37 H 8.326567 9.166313 10.530267 11.147879 10.474729 38 H 10.060615 10.676261 12.062383 12.863765 12.365095 39 H 8.192194 8.270701 9.572496 10.686764 10.632427 40 H 5.931117 6.198608 7.549460 8.541114 8.353955 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746387 3.990345 4.917415 4.969046 4.034876 45 H 3.457243 4.471191 5.688339 6.113748 5.417501 46 H 3.347502 3.694305 4.800455 5.516761 5.290113 47 H 4.007646 4.731053 5.656809 5.990287 5.435601 48 H 2.667873 3.178206 3.938813 4.281181 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376747 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965693 4.924737 0.000000 35 H 2.796608 7.125236 4.720570 3.515378 0.000000 36 H 7.805711 8.861366 8.518318 5.286015 5.201891 37 H 9.093199 8.517813 9.254876 5.684297 6.805391 38 H 11.009661 9.276739 10.904610 7.065820 8.938813 39 H 9.467845 7.465566 9.520343 5.037427 8.088556 40 H 7.143713 6.519373 7.581011 2.783300 5.628348 41 H 3.371839 5.125016 4.127413 3.185702 4.516303 42 H 3.388286 7.774392 4.645864 6.937066 6.028438 43 H 2.134542 7.864192 3.942662 6.556791 4.534060 44 H 2.799581 5.165054 2.694547 3.631019 2.580161 45 H 4.099093 4.604313 3.798728 2.525935 3.094551 46 H 4.288567 7.319548 6.176986 2.624378 3.062927 47 H 4.442132 8.545720 6.759409 3.894351 2.514836 48 H 3.111811 7.776596 5.647073 3.725735 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304759 0.000000 38 H 4.709169 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753622 4.298165 4.959714 2.479220 0.000000 41 H 8.257423 8.866771 10.172359 7.450333 5.536689 42 H 11.070698 12.230964 13.937814 11.671994 9.566241 43 H 9.655721 11.096932 13.091841 11.581505 9.261069 44 H 5.955878 7.009037 8.972942 8.261323 6.070396 45 H 4.829083 5.474442 7.277432 6.600887 4.538185 46 H 5.804387 6.861121 8.438411 6.353573 4.009386 47 H 5.388471 6.968951 8.867633 7.527627 5.133108 48 H 6.710682 8.105502 9.918313 8.071011 5.680807 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484653 5.966352 4.506580 0.000000 45 H 4.552393 7.169165 6.066645 1.778082 0.000000 46 H 3.522789 6.479785 6.126910 4.755444 4.377547 47 H 4.896037 6.910789 6.020256 4.915506 4.848517 48 H 3.518268 5.183746 4.622196 4.442341 4.752083 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722506 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8944529388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000047 -0.000015 0.000014 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3521 3379. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000166 -0.000003003 -0.000001293 2 9 -0.000000888 -0.000001389 -0.000000245 3 9 0.000001192 0.000002894 0.000000786 4 8 0.000000517 0.000000533 0.000000450 5 7 -0.000001638 0.000000569 0.000000906 6 7 -0.000002150 0.000001455 0.000001071 7 7 -0.000002462 0.000002092 0.000001606 8 7 0.000000563 -0.000000829 -0.000000567 9 7 0.000001252 0.000001170 0.000000117 10 6 -0.000002851 0.000002391 0.000001847 11 6 -0.000002785 0.000001306 0.000001439 12 6 -0.000001652 -0.000000552 0.000000306 13 6 -0.000000224 0.000000553 -0.000000070 14 6 0.000000550 -0.000001205 -0.000000646 15 6 0.000001892 -0.000000801 -0.000000761 16 6 0.000000354 -0.000001733 -0.000000829 17 6 -0.000000009 -0.000002468 -0.000000968 18 6 0.000000371 -0.000001638 -0.000000927 19 6 0.000001228 0.000000804 0.000000096 20 6 0.000000725 -0.000000934 -0.000000478 21 6 0.000000123 -0.000001401 -0.000000592 22 6 0.000000394 -0.000000927 -0.000000409 23 6 0.000000873 0.000000210 -0.000000240 24 6 0.000001435 0.000000688 -0.000000071 25 6 0.000001217 0.000000179 -0.000000371 26 6 -0.000000062 0.000000420 0.000000043 27 6 0.000000565 0.000001556 0.000000325 28 6 0.000000329 0.000001817 0.000001002 29 6 0.000000150 0.000001209 0.000000286 30 6 -0.000000373 0.000000138 0.000000047 31 6 -0.000000522 -0.000000439 0.000000393 32 1 -0.000002848 0.000002994 0.000001991 33 1 -0.000002631 0.000000843 0.000000897 34 1 0.000000573 0.000000669 -0.000000001 35 1 0.000000110 -0.000001759 -0.000000786 36 1 0.000000130 -0.000003297 -0.000001349 37 1 -0.000000261 -0.000002287 -0.000000905 38 1 0.000000049 -0.000001351 -0.000000558 39 1 0.000001854 0.000001568 0.000000132 40 1 0.000001503 0.000000590 -0.000000174 41 1 0.000000826 0.000002098 0.000000573 42 1 0.000000106 0.000001517 0.000000594 43 1 -0.000000870 -0.000000442 0.000000026 44 1 -0.000001819 -0.000000899 0.000000094 45 1 -0.000001476 -0.000000470 0.000000102 46 1 0.000002227 -0.000000198 -0.000000759 47 1 0.000002275 -0.000001623 -0.000001338 48 1 0.000001970 -0.000000613 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000092 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 2.96D-11 DEPred=-2.75D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.45451350D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481046D-03 Quartic linear search produced a step of -0.76423. Iteration 1 RMS(Cart)= 0.00003042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 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-0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.966167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947339 6.664796 2 9 0 -2.011673 10.803078 2.889784 3 9 0 2.350239 9.529784 -0.057546 4 8 0 1.107030 8.410669 4.441995 5 7 0 1.134236 11.170528 5.057579 6 7 0 2.182613 10.901201 5.861190 7 7 0 2.702067 12.555204 4.412922 8 7 0 -0.483036 7.355938 6.490636 9 7 0 3.712661 4.225200 12.039524 10 6 0 3.095543 11.755674 5.439667 11 6 0 1.462551 12.152703 4.199097 12 6 0 -0.086739 10.392879 5.137872 13 6 0 -0.045009 9.172780 4.182600 14 6 0 -1.330227 8.307875 4.366036 15 6 0 -1.303504 7.079292 3.446884 16 6 0 -1.463215 7.860758 5.798667 17 6 0 -2.194717 7.255870 8.035737 18 6 0 -0.875995 7.013141 7.769630 19 6 0 2.938080 4.698469 11.320617 20 6 0 0.107484 6.424505 8.696821 21 6 0 -0.142978 6.372161 10.074300 22 6 0 0.779614 5.804012 10.938439 23 6 0 1.975777 5.285913 10.427746 24 6 0 2.242409 5.340318 9.055408 25 6 0 1.310185 5.907556 8.199316 26 6 0 0.060976 9.664509 2.744027 27 6 0 1.175183 9.353314 1.965689 28 6 0 1.265673 9.842711 0.671711 29 6 0 0.286414 10.641222 0.103404 30 6 0 -0.830069 10.957726 0.870911 31 6 0 -0.920389 10.467531 2.162849 32 1 0 4.075894 11.808379 5.891463 33 1 0 0.775081 12.536837 3.457813 34 1 0 0.974042 7.975479 5.303707 35 1 0 -2.195511 8.928131 4.118691 36 1 0 -2.751238 7.051332 8.938280 37 1 0 -1.057067 6.792761 10.479320 38 1 0 0.584423 5.766620 12.004079 39 1 0 3.171407 4.937543 8.667991 40 1 0 1.505826 5.947196 7.134051 41 1 0 1.965551 8.736551 2.373455 42 1 0 0.399748 11.002913 -0.911414 43 1 0 -1.629388 11.578524 0.483776 44 1 0 -0.934961 11.038156 4.903612 45 1 0 -0.171366 10.052819 6.171528 46 1 0 -0.415542 6.478913 3.655485 47 1 0 -2.191341 6.465061 3.611102 48 1 0 -1.283037 7.385931 2.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828158 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455272 3.838111 5.507741 2.827809 0.000000 6 N 5.987413 5.141101 6.077855 3.061657 1.348118 7 N 7.641800 5.254450 5.409439 4.440963 2.188837 8 N 2.555513 5.213985 7.458668 2.799589 4.384098 9 N 9.343841 12.639391 13.279077 9.057036 10.180049 10 C 7.260242 5.787313 5.977409 4.017286 2.082093 11 C 6.584137 3.950445 5.078061 3.766724 1.345158 12 C 4.072522 2.987898 5.803116 2.416295 1.449815 13 C 4.022197 2.863042 4.882981 1.405451 2.479355 14 C 2.842613 2.978209 5.882769 2.440606 3.840129 15 C 3.723253 3.831246 5.624569 2.928051 5.027437 16 C 1.734138 4.173686 7.184936 2.957891 4.272064 17 C 1.716966 6.252761 9.556596 5.014985 5.939351 18 C 2.539539 6.282220 8.832144 4.118086 5.355381 19 C 8.188734 11.525851 12.375368 8.027989 9.185153 20 C 3.984525 7.575249 9.555712 4.800780 6.068198 21 C 4.696681 8.645364 10.901422 6.118897 7.058547 22 C 6.071700 9.877388 11.715798 7.007542 7.969301 23 C 6.755381 10.156759 11.317774 6.807940 8.010966 24 C 6.293534 9.271131 10.030413 5.656830 7.155559 25 C 4.977566 7.949340 9.076234 4.519327 6.131911 26 C 5.240796 2.369273 3.620454 2.355725 2.961841 27 C 6.417436 3.621025 2.346354 2.650531 3.586603 28 C 7.575734 4.072242 1.343883 4.036205 4.584345 29 C 7.801794 3.615427 2.349590 4.946933 5.053990 30 C 6.868858 2.344345 3.607688 4.795049 4.629467 31 C 5.549003 1.353488 4.062822 3.679078 3.618722 32 H 8.065523 6.861427 6.600045 4.739150 3.123391 33 H 6.732161 3.330852 4.886843 4.254887 2.134255 34 H 4.165836 4.768315 5.749158 0.974487 3.208516 35 H 2.834386 2.249319 6.202160 3.358433 4.122750 36 H 2.452842 7.155897 10.634503 6.078701 6.864729 37 H 4.417747 8.636838 11.407303 6.614396 7.304924 38 H 6.771128 10.732008 12.757833 8.028028 8.818070 39 H 7.120635 9.729157 9.894341 5.846649 7.485669 40 H 4.918514 7.346168 8.078801 3.670818 5.633206 41 H 6.582534 4.511701 2.585917 2.263209 3.717506 42 H 8.834252 4.505995 2.589134 5.989905 6.016348 43 H 7.291722 2.556625 4.508636 5.761144 5.359455 44 H 4.094892 2.295664 6.138470 3.359540 2.079135 45 H 3.531282 3.836595 6.740432 2.705963 2.048109 46 H 4.207388 4.672509 5.544723 2.582345 5.136042 47 H 3.481056 4.401247 6.593743 3.918549 5.940805 48 H 4.619215 3.528308 4.881599 3.307191 5.218808 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480042 6.441595 0.000000 9 N 9.223982 11.339105 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032297 0.000000 11 C 2.201658 1.320655 5.660866 11.374558 2.088853 12 C 2.435475 3.602588 3.348138 10.005423 3.474940 13 C 3.281372 4.363516 2.969817 10.016480 4.256128 14 C 4.615287 5.856740 2.477466 10.048948 5.712044 15 C 5.708666 6.852987 3.164510 10.350903 6.722450 16 C 4.747658 6.427105 1.301697 8.885677 6.006789 17 C 6.097385 8.073798 2.308074 7.753217 7.414490 18 C 5.302286 7.401654 1.381215 6.860055 6.610103 19 C 8.297587 10.464236 6.488057 1.157923 9.187737 20 C 5.691025 7.916383 2.466482 5.385898 6.925237 21 C 6.608394 8.852994 3.731770 4.830890 7.807052 22 C 7.329952 9.584195 4.877060 3.508247 8.427473 23 C 7.240696 9.462991 5.082480 2.596094 8.245764 24 C 6.413269 8.591772 4.250745 3.508571 7.413381 25 C 5.582513 7.775946 2.869328 4.832122 6.708476 26 C 3.968307 4.256370 4.434245 11.372210 4.565966 27 C 4.311124 4.309573 5.216737 11.585270 4.639788 28 C 5.375116 4.839164 6.565204 12.913998 5.453554 29 C 6.067557 5.298174 7.223702 13.977676 6.132610 30 C 5.829436 5.251072 6.683907 13.809461 6.076238 31 C 4.847104 4.747989 5.348180 12.569031 5.340838 32 H 2.099620 2.152030 6.400553 9.769093 1.080735 33 H 3.229964 2.150778 6.133725 12.302781 3.150000 34 H 3.214231 4.975284 1.978814 8.181433 4.336949 35 H 5.108550 6.101517 3.321217 10.943658 6.142901 36 H 6.973726 8.972737 3.350893 7.706278 8.279853 37 H 6.978676 9.172678 4.068941 5.637101 8.201998 38 H 8.164142 10.401680 5.836391 3.487564 9.233959 39 H 6.664913 8.738115 4.893308 3.488212 7.544186 40 H 5.159494 7.245778 2.520736 5.647925 6.255922 41 H 4.110611 4.391354 4.985263 10.809143 4.449004 42 H 7.004078 6.004901 8.298799 14.987980 6.940474 43 H 6.626213 5.929047 7.431468 14.701842 6.849614 44 H 3.264196 3.971169 4.035048 10.905869 4.128819 45 H 2.521365 4.196576 2.733520 9.136749 3.756066 46 H 5.583205 6.871281 2.968469 9.613188 6.584469 47 H 6.623723 7.853547 3.464633 10.531500 7.699699 48 H 6.029644 6.830775 4.169500 11.308954 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755016 2.547398 1.559967 0.000000 15 C 5.827210 3.914053 2.551034 1.534591 0.000000 16 C 5.435026 2.956851 2.518805 1.506662 2.483360 17 C 7.216258 4.762564 4.810660 3.914174 4.677928 18 C 6.680763 4.355652 4.268649 3.669757 4.344338 19 C 10.414357 8.933205 8.936977 8.922580 9.254999 20 C 7.407967 5.334025 5.287198 4.936577 5.475533 21 C 8.397047 6.366919 6.524201 6.143356 6.765315 22 C 9.283911 7.446801 7.594074 7.342836 7.879664 23 C 9.285057 7.636612 7.628445 7.536992 7.918480 24 C 8.402412 6.804439 6.607897 6.600025 6.859524 25 C 7.418007 5.607313 5.350911 5.237112 5.548869 26 C 3.205113 2.506559 1.523983 2.531169 3.006520 27 C 3.592668 3.568737 2.536958 3.623767 3.675460 28 C 4.221051 4.698755 3.806972 4.768906 4.683881 29 C 4.521346 5.054382 4.348103 5.121335 5.137513 30 C 4.214367 4.367899 3.843128 4.414496 4.679960 31 C 3.558723 3.090519 2.553833 3.112253 3.643581 32 H 3.132447 4.460836 5.181548 6.618656 7.568233 33 H 1.081515 2.856902 3.537618 4.810542 5.839985 34 H 4.348333 2.645104 1.931029 2.509854 3.072158 35 H 4.877063 2.762451 2.165317 1.092984 2.159909 36 H 8.138787 5.719142 5.868621 4.950109 5.679097 37 H 8.632418 6.514096 6.807160 6.304159 7.042583 38 H 10.122791 8.306475 8.554159 8.274271 8.860754 39 H 8.657352 7.268971 6.957104 7.080301 7.202213 40 H 6.864703 5.126898 4.639024 4.612798 4.771705 41 H 3.905902 3.820643 2.739645 3.875087 3.819094 42 H 5.344987 6.099399 5.431038 6.173129 6.106605 43 H 4.867584 5.044416 4.688193 5.085134 5.397156 44 H 2.736168 1.091211 2.188950 2.810634 4.234440 45 H 3.312051 1.091443 2.178593 2.765427 4.188947 46 H 6.001220 4.198180 2.769849 2.164864 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812081 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721219 1.401042 22 C 5.973085 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155703 3.758863 2.487234 3.722156 1.400442 26 C 3.861023 6.236336 5.758851 10.319747 6.777577 27 C 4.886776 7.252653 6.585550 10.596700 7.417953 28 C 6.136827 8.537853 7.935595 11.944010 8.799314 29 C 6.574815 8.974326 8.560677 12.968172 9.573898 30 C 5.854473 8.179287 7.946961 12.750435 9.092522 31 C 4.506561 6.813919 6.585650 11.490629 7.752120 32 H 6.802503 8.040137 7.144440 9.017824 7.252890 33 H 5.688170 7.593793 7.199239 11.311156 8.077963 34 H 2.489651 4.245333 3.229475 7.127373 3.830100 35 H 2.120816 4.259073 4.328703 9.803649 5.703613 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818100 2.734925 2.724660 4.588576 2.160809 38 H 6.861878 5.068454 4.649429 2.673530 3.405619 39 H 6.185300 5.879598 4.636445 2.673579 3.405806 40 H 3.776264 4.027367 2.685753 4.597609 2.150682 41 H 4.924990 7.180647 6.337447 9.864260 6.984478 42 H 7.639957 10.041070 9.638793 13.993274 10.647319 43 H 6.488255 8.719922 8.630990 13.624758 9.850621 44 H 3.343057 5.069801 4.941486 9.816823 6.063077 45 H 2.571580 3.923282 3.505720 8.053001 4.429393 46 H 2.756872 4.791215 4.174160 8.554005 5.068687 47 H 2.695102 4.494751 4.395894 9.427004 5.581288 48 H 3.437675 5.711753 5.399205 10.229401 6.521047 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038287 9.086709 9.048653 7.955552 6.740579 27 C 8.739244 9.657342 9.422904 8.216278 7.123874 28 C 10.121151 11.043235 10.791148 9.566187 8.494249 29 C 10.854861 11.876019 11.752673 10.586022 9.433954 30 C 10.305429 11.423965 11.461908 10.391409 9.153711 31 C 8.942454 10.082133 10.175730 9.154178 7.887190 32 H 8.052793 8.508223 8.217720 7.430211 6.913396 33 H 9.089772 10.064329 10.129044 9.234500 8.167959 34 H 5.155281 6.041794 5.873076 4.756899 3.574052 35 H 6.798172 8.069724 8.394616 7.545774 6.169707 36 H 2.924864 4.245392 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130454 8.762341 7.500637 6.509484 42 H 11.934166 12.945728 12.796269 11.610251 10.478404 43 H 11.013345 12.183934 12.307588 11.286226 10.016513 44 H 7.009619 8.170383 8.489803 7.732945 6.498108 45 H 5.364669 6.456018 6.741588 6.029157 4.846661 46 H 6.425486 7.411161 7.280466 6.125379 4.893975 47 H 6.780659 7.934319 8.076007 7.110812 5.798552 48 H 7.825733 8.926585 8.916015 7.805440 6.523603 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463805 6.245559 7.015985 7.070928 33 H 3.044618 3.538549 3.906579 3.883839 3.429600 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742934 4.022161 4.969701 5.021669 4.065927 36 H 7.287387 8.326639 9.605391 10.008480 9.166965 37 H 8.326567 9.166312 10.530266 11.147879 10.474730 38 H 10.060621 10.676265 12.062387 12.863771 12.365104 39 H 8.192213 8.270719 9.572512 10.686781 10.632444 40 H 5.931132 6.198623 7.549473 8.541126 8.353965 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347514 3.694320 4.800472 5.516777 5.290128 47 H 4.007645 4.731054 5.656809 5.990286 5.435600 48 H 2.667871 3.178200 3.938811 4.281184 3.911149 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972134 4.165173 0.000000 34 H 4.434431 4.965689 4.924723 0.000000 35 H 2.796607 7.125242 4.720587 3.515377 0.000000 36 H 7.805696 8.861282 8.518286 5.286007 5.201888 37 H 9.093201 8.517754 9.254876 5.684293 6.805399 38 H 11.009670 9.276707 10.904625 7.065822 8.938821 39 H 9.467863 7.465627 9.520378 5.037448 8.088556 40 H 7.143724 6.519413 7.581034 2.783323 5.628345 41 H 3.371839 5.125042 4.127375 3.185702 4.516303 42 H 3.388286 7.774443 4.645852 6.937067 6.028437 43 H 2.134542 7.864233 3.942681 6.556791 4.534058 44 H 2.799573 5.165052 2.694554 3.631027 2.580174 45 H 4.099089 4.604308 3.798731 2.525948 3.094547 46 H 4.288579 7.319550 6.176981 2.624364 3.062927 47 H 4.442130 8.545720 6.759409 3.894344 2.514831 48 H 3.111817 7.776600 5.647068 3.725716 2.483811 36 37 38 39 40 36 H 0.000000 37 H 2.304751 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866769 10.172361 7.450351 5.536707 42 H 11.070690 12.230965 13.937820 11.672009 9.566252 43 H 9.655705 11.096935 13.091851 11.581521 9.261078 44 H 5.955852 7.009051 8.972973 8.261373 6.070434 45 H 4.829034 5.474441 7.277456 6.600948 4.538233 46 H 5.804400 6.861106 8.438383 6.353522 4.009339 47 H 5.388508 6.968958 8.867623 7.527583 5.133068 48 H 6.710701 8.105499 9.918298 8.070968 5.680769 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966340 4.506571 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522802 6.479802 6.126924 4.755452 4.377545 47 H 4.896038 6.910788 6.020254 4.915513 4.848513 48 H 3.518258 5.183750 4.622205 4.442345 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941705050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000032 0.000006 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000044 0.000016 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3457 3331. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2863 2408. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000039 -0.000003053 -0.000001269 2 9 -0.000000983 -0.000001329 -0.000000250 3 9 0.000001008 0.000002917 0.000000926 4 8 0.000000370 0.000000796 0.000000283 5 7 -0.000002022 0.000000923 0.000000951 6 7 -0.000002122 0.000001349 0.000001031 7 7 -0.000002986 0.000002253 0.000001688 8 7 0.000000650 -0.000000755 -0.000000491 9 7 0.000001255 0.000001247 0.000000125 10 6 -0.000002593 0.000002199 0.000001725 11 6 -0.000002556 0.000001048 0.000001250 12 6 -0.000001287 -0.000000189 0.000000273 13 6 -0.000000094 -0.000000119 0.000000013 14 6 0.000000583 -0.000001090 -0.000000674 15 6 0.000001785 -0.000000874 -0.000000854 16 6 0.000000404 -0.000001588 -0.000000736 17 6 0.000000118 -0.000002673 -0.000001117 18 6 0.000000470 -0.000001509 -0.000000845 19 6 0.000001155 0.000000780 0.000000004 20 6 0.000000606 -0.000000944 -0.000000540 21 6 0.000000210 -0.000001418 -0.000000655 22 6 0.000000410 -0.000000940 -0.000000506 23 6 0.000000965 0.000000180 -0.000000185 24 6 0.000001362 0.000000762 -0.000000047 25 6 0.000001211 0.000000134 -0.000000275 26 6 0.000000013 0.000000464 0.000000146 27 6 0.000000493 0.000001461 0.000000489 28 6 0.000000571 0.000001844 0.000000576 29 6 0.000000089 0.000001209 0.000000462 30 6 -0.000000441 0.000000085 0.000000219 31 6 -0.000000468 -0.000000272 -0.000000008 32 1 -0.000002790 0.000002959 0.000002025 33 1 -0.000002574 0.000000841 0.000001091 34 1 0.000000527 0.000000591 0.000000085 35 1 0.000000156 -0.000001686 -0.000000759 36 1 0.000000027 -0.000003341 -0.000001375 37 1 -0.000000302 -0.000002294 -0.000000871 38 1 0.000000035 -0.000001317 -0.000000551 39 1 0.000001838 0.000001584 0.000000136 40 1 0.000001528 0.000000586 -0.000000208 41 1 0.000000858 0.000002047 0.000000601 42 1 0.000000134 0.000001518 0.000000589 43 1 -0.000000813 -0.000000449 0.000000043 44 1 -0.000001919 -0.000000950 0.000000146 45 1 -0.000001454 -0.000000546 0.000000199 46 1 0.000002282 -0.000000181 -0.000000740 47 1 0.000002300 -0.000001644 -0.000001307 48 1 0.000001954 -0.000000613 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000038 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -3.05D-11 DEPred=-2.97D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.75272530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13909 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 0.000041 0.000004 NO Predicted change in Energy=-2.736934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963094 7.947267 6.664773 2 9 0 -2.011657 10.803105 2.889805 3 9 0 2.350224 9.529766 -0.057553 4 8 0 1.107022 8.410644 4.441986 5 7 0 1.134260 11.170510 5.057577 6 7 0 2.182653 10.901165 5.861161 7 7 0 2.702087 12.555186 4.412908 8 7 0 -0.483039 7.355953 6.490641 9 7 0 3.712678 4.225272 12.039547 10 6 0 3.095579 11.755639 5.439633 11 6 0 1.462564 12.152695 4.199102 12 6 0 -0.086717 10.392867 5.137881 13 6 0 -0.045008 9.172773 4.182603 14 6 0 -1.330237 8.307885 4.366040 15 6 0 -1.303541 7.079312 3.446874 16 6 0 -1.463224 7.860752 5.798666 17 6 0 -2.194741 7.255801 8.035715 18 6 0 -0.876006 7.013121 7.769625 19 6 0 2.938092 4.698526 11.320635 20 6 0 0.107479 6.424505 8.696821 21 6 0 -0.143005 6.372128 10.074295 22 6 0 0.779594 5.803998 10.938439 23 6 0 1.975783 5.285950 10.427758 24 6 0 2.242436 5.340388 9.055426 25 6 0 1.310206 5.907607 8.199328 26 6 0 0.060976 9.664509 2.744032 27 6 0 1.175176 9.353303 1.965687 28 6 0 1.265666 9.842705 0.671711 29 6 0 0.286415 10.641232 0.103413 30 6 0 -0.830060 10.957747 0.870927 31 6 0 -0.920380 10.467546 2.162862 32 1 0 4.075940 11.808331 5.891410 33 1 0 0.775082 12.536845 3.457838 34 1 0 0.974037 7.975464 5.303705 35 1 0 -2.195513 8.928158 4.118708 36 1 0 -2.751269 7.051228 8.938245 37 1 0 -1.057115 6.792689 10.479307 38 1 0 0.584386 5.766581 12.004076 39 1 0 3.171455 4.937652 8.668017 40 1 0 1.505864 5.947270 7.134066 41 1 0 1.965538 8.736527 2.373446 42 1 0 0.399749 11.002927 -0.911404 43 1 0 -1.629373 11.578557 0.483799 44 1 0 -0.934938 11.038151 4.903636 45 1 0 -0.171333 10.052802 6.171537 46 1 0 -0.415582 6.478921 3.655456 47 1 0 -2.191382 6.465089 3.611099 48 1 0 -1.283087 7.385961 2.398706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828191 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660616 4.226025 4.800400 0.000000 5 N 5.455336 3.838101 5.507736 2.827818 0.000000 6 N 5.987488 5.141090 6.077828 3.061655 1.348118 7 N 7.641865 5.254428 5.409435 4.440981 2.188837 8 N 2.555513 5.213976 7.458665 2.799581 4.384082 9 N 9.343841 12.639370 13.279072 9.057025 10.180004 10 C 7.260316 5.787296 5.977383 4.017293 2.082093 11 C 6.584194 3.950426 5.078071 3.766742 1.345158 12 C 4.072580 2.987898 5.803116 2.416297 1.449815 13 C 4.022221 2.863043 4.882980 1.405451 2.479357 14 C 2.842612 2.978208 5.882768 2.440606 3.840129 15 C 3.723216 3.831238 5.624565 2.928055 5.027439 16 C 1.734139 4.173690 7.184935 2.957892 4.272076 17 C 1.716966 6.252781 9.556600 5.014996 5.939403 18 C 2.539539 6.282222 8.832144 4.118088 5.355395 19 C 8.188734 11.525832 12.375364 8.027979 9.185112 20 C 3.984525 7.575243 9.555711 4.800776 6.068191 21 C 4.696680 8.645363 10.901431 6.118906 7.058564 22 C 6.071700 9.877382 11.715804 7.007547 7.969303 23 C 6.755381 10.156743 11.317771 6.807931 8.010934 24 C 6.293535 9.271109 10.030398 5.656807 7.155500 25 C 4.977566 7.949321 9.076219 4.519302 6.131860 26 C 5.240814 2.369274 3.620454 2.355725 2.961836 27 C 6.417447 3.621024 2.346354 2.650530 3.586600 28 C 7.575744 4.072242 1.343883 4.036204 4.584338 29 C 7.801808 3.615427 2.349590 4.946932 5.053980 30 C 6.868877 2.344345 3.607688 4.795048 4.629456 31 C 5.549026 1.353488 4.062822 3.679078 3.618713 32 H 8.065600 6.861410 6.600008 4.739154 3.123391 33 H 6.732208 3.330830 4.886877 4.254911 2.134255 34 H 4.165849 4.768315 5.749159 0.974487 3.208515 35 H 2.834391 2.249318 6.202162 3.358432 4.122743 36 H 2.452841 7.155923 10.634508 6.078714 6.864795 37 H 4.417745 8.636847 11.407320 6.614416 7.304970 38 H 6.771127 10.732005 12.757845 8.028039 8.818086 39 H 7.120636 9.729127 9.894317 5.846614 7.485584 40 H 4.918517 7.346144 8.078775 3.670773 5.633128 41 H 6.582540 4.511701 2.585917 2.263208 3.717506 42 H 8.834264 4.505995 2.589134 5.989904 6.016338 43 H 7.291743 2.556625 4.508636 5.761144 5.359442 44 H 4.094946 2.295667 6.138477 3.359540 2.079134 45 H 3.531358 3.836601 6.740428 2.705960 2.048110 46 H 4.207356 4.672498 5.544707 2.582345 5.136045 47 H 3.480994 4.401244 6.593742 3.918550 5.940807 48 H 4.619180 3.528295 4.881603 3.307203 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480032 6.441586 0.000000 9 N 9.223934 11.339065 7.628602 0.000000 10 C 1.319563 1.359513 5.767873 10.032253 0.000000 11 C 2.201658 1.320655 5.660853 11.374517 2.088853 12 C 2.435475 3.602588 3.348116 10.005379 3.474940 13 C 3.281367 4.363519 2.969806 10.016463 4.256126 14 C 4.615288 5.856740 2.477469 10.048952 5.712045 15 C 5.708668 6.852990 3.164533 10.350943 6.722453 16 C 4.747676 6.427119 1.301697 8.885678 6.006807 17 C 6.097453 8.073855 2.308074 7.753217 7.414558 18 C 5.302312 7.401675 1.381215 6.860056 6.610131 19 C 8.297546 10.464201 6.488058 1.157923 9.187700 20 C 5.691028 7.916386 2.466482 5.385899 6.925244 21 C 6.608430 8.853025 3.731770 4.830890 7.807093 22 C 7.329969 9.584211 4.877060 3.508247 8.427496 23 C 7.240666 9.462967 5.082481 2.596094 8.245739 24 C 6.413200 8.591715 4.250745 3.508572 7.413316 25 C 5.582455 7.775900 2.869329 4.832122 6.708424 26 C 3.968290 4.256364 4.434238 11.372195 4.565950 27 C 4.311102 4.309571 5.216732 11.585261 4.639769 28 C 5.375090 4.839154 6.565201 12.913989 5.453528 29 C 6.067532 5.298154 7.223697 13.977664 6.132580 30 C 5.829415 5.251048 6.683901 13.809445 6.076211 31 C 4.847087 4.747970 5.348172 12.569014 5.340818 32 H 2.099620 2.152030 6.400550 9.769050 1.080735 33 H 3.229964 2.150778 6.133710 12.302741 3.150000 34 H 3.214223 4.975292 1.978809 8.181422 4.336950 35 H 5.108545 6.101506 3.321214 10.943653 6.142894 36 H 6.973811 8.972810 3.350893 7.706278 8.279940 37 H 6.978748 9.172740 4.068941 5.637100 8.202076 38 H 8.164177 10.401713 5.836391 3.487563 9.234003 39 H 6.664807 8.738026 4.893309 3.488212 7.544082 40 H 5.159399 7.245703 2.520738 5.647925 6.255833 41 H 4.110590 4.391363 4.985260 10.809136 4.448992 42 H 7.004052 6.004878 8.298795 14.987969 6.940442 43 H 6.626193 5.929018 7.431462 14.701824 6.849585 44 H 3.264199 3.971167 4.035019 10.905818 4.128819 45 H 2.521369 4.196576 2.733492 9.136695 3.756069 46 H 5.583207 6.871288 2.968503 9.613244 6.584473 47 H 6.623725 7.853549 3.464656 10.531545 7.699702 48 H 6.029644 6.830777 4.169522 11.308998 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339608 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827212 3.914054 2.551035 1.534591 0.000000 16 C 5.435036 2.956859 2.518808 1.506662 2.483359 17 C 7.216305 4.762603 4.810676 3.914174 4.677910 18 C 6.680776 4.355655 4.268651 3.669759 4.344345 19 C 10.414320 8.933165 8.936961 8.922584 9.255037 20 C 7.407962 5.334010 5.287191 4.936579 5.475554 21 C 8.397065 6.366921 6.524205 6.143358 6.765327 22 C 9.283915 7.446791 7.594073 7.342838 7.879684 23 C 9.285028 7.636577 7.628431 7.536995 7.918514 24 C 8.402358 6.804385 6.607872 6.600028 6.859567 25 C 7.417961 5.607264 5.350887 5.237115 5.548908 26 C 3.205113 2.506559 1.523983 2.531169 3.006516 27 C 3.592677 3.568737 2.536957 3.623767 3.675457 28 C 4.221055 4.698755 3.806972 4.768905 4.683876 29 C 4.521340 5.054383 4.348103 5.121334 5.137506 30 C 4.214353 4.367900 3.843128 4.414494 4.679952 31 C 3.558711 3.090520 2.553834 3.112251 3.643574 32 H 3.132447 4.460836 5.181545 6.618658 7.568236 33 H 1.081515 2.856901 3.537628 4.810540 5.839988 34 H 4.348340 2.645096 1.931028 2.509860 3.072177 35 H 4.877052 2.762446 2.165316 1.092984 2.159909 36 H 8.138847 5.719192 5.868640 4.950109 5.679072 37 H 8.632463 6.514121 6.807175 6.304161 7.042584 38 H 10.122809 8.306475 8.554164 8.274273 8.860769 39 H 8.657272 7.268901 6.957070 7.080305 7.202266 40 H 6.864633 5.126831 4.638987 4.612802 4.771756 41 H 3.905919 3.820643 2.739644 3.875087 3.819095 42 H 5.344980 6.099399 5.431038 6.173128 6.106598 43 H 4.867565 5.044416 4.688194 5.085132 5.397146 44 H 2.736164 1.091211 2.188950 2.810626 4.234433 45 H 3.312050 1.091443 2.178593 2.765431 4.188952 46 H 6.001224 4.198180 2.769845 2.164863 1.091992 47 H 6.785716 4.710428 3.502155 2.169656 1.092018 48 H 5.788072 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715929 3.024286 2.501933 3.721219 1.401042 22 C 5.973085 4.402296 3.774173 2.455047 2.421079 23 C 6.315448 5.195715 4.263977 1.438170 2.789806 24 C 5.539913 4.939347 3.765103 2.455015 2.421146 25 C 4.155703 3.758863 2.487234 3.722156 1.400441 26 C 3.861025 6.236349 5.758852 10.319734 6.777572 27 C 4.886776 7.252660 6.585551 10.596692 7.417951 28 C 6.136827 8.537859 7.935596 11.944002 8.799311 29 C 6.574816 8.974335 8.560678 12.968161 9.573895 30 C 5.854475 8.179300 7.946963 12.750421 9.092518 31 C 4.506564 6.813934 6.585651 11.490614 7.752115 32 H 6.802523 8.040212 7.144474 9.017789 7.252903 33 H 5.688175 7.593828 7.199244 11.311120 8.077954 34 H 2.489655 4.245344 3.229477 7.127362 3.830096 35 H 2.120816 4.259075 4.328701 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818099 2.734924 2.724659 4.588576 2.160809 38 H 6.861878 5.068452 4.649428 2.673530 3.405619 39 H 6.185300 5.879599 4.636445 2.673579 3.405806 40 H 3.776266 4.027368 2.685754 4.597608 2.150682 41 H 4.924989 7.180651 6.337448 9.864254 6.984476 42 H 7.639958 10.041078 9.638794 13.993264 10.647316 43 H 6.488258 8.719937 8.630992 13.624742 9.850616 44 H 3.343056 5.069831 4.941480 9.816776 6.063053 45 H 2.571594 3.923334 3.505725 8.052951 4.429372 46 H 2.756875 4.791202 4.174176 8.554058 5.068719 47 H 2.695096 4.494715 4.395895 9.427046 5.581306 48 H 3.437674 5.711736 5.399212 10.229442 6.521068 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038292 9.086709 9.048642 7.955532 6.740560 27 C 8.739251 9.657346 9.422897 8.216259 7.123856 28 C 10.121158 11.043240 10.791142 9.566170 8.494233 29 C 10.854866 11.876020 11.752664 10.586004 9.433938 30 C 10.305432 11.423963 11.461896 10.391389 9.153694 31 C 8.942456 10.082130 10.175717 9.154157 7.887172 32 H 8.052846 8.508256 8.217699 7.430143 6.913343 33 H 9.089781 10.064325 10.129015 9.234452 8.167918 34 H 5.155288 6.041797 5.873067 4.756877 3.574028 35 H 6.798168 8.069720 8.394612 7.545772 6.169705 36 H 2.924864 4.245392 5.261168 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327029 9.130460 8.762336 7.500619 6.509466 42 H 11.934171 12.945730 12.796261 11.610234 10.478389 43 H 11.013347 12.183931 12.307575 11.286206 10.016496 44 H 7.009610 8.170363 8.489761 7.732889 6.498057 45 H 5.364670 6.456002 6.741544 6.029091 4.846601 46 H 6.425511 7.411195 7.280514 6.125438 4.894029 47 H 6.780663 7.934334 8.076044 7.110864 5.798599 48 H 7.825746 8.926607 8.916051 7.805485 6.523643 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533706 5.463780 6.245525 7.015948 7.070897 33 H 3.044631 3.538577 3.906606 3.883853 3.429598 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742935 4.022163 4.969703 5.021671 4.065929 36 H 7.287403 8.326649 9.605399 10.008491 9.166982 37 H 8.326581 9.166328 10.530282 11.147893 10.474742 38 H 10.060627 10.676275 12.062397 12.863777 12.365106 39 H 8.192183 8.270691 9.572486 10.686754 10.632417 40 H 5.931101 6.198592 7.549446 8.541101 8.353941 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746385 3.990343 4.917412 4.969043 4.034874 45 H 3.457243 4.471191 5.688338 6.113747 5.417500 46 H 3.347502 3.694306 4.800455 5.516759 5.290111 47 H 4.007645 4.731054 5.656808 5.990284 5.435597 48 H 2.667871 3.178206 3.938812 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376754 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965689 4.924733 0.000000 35 H 2.796607 7.125237 4.720573 3.515379 0.000000 36 H 7.805715 8.861378 8.518333 5.286019 5.201890 37 H 9.093213 8.517847 9.254906 5.684311 6.805394 38 H 11.009672 9.276765 10.904632 7.065831 8.938816 39 H 9.467834 7.465512 9.520310 5.037415 8.088554 40 H 7.143698 6.519319 7.580975 2.783278 5.628345 41 H 3.371838 5.125022 4.127409 3.185704 4.516305 42 H 3.388286 7.774402 4.645864 6.937067 6.028439 43 H 2.134542 7.864201 3.942668 6.556791 4.534059 44 H 2.799579 5.165053 2.694547 3.631017 2.580161 45 H 4.099092 4.604312 3.798728 2.525933 3.094549 46 H 4.288564 7.319554 6.176987 2.624387 3.062927 47 H 4.442128 8.545724 6.759410 3.894358 2.514835 48 H 3.111807 7.776600 5.647072 3.725740 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709165 2.464212 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257426 8.866787 10.172373 7.450323 5.536674 42 H 11.070701 12.230978 13.937826 11.671984 9.566229 43 H 9.655724 11.096945 13.091851 11.581494 9.261056 44 H 5.955894 7.009064 8.972961 8.261302 6.070370 45 H 4.829098 5.474470 7.277452 6.600864 4.538154 46 H 5.804380 6.861119 8.438413 6.353591 4.009406 47 H 5.388462 6.968943 8.867630 7.527650 5.133134 48 H 6.710676 8.105501 9.918315 8.071024 5.680820 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484651 5.966349 4.506577 0.000000 45 H 4.552394 7.169164 6.066644 1.778082 0.000000 46 H 3.522792 6.479784 6.126906 4.755445 4.377550 47 H 4.896039 6.910786 6.020251 4.915506 4.848518 48 H 3.518271 5.183744 4.622190 4.442339 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941061900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000039 -0.000021 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2966 932. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2069 701. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000122 -0.000002967 -0.000001275 2 9 -0.000000982 -0.000001338 -0.000000269 3 9 0.000001127 0.000002902 0.000000844 4 8 0.000000499 0.000000703 0.000000369 5 7 -0.000001799 0.000000440 0.000000851 6 7 -0.000002149 0.000001642 0.000001239 7 7 -0.000002566 0.000002140 0.000001639 8 7 0.000000608 -0.000001044 -0.000000536 9 7 0.000001311 0.000001178 0.000000165 10 6 -0.000002728 0.000002197 0.000001757 11 6 -0.000002780 0.000001368 0.000001336 12 6 -0.000001553 -0.000000505 0.000000269 13 6 -0.000000108 0.000000373 0.000000063 14 6 0.000000503 -0.000001203 -0.000000644 15 6 0.000001922 -0.000000861 -0.000000866 16 6 0.000000327 -0.000001461 -0.000000761 17 6 0.000000111 -0.000002573 -0.000001046 18 6 0.000000411 -0.000001499 -0.000000897 19 6 0.000001119 0.000000826 -0.000000009 20 6 0.000000633 -0.000000944 -0.000000472 21 6 0.000000159 -0.000001408 -0.000000606 22 6 0.000000367 -0.000000914 -0.000000409 23 6 0.000000906 0.000000208 -0.000000179 24 6 0.000001422 0.000000692 -0.000000162 25 6 0.000001255 0.000000124 -0.000000337 26 6 -0.000000022 0.000000347 0.000000135 27 6 0.000000532 0.000001537 0.000000381 28 6 0.000000428 0.000001848 0.000000831 29 6 0.000000071 0.000001198 0.000000409 30 6 -0.000000390 0.000000142 0.000000022 31 6 -0.000000457 -0.000000351 0.000000236 32 1 -0.000002843 0.000002973 0.000001996 33 1 -0.000002637 0.000000846 0.000000957 34 1 0.000000521 0.000000622 -0.000000003 35 1 0.000000100 -0.000001783 -0.000000768 36 1 0.000000109 -0.000003300 -0.000001359 37 1 -0.000000261 -0.000002266 -0.000000884 38 1 0.000000042 -0.000001314 -0.000000558 39 1 0.000001855 0.000001563 0.000000127 40 1 0.000001516 0.000000582 -0.000000173 41 1 0.000000852 0.000002062 0.000000593 42 1 0.000000115 0.000001516 0.000000597 43 1 -0.000000843 -0.000000453 0.000000035 44 1 -0.000001792 -0.000000900 0.000000129 45 1 -0.000001514 -0.000000528 0.000000110 46 1 0.000002230 -0.000000189 -0.000000747 47 1 0.000002294 -0.000001613 -0.000001327 48 1 0.000001956 -0.000000615 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000066 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -1.82D-12 DEPred=-2.74D-11 R= 6.65D-02 Trust test= 6.65D-02 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-9.29136279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48692 0.51308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 -0.00000 0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 -0.00000 1.91254 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 0.00000 1.93810 A28 1.92738 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 -0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 -0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 -0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 -0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 -0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 0.00000 -0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 -0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12094 0.00000 0.00001 -0.00000 0.00001 3.12095 D3 0.00718 -0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23654 -0.00000 0.00001 -0.00000 0.00001 1.23655 D6 -0.88330 0.00000 0.00001 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0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.774946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.947306 6.664787 2 9 0 -2.011667 10.803086 2.889789 3 9 0 2.350235 9.529773 -0.057547 4 8 0 1.107026 8.410661 4.441994 5 7 0 1.134246 11.170524 5.057577 6 7 0 2.182628 10.901192 5.861179 7 7 0 2.702076 12.555200 4.412915 8 7 0 -0.483036 7.355949 6.490641 9 7 0 3.712666 4.225219 12.039530 10 6 0 3.095556 11.755665 5.439654 11 6 0 1.462557 12.152702 4.199096 12 6 0 -0.086730 10.392878 5.137874 13 6 0 -0.045008 9.172779 4.182602 14 6 0 -1.330232 8.307882 4.366040 15 6 0 -1.303522 7.079303 3.446882 16 6 0 -1.463218 7.860758 5.798669 17 6 0 -2.194726 7.255840 8.035729 18 6 0 -0.875998 7.013135 7.769630 19 6 0 2.938084 4.698485 11.320622 20 6 0 0.107483 6.424506 8.696822 21 6 0 -0.142989 6.372145 10.074299 22 6 0 0.779605 5.804001 10.938439 23 6 0 1.975780 5.285924 10.427750 24 6 0 2.242421 5.340348 9.055415 25 6 0 1.310196 5.907580 8.199322 26 6 0 0.060977 9.664508 2.744029 27 6 0 1.175182 9.353309 1.965690 28 6 0 1.265672 9.842705 0.671711 29 6 0 0.286416 10.641220 0.103406 30 6 0 -0.830065 10.957729 0.870915 31 6 0 -0.920385 10.467534 2.162852 32 1 0 4.075911 11.808367 5.891444 33 1 0 0.775084 12.536841 3.457818 34 1 0 0.974040 7.975478 5.303710 35 1 0 -2.195512 8.928146 4.118701 36 1 0 -2.751250 7.051285 8.938266 37 1 0 -1.057086 6.792728 10.479316 38 1 0 0.584407 5.766595 12.004077 39 1 0 3.171429 4.937590 8.668000 40 1 0 1.505844 5.947233 7.134058 41 1 0 1.965548 8.736542 2.373454 42 1 0 0.399750 11.002911 -0.911412 43 1 0 -1.629383 11.578530 0.483781 44 1 0 -0.934951 11.038157 4.903618 45 1 0 -0.171354 10.052818 6.171530 46 1 0 -0.415561 6.478919 3.655472 47 1 0 -2.191361 6.465076 3.611106 48 1 0 -1.283064 7.385946 2.398712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828175 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660608 4.226025 4.800401 0.000000 5 N 5.455303 3.838109 5.507739 2.827814 0.000000 6 N 5.987448 5.141098 6.077845 3.061658 1.348118 7 N 7.641832 5.254444 5.409439 4.440973 2.188837 8 N 2.555513 5.213981 7.458666 2.799584 4.384091 9 N 9.343841 12.639386 13.279073 9.057032 10.180038 10 C 7.260277 5.787309 5.977401 4.017292 2.082093 11 C 6.584166 3.950440 5.078065 3.766733 1.345158 12 C 4.072551 2.987898 5.803115 2.416296 1.449815 13 C 4.022209 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882769 2.440606 3.840129 15 C 3.723234 3.831237 5.624568 2.928055 5.027438 16 C 1.734138 4.173688 7.184936 2.957890 4.272070 17 C 1.716966 6.252773 9.556598 5.014989 5.939377 18 C 2.539539 6.282222 8.832143 4.118085 5.355390 19 C 8.188734 11.525846 12.375365 8.027985 9.185143 20 C 3.984525 7.575248 9.555710 4.800777 6.068199 21 C 4.696681 8.645367 10.901426 6.118900 7.058560 22 C 6.071700 9.877389 11.715800 7.007544 7.969309 23 C 6.755381 10.156755 11.317771 6.807936 8.010959 24 C 6.293534 9.271123 10.030403 5.656819 7.155538 25 C 4.977565 7.949332 9.076224 4.519314 6.131892 26 C 5.240806 2.369273 3.620454 2.355725 2.961840 27 C 6.417442 3.621024 2.346354 2.650531 3.586602 28 C 7.575740 4.072242 1.343883 4.036205 4.584342 29 C 7.801802 3.615427 2.349590 4.946933 5.053987 30 C 6.868869 2.344345 3.607687 4.795048 4.629464 31 C 5.549015 1.353488 4.062822 3.679078 3.618720 32 H 8.065558 6.861423 6.600034 4.739155 3.123391 33 H 6.732187 3.330847 4.886855 4.254897 2.134255 34 H 4.165841 4.768315 5.749159 0.974487 3.208515 35 H 2.834389 2.249316 6.202163 3.358433 4.122746 36 H 2.452842 7.155912 10.634506 6.078706 6.864762 37 H 4.417747 8.636846 11.407311 6.614404 7.304950 38 H 6.771128 10.732012 12.757838 8.028033 8.818086 39 H 7.120635 9.729145 9.894326 5.846632 7.485636 40 H 4.918514 7.346156 8.078785 3.670796 5.633173 41 H 6.582538 4.511701 2.585917 2.263209 3.717505 42 H 8.834259 4.505995 2.589134 5.989905 6.016345 43 H 7.291733 2.556625 4.508636 5.761144 5.359451 44 H 4.094921 2.295665 6.138471 3.359540 2.079135 45 H 3.531318 3.836597 6.740430 2.705963 2.048109 46 H 4.207373 4.672499 5.544713 2.582346 5.136044 47 H 3.481024 4.401241 6.593745 3.918550 5.940807 48 H 4.619197 3.528295 4.881605 3.307200 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480037 6.441591 0.000000 9 N 9.223971 11.339097 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032288 0.000000 11 C 2.201658 1.320655 5.660861 11.374549 2.088853 12 C 2.435475 3.602588 3.348130 10.005412 3.474940 13 C 3.281371 4.363518 2.969812 10.016476 4.256129 14 C 4.615288 5.856741 2.477468 10.048950 5.712045 15 C 5.708669 6.852991 3.164521 10.350920 6.722454 16 C 4.747666 6.427112 1.301697 8.885678 6.006798 17 C 6.097417 8.073826 2.308074 7.753217 7.414521 18 C 5.302299 7.401665 1.381215 6.860055 6.610116 19 C 8.297578 10.464229 6.488058 1.157923 9.187730 20 C 5.691029 7.916387 2.466482 5.385898 6.925242 21 C 6.608414 8.853013 3.731770 4.830890 7.807074 22 C 7.329966 9.584208 4.877060 3.508247 8.427489 23 C 7.240690 9.462987 5.082481 2.596094 8.245760 24 C 6.413245 8.591751 4.250745 3.508571 7.413358 25 C 5.582491 7.775928 2.869328 4.832122 6.708456 26 C 3.968301 4.256370 4.434242 11.372205 4.565962 27 C 4.311117 4.309574 5.216734 11.585266 4.639783 28 C 5.375107 4.839162 6.565202 12.913994 5.453547 29 C 6.067549 5.298170 7.223699 13.977672 6.132602 30 C 5.829430 5.251067 6.683904 13.809456 6.076231 31 C 4.847099 4.747985 5.348176 12.569026 5.340833 32 H 2.099620 2.152030 6.400552 9.769085 1.080735 33 H 3.229964 2.150778 6.133720 12.302773 3.150000 34 H 3.214228 4.975287 1.978810 8.181429 4.336950 35 H 5.108546 6.101512 3.321216 10.943656 6.142897 36 H 6.973765 8.972773 3.350893 7.706276 8.279893 37 H 6.978711 9.172710 4.068941 5.637101 8.202035 38 H 8.164165 10.401703 5.836391 3.487564 9.233985 39 H 6.664873 8.738080 4.893309 3.488212 7.544146 40 H 5.159454 7.245745 2.520736 5.647925 6.255884 41 H 4.110603 4.391358 4.985261 10.809139 4.449000 42 H 7.004070 6.004895 8.298797 14.987976 6.940465 43 H 6.626207 5.929040 7.431465 14.701837 6.849606 44 H 3.264197 3.971168 4.035038 10.905857 4.128819 45 H 2.521366 4.196576 2.733511 9.136736 3.756067 46 H 5.583209 6.871286 2.968487 9.613212 6.584474 47 H 6.623725 7.853549 3.464643 10.531516 7.699703 48 H 6.029648 6.830779 4.169511 11.308974 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827212 3.914053 2.551035 1.534591 0.000000 16 C 5.435032 2.956856 2.518807 1.506662 2.483359 17 C 7.216283 4.762585 4.810669 3.914175 4.677919 18 C 6.680771 4.355657 4.268651 3.669758 4.344341 19 C 10.414349 8.933195 8.936973 8.922583 9.255015 20 C 7.407968 5.334023 5.287196 4.936578 5.475542 21 C 8.397060 6.366926 6.524204 6.143357 6.765320 22 C 9.283920 7.446804 7.594076 7.342838 7.879673 23 C 9.285051 7.636604 7.628441 7.536994 7.918494 24 C 8.402392 6.804420 6.607887 6.600026 6.859542 25 C 7.417989 5.607295 5.350901 5.237113 5.548886 26 C 3.205114 2.506558 1.523983 2.531169 3.006517 27 C 3.592672 3.568736 2.536958 3.623768 3.675460 28 C 4.221054 4.698754 3.806972 4.768906 4.683879 29 C 4.521346 5.054382 4.348103 5.121334 5.137508 30 C 4.214365 4.367900 3.843128 4.414494 4.679953 31 C 3.558721 3.090519 2.553833 3.112251 3.643574 32 H 3.132447 4.460836 5.181548 6.618658 7.568238 33 H 1.081515 2.856902 3.537623 4.810542 5.839986 34 H 4.348336 2.645100 1.931029 2.509857 3.072170 35 H 4.877058 2.762447 2.165316 1.092984 2.159909 36 H 8.138818 5.719169 5.868631 4.950109 5.679085 37 H 8.632444 6.514113 6.807169 6.304161 7.042583 38 H 10.122808 8.306483 8.554164 8.274273 8.860760 39 H 8.657320 7.268945 6.957090 7.080303 7.202236 40 H 6.864672 5.126871 4.639007 4.612799 4.771728 41 H 3.905908 3.820642 2.739645 3.875089 3.819098 42 H 5.344986 6.099399 5.431038 6.173129 6.106600 43 H 4.867580 5.044416 4.688193 5.085132 5.397147 44 H 2.736167 1.091211 2.188949 2.810630 4.234436 45 H 3.312050 1.091443 2.178593 2.765428 4.188950 46 H 6.001222 4.198180 2.769847 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169655 1.092017 48 H 5.788073 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721219 1.401042 22 C 5.973085 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155703 3.758862 2.487234 3.722156 1.400442 26 C 3.861024 6.236343 5.758852 10.319743 6.777575 27 C 4.886777 7.252657 6.585550 10.596696 7.417952 28 C 6.136827 8.537856 7.935595 11.944005 8.799312 29 C 6.574816 8.974331 8.560677 12.968168 9.573896 30 C 5.854475 8.179294 7.946962 12.750430 9.092521 31 C 4.506563 6.813928 6.585651 11.490625 7.752119 32 H 6.802512 8.040171 7.144455 9.017818 7.252897 33 H 5.688174 7.593814 7.199245 11.311148 8.077963 34 H 2.489653 4.245337 3.229475 7.127369 3.830097 35 H 2.120816 4.259074 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601500 2.936580 37 H 4.818100 2.734925 2.724660 4.588576 2.160809 38 H 6.861879 5.068453 4.649429 2.673530 3.405619 39 H 6.185300 5.879598 4.636445 2.673579 3.405806 40 H 3.776265 4.027367 2.685753 4.597608 2.150682 41 H 4.924990 7.180649 6.337447 9.864256 6.984475 42 H 7.639958 10.041075 9.638793 13.993270 10.647318 43 H 6.488256 8.719931 8.630992 13.624753 9.850620 44 H 3.343059 5.069820 4.941489 9.816812 6.063072 45 H 2.571588 3.923310 3.505727 8.052989 4.429390 46 H 2.756874 4.791210 4.174168 8.554029 5.068702 47 H 2.695098 4.494732 4.395892 9.427019 5.581294 48 H 3.437675 5.711744 5.399208 10.229419 6.521057 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086710 9.048649 7.955543 6.740570 27 C 8.739248 9.657344 9.422900 8.216268 7.123864 28 C 10.121154 11.043237 10.791145 9.566177 8.494240 29 C 10.854865 11.876021 11.752669 10.586013 9.433945 30 C 10.305432 11.423966 11.461904 10.391400 9.153703 31 C 8.942457 10.082134 10.175726 9.154169 7.887182 32 H 8.052819 8.508243 8.217717 7.430186 6.913376 33 H 9.089783 10.064335 10.129038 9.234483 8.167943 34 H 5.155283 6.041795 5.873072 4.756889 3.574041 35 H 6.798171 8.069723 8.394615 7.545773 6.169706 36 H 2.924864 4.245392 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327023 9.130456 8.762337 7.500626 6.509474 42 H 11.934170 12.945730 12.796266 11.610241 10.478396 43 H 11.013348 12.183936 12.307584 11.286217 10.016505 44 H 7.009623 8.170384 8.489793 7.732927 6.498090 45 H 5.364677 6.456020 6.741578 6.029136 4.846641 46 H 6.425498 7.411177 7.280488 6.125406 4.894000 47 H 6.780658 7.934322 8.076020 7.110832 5.798571 48 H 7.825739 8.926595 8.916031 7.805461 6.523621 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533719 5.463798 6.245549 7.015974 7.070920 33 H 3.044624 3.538559 3.906589 3.883846 3.429602 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287396 8.326644 9.605396 10.008487 9.166975 37 H 8.326575 9.166320 10.530274 11.147887 10.474739 38 H 10.060626 10.676270 12.062392 12.863776 12.365109 39 H 8.192198 8.270704 9.572498 10.686767 10.632431 40 H 5.931116 6.198606 7.549458 8.541112 8.353952 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347506 3.694312 4.800461 5.516764 5.290115 47 H 4.007645 4.731056 5.656810 5.990285 5.435597 48 H 2.667871 3.178207 3.938814 4.281180 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376771 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434431 4.965690 4.924727 0.000000 35 H 2.796607 7.125239 4.720581 3.515378 0.000000 36 H 7.805707 8.861325 8.518313 5.286011 5.201890 37 H 9.093209 8.517797 9.254897 5.684300 6.805398 38 H 11.009674 9.276739 10.904638 7.065826 8.938820 39 H 9.467850 7.465583 9.520351 5.037433 8.088555 40 H 7.143710 6.519373 7.581008 2.783302 5.628344 41 H 3.371838 5.125036 4.127386 3.185704 4.516306 42 H 3.388287 7.774431 4.645858 6.937068 6.028439 43 H 2.134542 7.864224 3.942679 6.556791 4.534058 44 H 2.799575 5.165052 2.694552 3.631023 2.580165 45 H 4.099090 4.604309 3.798730 2.525942 3.094545 46 H 4.288567 7.319556 6.176983 2.624379 3.062927 47 H 4.442127 8.545724 6.759410 3.894353 2.514834 48 H 3.111808 7.776606 5.647070 3.725732 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304751 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257423 8.866776 10.172366 7.450336 5.536689 42 H 11.070696 12.230973 13.937825 11.671995 9.566238 43 H 9.655716 11.096943 13.091855 11.581508 9.261066 44 H 5.955878 7.009065 8.972978 8.261347 6.070408 45 H 4.829067 5.474461 7.277464 6.600919 4.538203 46 H 5.804392 6.861113 8.438397 6.353553 4.009370 47 H 5.388484 6.968949 8.867623 7.527610 5.133096 48 H 6.710689 8.105500 9.918306 8.070994 5.680793 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966342 4.506573 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479789 6.126909 4.755448 4.377549 47 H 4.896042 6.910786 6.020249 4.915509 4.848515 48 H 3.518271 5.183746 4.622192 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938154297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000023 0.000012 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3513 3384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3099 789. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 -0.000003025 -0.000001243 2 9 -0.000000956 -0.000001316 -0.000000303 3 9 0.000001026 0.000002910 0.000000914 4 8 0.000000434 0.000000935 0.000000203 5 7 -0.000001907 0.000000827 0.000000897 6 7 -0.000002163 0.000001411 0.000001081 7 7 -0.000003002 0.000002243 0.000001675 8 7 0.000000687 -0.000000807 -0.000000799 9 7 0.000001248 0.000001291 0.000000119 10 6 -0.000002614 0.000002150 0.000001748 11 6 -0.000002582 0.000001113 0.000001213 12 6 -0.000001319 -0.000000196 0.000000297 13 6 -0.000000140 -0.000000133 -0.000000020 14 6 0.000000479 -0.000001122 -0.000000493 15 6 0.000001862 -0.000000831 -0.000000876 16 6 0.000000299 -0.000001445 -0.000000801 17 6 -0.000000022 -0.000002646 -0.000001201 18 6 0.000000394 -0.000001525 -0.000000576 19 6 0.000001225 0.000000689 0.000000071 20 6 0.000000640 -0.000000962 -0.000000475 21 6 0.000000173 -0.000001474 -0.000000579 22 6 0.000000339 -0.000000906 -0.000000506 23 6 0.000000924 0.000000233 -0.000000262 24 6 0.000001422 0.000000737 -0.000000067 25 6 0.000001307 0.000000133 -0.000000294 26 6 -0.000000021 0.000000438 0.000000170 27 6 0.000000467 0.000001481 0.000000517 28 6 0.000000628 0.000001823 0.000000584 29 6 0.000000031 0.000001217 0.000000482 30 6 -0.000000477 0.000000109 0.000000225 31 6 -0.000000470 -0.000000244 0.000000022 32 1 -0.000002783 0.000002948 0.000002017 33 1 -0.000002580 0.000000822 0.000001102 34 1 0.000000502 0.000000525 0.000000119 35 1 0.000000168 -0.000001787 -0.000000752 36 1 0.000000039 -0.000003330 -0.000001369 37 1 -0.000000295 -0.000002309 -0.000000881 38 1 0.000000027 -0.000001319 -0.000000546 39 1 0.000001838 0.000001608 0.000000136 40 1 0.000001536 0.000000601 -0.000000240 41 1 0.000000876 0.000002020 0.000000594 42 1 0.000000138 0.000001525 0.000000574 43 1 -0.000000790 -0.000000451 0.000000038 44 1 -0.000001875 -0.000000903 0.000000152 45 1 -0.000001498 -0.000000600 0.000000204 46 1 0.000002281 -0.000000211 -0.000000726 47 1 0.000002313 -0.000001634 -0.000001330 48 1 0.000001953 -0.000000614 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000055 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -1.50D-11 DEPred=-2.77D-11 R= 5.41D-01 Trust test= 5.41D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.49826269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 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 0.000280 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.798239D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.947244 6.664765 2 9 0 -2.011652 10.803117 2.889813 3 9 0 2.350211 9.529758 -0.057561 4 8 0 1.107015 8.410632 4.441979 5 7 0 1.134275 11.170493 5.057580 6 7 0 2.182664 10.901136 5.861164 7 7 0 2.702112 12.555159 4.412916 8 7 0 -0.483044 7.355958 6.490641 9 7 0 3.712693 4.225317 12.039556 10 6 0 3.095597 11.755605 5.439639 11 6 0 1.462586 12.152679 4.199109 12 6 0 -0.086709 10.392860 5.137882 13 6 0 -0.045011 9.172768 4.182600 14 6 0 -1.330245 8.307888 4.366039 15 6 0 -1.303561 7.079319 3.446868 16 6 0 -1.463230 7.860750 5.798663 17 6 0 -2.194750 7.255780 8.035706 18 6 0 -0.876012 7.013115 7.769621 19 6 0 2.938103 4.698561 11.320642 20 6 0 0.107477 6.424508 8.696819 21 6 0 -0.143023 6.372101 10.074289 22 6 0 0.779580 5.803981 10.938436 23 6 0 1.975790 5.285974 10.427762 24 6 0 2.242459 5.340442 9.055434 25 6 0 1.310225 5.907650 8.199333 26 6 0 0.060973 9.664508 2.744030 27 6 0 1.175168 9.353297 1.965682 28 6 0 1.265658 9.842702 0.671707 29 6 0 0.286410 10.641237 0.103414 30 6 0 -0.830060 10.957758 0.870933 31 6 0 -0.920380 10.467554 2.162867 32 1 0 4.075959 11.808288 5.891416 33 1 0 0.775107 12.536837 3.457846 34 1 0 0.974031 7.975456 5.303699 35 1 0 -2.195518 8.928168 4.118713 36 1 0 -2.751280 7.051200 8.938234 37 1 0 -1.057149 6.792630 10.479297 38 1 0 0.584360 5.766541 12.004069 39 1 0 3.171494 4.937737 8.668030 40 1 0 1.505896 5.947337 7.134075 41 1 0 1.965527 8.736514 2.373436 42 1 0 0.399744 11.002934 -0.911402 43 1 0 -1.629370 11.578575 0.483808 44 1 0 -0.934925 11.038152 4.903638 45 1 0 -0.171329 10.052793 6.171537 46 1 0 -0.415605 6.478922 3.655443 47 1 0 -2.191405 6.465100 3.611093 48 1 0 -1.283109 7.385973 2.398701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828202 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660620 4.226025 4.800400 0.000000 5 N 5.455355 3.838102 5.507738 2.827816 0.000000 6 N 5.987503 5.141091 6.077833 3.061654 1.348118 7 N 7.641884 5.254433 5.409441 4.440979 2.188837 8 N 2.555512 5.213972 7.458665 2.799578 4.384069 9 N 9.343843 12.639358 13.279070 9.057019 10.179966 10 C 7.260332 5.787300 5.977391 4.017292 2.082093 11 C 6.584215 3.950430 5.078074 3.766741 1.345158 12 C 4.072599 2.987897 5.803116 2.416297 1.449815 13 C 4.022229 2.863042 4.882980 1.405451 2.479357 14 C 2.842611 2.978208 5.882768 2.440606 3.840129 15 C 3.723203 3.831237 5.624564 2.928056 5.027439 16 C 1.734139 4.173691 7.184934 2.957891 4.272076 17 C 1.716966 6.252787 9.556601 5.014999 5.939413 18 C 2.539540 6.282222 8.832145 4.118088 5.355390 19 C 8.188735 11.525821 12.375362 8.027973 9.185078 20 C 3.984525 7.575239 9.555711 4.800774 6.068175 21 C 4.696679 8.645367 10.901440 6.118915 7.058571 22 C 6.071699 9.877382 11.715812 7.007553 7.969300 23 C 6.755383 10.156734 11.317769 6.807926 8.010904 24 C 6.293537 9.271092 10.030386 5.656789 7.155446 25 C 4.977569 7.949306 9.076207 4.519283 6.131809 26 C 5.240820 2.369273 3.620454 2.355725 2.961837 27 C 6.417450 3.621024 2.346354 2.650530 3.586601 28 C 7.575747 4.072242 1.343883 4.036204 4.584340 29 C 7.801812 3.615427 2.349590 4.946932 5.053983 30 C 6.868884 2.344345 3.607688 4.795048 4.629458 31 C 5.549033 1.353487 4.062822 3.679077 3.618714 32 H 8.065615 6.861413 6.600018 4.739153 3.123391 33 H 6.732230 3.330836 4.886877 4.254909 2.134255 34 H 4.165853 4.768314 5.749160 0.974487 3.208507 35 H 2.834393 2.249319 6.202163 3.358432 4.122743 36 H 2.452840 7.155929 10.634509 6.078717 6.864808 37 H 4.417743 8.636860 11.407337 6.614435 7.305001 38 H 6.771126 10.732010 12.757858 8.028050 8.818096 39 H 7.120639 9.729104 9.894296 5.846587 7.485510 40 H 4.918520 7.346121 8.078752 3.670736 5.633054 41 H 6.582542 4.511700 2.585917 2.263208 3.717507 42 H 8.834268 4.505995 2.589134 5.989904 6.016340 43 H 7.291751 2.556625 4.508636 5.761144 5.359445 44 H 4.094972 2.295664 6.138475 3.359540 2.079134 45 H 3.531377 3.836598 6.740429 2.705961 2.048110 46 H 4.207344 4.672496 5.544703 2.582346 5.136045 47 H 3.480974 4.401243 6.593741 3.918550 5.940807 48 H 4.619168 3.528292 4.881603 3.307205 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480015 6.441572 0.000000 9 N 9.223887 11.339011 7.628603 0.000000 10 C 1.319563 1.359513 5.767857 10.032196 0.000000 11 C 2.201658 1.320655 5.660842 11.374474 2.088853 12 C 2.435475 3.602588 3.348106 10.005356 3.474940 13 C 3.281367 4.363520 2.969802 10.016455 4.256127 14 C 4.615286 5.856741 2.477469 10.048954 5.712044 15 C 5.708667 6.852992 3.164543 10.350962 6.722453 16 C 4.747673 6.427118 1.301696 8.885679 6.006805 17 C 6.097460 8.073865 2.308073 7.753219 7.414565 18 C 5.302303 7.401668 1.381215 6.860056 6.610121 19 C 8.297502 10.464153 6.488059 1.157923 9.187648 20 C 5.691006 7.916366 2.466483 5.385899 6.925221 21 C 6.608435 8.853030 3.731773 4.830890 7.807097 22 C 7.329962 9.584203 4.877062 3.508247 8.427488 23 C 7.240626 9.462926 5.082482 2.596094 8.245694 24 C 6.413132 8.591647 4.250745 3.508572 7.413241 25 C 5.582391 7.775839 2.869327 4.832123 6.708356 26 C 3.968293 4.256368 4.434235 11.372188 4.565954 27 C 4.311106 4.309576 5.216730 11.585256 4.639775 28 C 5.375095 4.839161 6.565199 12.913984 5.453536 29 C 6.067537 5.298162 7.223696 13.977658 6.132588 30 C 5.829419 5.251056 6.683899 13.809436 6.076218 31 C 4.847090 4.747976 5.348170 12.569005 5.340823 32 H 2.099620 2.152030 6.400533 9.768983 1.080735 33 H 3.229964 2.150778 6.133701 12.302704 3.150000 34 H 3.214213 4.975283 1.978806 8.181417 4.336940 35 H 5.108544 6.101509 3.321213 10.943652 6.142894 36 H 6.973821 8.972824 3.350894 7.706281 8.279950 37 H 6.978780 9.172773 4.068945 5.637100 8.202109 38 H 8.164186 10.401722 5.836394 3.487563 9.234011 39 H 6.664714 8.737930 4.893307 3.488213 7.543977 40 H 5.159307 7.245616 2.520734 5.647925 6.255737 41 H 4.110594 4.391365 4.985259 10.809133 4.448997 42 H 7.004057 6.004887 8.298794 14.987963 6.940451 43 H 6.626196 5.929026 7.431460 14.701814 6.849592 44 H 3.264198 3.971166 4.035013 10.905796 4.128819 45 H 2.521369 4.196576 2.733480 9.136671 3.756068 46 H 5.583206 6.871288 2.968516 9.613269 6.584473 47 H 6.623724 7.853550 3.464667 10.531571 7.699702 48 H 6.029645 6.830780 4.169530 11.309018 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339610 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827214 3.914053 2.551035 1.534591 0.000000 16 C 5.435037 2.956860 2.518809 1.506662 2.483359 17 C 7.216316 4.762614 4.810681 3.914174 4.677905 18 C 6.680772 4.355654 4.268651 3.669760 4.344350 19 C 10.414282 8.933143 8.936954 8.922586 9.255055 20 C 7.407946 5.334000 5.287188 4.936580 5.475563 21 C 8.397071 6.366929 6.524212 6.143362 6.765332 22 C 9.283911 7.446791 7.594077 7.342842 7.879693 23 C 9.284996 7.636558 7.628424 7.536997 7.918530 24 C 8.402301 6.804349 6.607855 6.600029 6.859589 25 C 7.417910 5.607229 5.350869 5.237115 5.548929 26 C 3.205116 2.506558 1.523983 2.531169 3.006515 27 C 3.592680 3.568737 2.536957 3.623767 3.675456 28 C 4.221059 4.698755 3.806972 4.768905 4.683875 29 C 4.521345 5.054382 4.348103 5.121334 5.137504 30 C 4.214359 4.367899 3.843128 4.414495 4.679950 31 C 3.558716 3.090518 2.553833 3.112252 3.643572 32 H 3.132447 4.460836 5.181545 6.618657 7.568236 33 H 1.081515 2.856901 3.537629 4.810543 5.839990 34 H 4.348333 2.645091 1.931027 2.509862 3.072183 35 H 4.877055 2.762445 2.165315 1.092984 2.159909 36 H 8.138862 5.719205 5.868645 4.950108 5.679065 37 H 8.632494 6.514148 6.807193 6.304166 7.042583 38 H 10.122818 8.306485 8.554173 8.274277 8.860775 39 H 8.657194 7.268851 6.957044 7.080304 7.202293 40 H 6.864559 5.126778 4.638957 4.612800 4.771784 41 H 3.905920 3.820644 2.739645 3.875087 3.819094 42 H 5.344985 6.099399 5.431038 6.173128 6.106596 43 H 4.867571 5.044415 4.688194 5.085133 5.397145 44 H 2.736164 1.091211 2.188950 2.810628 4.234434 45 H 3.312049 1.091443 2.178593 2.765430 4.188952 46 H 6.001225 4.198180 2.769845 2.164863 1.091992 47 H 6.785718 4.710428 3.502155 2.169656 1.092018 48 H 5.788074 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224407 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595723 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455047 2.421079 23 C 6.315449 5.195717 4.263978 1.438170 2.789806 24 C 5.539913 4.939351 3.765104 2.455015 2.421146 25 C 4.155703 3.758866 2.487235 3.722157 1.400442 26 C 3.861025 6.236352 5.758852 10.319727 6.777570 27 C 4.886776 7.252663 6.585552 10.596687 7.417949 28 C 6.136827 8.537861 7.935597 11.943997 8.799310 29 C 6.574816 8.974338 8.560678 12.968156 9.573893 30 C 5.854476 8.179303 7.946963 12.750413 9.092515 31 C 4.506565 6.813938 6.585651 11.490606 7.752112 32 H 6.802520 8.040218 7.144463 9.017729 7.252877 33 H 5.688178 7.593841 7.199242 11.311086 8.077941 34 H 2.489656 4.245347 3.229478 7.127357 3.830094 35 H 2.120816 4.259075 4.328701 9.803643 5.703609 36 H 3.488746 1.079877 2.209918 6.601505 2.936583 37 H 4.818103 2.734919 2.724659 4.588576 2.160809 38 H 6.861880 5.068450 4.649428 2.673530 3.405619 39 H 6.185300 5.879603 4.636446 2.673579 3.405806 40 H 3.776266 4.027374 2.685756 4.597608 2.150683 41 H 4.924989 7.180653 6.337448 9.864251 6.984475 42 H 7.639959 10.041081 9.638795 13.993258 10.647315 43 H 6.488259 8.719941 8.630993 13.624733 9.850614 44 H 3.343061 5.069847 4.941482 9.816756 6.063047 45 H 2.571594 3.923346 3.505723 8.052928 4.429361 46 H 2.756876 4.791198 4.174183 8.554082 5.068733 47 H 2.695095 4.494706 4.395900 9.427070 5.581319 48 H 3.437674 5.711731 5.399216 10.229460 6.521077 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038299 9.086713 9.048636 7.955516 6.740544 27 C 8.739260 9.657352 9.422893 8.216245 7.123842 28 C 10.121166 11.043246 10.791139 9.566157 8.494220 29 C 10.854874 11.876025 11.752659 10.585991 9.433925 30 C 10.305438 11.423966 11.461890 10.391375 9.153680 31 C 8.942462 10.082133 10.175710 9.154141 7.887157 32 H 8.052848 8.508245 8.217647 7.430058 6.913269 33 H 9.089788 10.064323 10.128987 9.234403 8.167874 34 H 5.155297 6.041802 5.873062 4.756860 3.574009 35 H 6.798169 8.069720 8.394611 7.545769 6.169702 36 H 2.924860 4.245390 5.261171 5.279949 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327038 9.130468 8.762334 7.500606 6.509452 42 H 11.934179 12.945735 12.796257 11.610221 10.478377 43 H 11.013352 12.183933 12.307568 11.286192 10.016483 44 H 7.009620 8.170365 8.489745 7.732857 6.498027 45 H 5.364678 6.456002 6.741524 6.029054 4.846563 46 H 6.425520 7.411208 7.280536 6.125467 4.894056 47 H 6.780665 7.934342 8.076065 7.110897 5.798630 48 H 7.825752 8.926616 8.916067 7.805506 6.523661 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533710 5.463786 6.245533 7.015957 7.070904 33 H 3.044634 3.538578 3.906607 3.883856 3.429603 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742936 4.022163 4.969704 5.021673 4.065930 36 H 7.287407 8.326651 9.605402 10.008495 9.166986 37 H 8.326598 9.166346 10.530299 11.147909 10.474757 38 H 10.060636 10.676286 12.062408 12.863787 12.365114 39 H 8.192159 8.270668 9.572464 10.686732 10.632394 40 H 5.931075 6.198566 7.549422 8.541079 8.353919 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990340 4.917409 4.969039 4.034870 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347500 3.694304 4.800452 5.516756 5.290108 47 H 4.007644 4.731053 5.656807 5.990284 5.435597 48 H 2.667870 3.178206 3.938812 4.281177 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376759 0.000000 33 H 2.972134 4.165173 0.000000 34 H 4.434430 4.965679 4.924727 0.000000 35 H 2.796608 7.125236 4.720577 3.515380 0.000000 36 H 7.805720 8.861387 8.518349 5.286023 5.201890 37 H 9.093227 8.517880 9.254936 5.684328 6.805398 38 H 11.009679 9.276772 10.904642 7.065841 8.938817 39 H 9.467811 7.465394 9.520241 5.037390 8.088550 40 H 7.143674 6.519216 7.580911 2.783239 5.628341 41 H 3.371838 5.125027 4.127408 3.185705 4.516305 42 H 3.388287 7.774412 4.645867 6.937068 6.028440 43 H 2.134542 7.864208 3.942674 6.556791 4.534061 44 H 2.799576 5.165053 2.694546 3.631015 2.580162 45 H 4.099090 4.604311 3.798727 2.525930 3.094545 46 H 4.288562 7.319554 6.176988 2.624396 3.062927 47 H 4.442127 8.545723 6.759413 3.894364 2.514835 48 H 3.111805 7.776603 5.647074 3.725747 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304738 0.000000 38 H 4.709160 2.464212 0.000000 39 H 6.294362 4.960114 4.302248 0.000000 40 H 4.753635 4.298166 4.959714 2.479219 0.000000 41 H 8.257428 8.866805 10.172387 7.450300 5.536646 42 H 11.070704 12.230994 13.937837 11.671963 9.566208 43 H 9.655730 11.096959 13.091858 11.581472 9.261035 44 H 5.955913 7.009092 8.972972 8.261258 6.070325 45 H 4.829112 5.474499 7.277462 6.600813 4.538098 46 H 5.804374 6.861121 8.438423 6.353625 4.009442 47 H 5.388450 6.968934 8.867632 7.527691 5.133177 48 H 6.710670 8.105501 9.918322 8.071049 5.680844 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484649 5.966345 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522790 6.479780 6.126904 4.755446 4.377551 47 H 4.896039 6.910785 6.020250 4.915508 4.848517 48 H 3.518272 5.183742 4.622188 4.442337 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359048 0.0722508 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8944617460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000026 -0.000023 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000047 -0.000002917 -0.000001279 2 9 -0.000001092 -0.000001307 -0.000000246 3 9 0.000001043 0.000002925 0.000000903 4 8 0.000000409 0.000000724 0.000000359 5 7 -0.000002105 0.000000486 0.000000978 6 7 -0.000002086 0.000001672 0.000001264 7 7 -0.000002709 0.000002262 0.000001792 8 7 0.000000725 -0.000001079 -0.000000328 9 7 0.000001303 0.000001158 0.000000159 10 6 -0.000002614 0.000002120 0.000001618 11 6 -0.000002625 0.000001195 0.000001168 12 6 -0.000001416 -0.000000377 0.000000250 13 6 -0.000000000 0.000000297 0.000000152 14 6 0.000000633 -0.000001192 -0.000000687 15 6 0.000001853 -0.000000919 -0.000000887 16 6 0.000000167 -0.000001537 -0.000000703 17 6 0.000000267 -0.000002593 -0.000001077 18 6 0.000000415 -0.000001503 -0.000000956 19 6 0.000001145 0.000000842 -0.000000009 20 6 0.000000594 -0.000000917 -0.000000536 21 6 0.000000205 -0.000001370 -0.000000697 22 6 0.000000372 -0.000000918 -0.000000421 23 6 0.000000870 0.000000203 -0.000000103 24 6 0.000001330 0.000000755 -0.000000285 25 6 0.000001231 0.000000083 -0.000000304 26 6 0.000000035 0.000000344 0.000000128 27 6 0.000000528 0.000001507 0.000000412 28 6 0.000000455 0.000001875 0.000000687 29 6 0.000000092 0.000001197 0.000000455 30 6 -0.000000367 0.000000123 0.000000021 31 6 -0.000000400 -0.000000349 0.000000076 32 1 -0.000002846 0.000002981 0.000002017 33 1 -0.000002614 0.000000857 0.000000984 34 1 0.000000536 0.000000631 -0.000000037 35 1 0.000000064 -0.000001770 -0.000000768 36 1 0.000000103 -0.000003330 -0.000001352 37 1 -0.000000284 -0.000002240 -0.000000871 38 1 0.000000054 -0.000001311 -0.000000554 39 1 0.000001876 0.000001535 0.000000134 40 1 0.000001507 0.000000575 -0.000000155 41 1 0.000000842 0.000002073 0.000000614 42 1 0.000000120 0.000001503 0.000000615 43 1 -0.000000860 -0.000000457 0.000000048 44 1 -0.000001811 -0.000000927 0.000000164 45 1 -0.000001512 -0.000000509 0.000000121 46 1 0.000002245 -0.000000166 -0.000000736 47 1 0.000002302 -0.000001616 -0.000001325 48 1 0.000001975 -0.000000619 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000078 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 5.68D-11 DEPred=-2.80D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.46177632D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39343 0.60657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 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-0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 -0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.992172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963089 7.947284 6.664780 2 9 0 -2.011662 10.803098 2.889797 3 9 0 2.350225 9.529766 -0.057553 4 8 0 1.107021 8.410650 4.441988 5 7 0 1.134258 11.170511 5.057578 6 7 0 2.182640 10.901170 5.861178 7 7 0 2.702095 12.555180 4.412918 8 7 0 -0.483039 7.355954 6.490641 9 7 0 3.712677 4.225256 12.039538 10 6 0 3.095572 11.755640 5.439654 11 6 0 1.462573 12.152690 4.199100 12 6 0 -0.086723 10.392872 5.137876 13 6 0 -0.045010 9.172775 4.182601 14 6 0 -1.330238 8.307885 4.366040 15 6 0 -1.303538 7.079310 3.446877 16 6 0 -1.463223 7.860756 5.798667 17 6 0 -2.194735 7.255818 8.035721 18 6 0 -0.876003 7.013129 7.769627 19 6 0 2.938092 4.698514 11.320628 20 6 0 0.107481 6.424508 8.696821 21 6 0 -0.143004 6.372123 10.074294 22 6 0 0.779594 5.803988 10.938437 23 6 0 1.975785 5.285944 10.427754 24 6 0 2.242439 5.340390 9.055422 25 6 0 1.310210 5.907614 8.199326 26 6 0 0.060974 9.664508 2.744029 27 6 0 1.175175 9.353304 1.965686 28 6 0 1.265666 9.842703 0.671709 29 6 0 0.286412 10.641225 0.103408 30 6 0 -0.830064 10.957739 0.870920 31 6 0 -0.920384 10.467541 2.162857 32 1 0 4.075928 11.808334 5.891443 33 1 0 0.775101 12.536835 3.457825 34 1 0 0.974036 7.975471 5.303706 35 1 0 -2.195515 8.928155 4.118706 36 1 0 -2.751261 7.051254 8.938255 37 1 0 -1.057114 6.792681 10.479308 38 1 0 0.584386 5.766565 12.004072 39 1 0 3.171459 4.937657 8.668012 40 1 0 1.505868 5.947284 7.134065 41 1 0 1.965539 8.736531 2.373447 42 1 0 0.399746 11.002917 -0.911410 43 1 0 -1.629379 11.578545 0.483789 44 1 0 -0.934940 11.038158 4.903622 45 1 0 -0.171348 10.052811 6.171532 46 1 0 -0.415579 6.478921 3.655461 47 1 0 -2.191379 6.465086 3.611102 48 1 0 -1.283083 7.385957 2.398708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828186 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660612 4.226025 4.800401 0.000000 5 N 5.455323 3.838109 5.507739 2.827813 0.000000 6 N 5.987466 5.141098 6.077846 3.061657 1.348118 7 N 7.641852 5.254445 5.409442 4.440972 2.188837 8 N 2.555512 5.213978 7.458665 2.799581 4.384081 9 N 9.343842 12.639376 13.279071 9.057027 10.180009 10 C 7.260295 5.787309 5.977403 4.017291 2.082093 11 C 6.584186 3.950441 5.078067 3.766733 1.345158 12 C 4.072570 2.987898 5.803116 2.416296 1.449815 13 C 4.022217 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723222 3.831236 5.624567 2.928055 5.027438 16 C 1.734138 4.173689 7.184935 2.957891 4.272072 17 C 1.716966 6.252779 9.556599 5.014992 5.939390 18 C 2.539539 6.282223 8.832143 4.118086 5.355389 19 C 8.188735 11.525837 12.375362 8.027980 9.185116 20 C 3.984525 7.575245 9.555710 4.800775 6.068188 21 C 4.696680 8.645370 10.901432 6.118907 7.058567 22 C 6.071700 9.877389 11.715806 7.007549 7.969307 23 C 6.755382 10.156747 11.317769 6.807932 8.010936 24 C 6.293535 9.271110 10.030394 5.656805 7.155497 25 C 4.977567 7.949320 9.076215 4.519299 6.131854 26 C 5.240812 2.369273 3.620454 2.355725 2.961840 27 C 6.417445 3.621024 2.346354 2.650530 3.586602 28 C 7.575743 4.072242 1.343883 4.036205 4.584343 29 C 7.801806 3.615427 2.349590 4.946932 5.053988 30 C 6.868875 2.344345 3.607688 4.795048 4.629465 31 C 5.549023 1.353487 4.062822 3.679077 3.618720 32 H 8.065576 6.861423 6.600036 4.739154 3.123391 33 H 6.732207 3.330848 4.886857 4.254897 2.134255 34 H 4.165845 4.768314 5.749159 0.974487 3.208509 35 H 2.834390 2.249317 6.202164 3.358433 4.122745 36 H 2.452841 7.155919 10.634507 6.078710 6.864779 37 H 4.417745 8.636856 11.407324 6.614419 7.304975 38 H 6.771127 10.732015 12.757848 8.028042 8.818094 39 H 7.120637 9.729126 9.894310 5.846611 7.485579 40 H 4.918517 7.346139 8.078768 3.670767 5.633116 41 H 6.582539 4.511700 2.585917 2.263209 3.717506 42 H 8.834263 4.505995 2.589134 5.989905 6.016346 43 H 7.291741 2.556625 4.508636 5.761144 5.359452 44 H 4.094944 2.295664 6.138471 3.359540 2.079135 45 H 3.531340 3.836596 6.740430 2.705964 2.048109 46 H 4.207362 4.672497 5.544709 2.582347 5.136044 47 H 3.481005 4.401241 6.593744 3.918550 5.940807 48 H 4.619186 3.528292 4.881604 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480025 6.441581 0.000000 9 N 9.223935 11.339058 7.628602 0.000000 10 C 1.319563 1.359513 5.767865 10.032246 0.000000 11 C 2.201658 1.320655 5.660852 11.374517 2.088853 12 C 2.435475 3.602588 3.348121 10.005392 3.474940 13 C 3.281371 4.363519 2.969808 10.016468 4.256129 14 C 4.615287 5.856741 2.477468 10.048952 5.712045 15 C 5.708669 6.852991 3.164530 10.350936 6.722454 16 C 4.747667 6.427114 1.301697 8.885679 6.006798 17 C 6.097429 8.073839 2.308074 7.753218 7.414534 18 C 5.302296 7.401663 1.381215 6.860056 6.610113 19 C 8.297545 10.464194 6.488059 1.157923 9.187692 20 C 5.691015 7.916374 2.466483 5.385899 6.925228 21 C 6.608421 8.853020 3.731772 4.830890 7.807081 22 C 7.329963 9.584206 4.877062 3.508247 8.427486 23 C 7.240661 9.462958 5.082481 2.596094 8.245728 24 C 6.413193 8.591700 4.250745 3.508572 7.413302 25 C 5.582444 7.775884 2.869327 4.832122 6.708406 26 C 3.968301 4.256371 4.434239 11.372198 4.565963 27 C 4.311117 4.309576 5.216732 11.585261 4.639784 28 C 5.375108 4.839164 6.565201 12.913989 5.453549 29 C 6.067550 5.298172 7.223698 13.977666 6.132603 30 C 5.829430 5.251068 6.683902 13.809448 6.076232 31 C 4.847099 4.747986 5.348174 12.569018 5.340834 32 H 2.099620 2.152030 6.400540 9.769038 1.080735 33 H 3.229964 2.150778 6.133712 12.302744 3.150000 34 H 3.214220 4.975282 1.978808 8.181424 4.336943 35 H 5.108545 6.101513 3.321215 10.943655 6.142897 36 H 6.973782 8.972790 3.350893 7.706278 8.279910 37 H 6.978740 9.172739 4.068944 5.637100 8.202065 38 H 8.164174 10.401712 5.836393 3.487564 9.233995 39 H 6.664801 8.738008 4.893308 3.488212 7.544066 40 H 5.159385 7.245681 2.520734 5.647925 6.255812 41 H 4.110603 4.391359 4.985260 10.809136 4.449002 42 H 7.004071 6.004898 8.298796 14.987971 6.940467 43 H 6.626208 5.929042 7.431463 14.701828 6.849607 44 H 3.264197 3.971168 4.035030 10.905837 4.128818 45 H 2.521366 4.196575 2.733500 9.136714 3.756067 46 H 5.583208 6.871285 2.968498 9.613233 6.584474 47 H 6.623724 7.853550 3.464652 10.531537 7.699702 48 H 6.029648 6.830780 4.169518 11.308990 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827212 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956858 2.518808 1.506662 2.483359 17 C 7.216295 4.762597 4.810673 3.914175 4.677914 18 C 6.680770 4.355657 4.268651 3.669759 4.344345 19 C 10.414320 8.933177 8.936966 8.922584 9.255030 20 C 7.407957 5.334015 5.287193 4.936579 5.475550 21 C 8.397067 6.366932 6.524210 6.143360 6.765324 22 C 9.283918 7.446803 7.594078 7.342840 7.879680 23 C 9.285027 7.636587 7.628434 7.536995 7.918508 24 C 8.402350 6.804391 6.607873 6.600027 6.859561 25 C 7.417951 5.607267 5.350887 5.237113 5.548903 26 C 3.205115 2.506558 1.523983 2.531169 3.006516 27 C 3.592673 3.568736 2.536958 3.623768 3.675458 28 C 4.221055 4.698754 3.806972 4.768906 4.683877 29 C 4.521347 5.054382 4.348103 5.121334 5.137506 30 C 4.214366 4.367899 3.843128 4.414494 4.679951 31 C 3.558722 3.090519 2.553833 3.112251 3.643573 32 H 3.132448 4.460836 5.181548 6.618657 7.568238 33 H 1.081515 2.856902 3.537624 4.810543 5.839986 34 H 4.348331 2.645097 1.931028 2.509859 3.072175 35 H 4.877059 2.762446 2.165316 1.092984 2.159909 36 H 8.138835 5.719183 5.868636 4.950109 5.679077 37 H 8.632469 6.514133 6.807182 6.304164 7.042582 38 H 10.122816 8.306489 8.554170 8.274276 8.860765 39 H 8.657260 7.268905 6.957069 7.080302 7.202258 40 H 6.864616 5.126829 4.638983 4.612797 4.771751 41 H 3.905909 3.820643 2.739645 3.875088 3.819097 42 H 5.344988 6.099399 5.431038 6.173129 6.106598 43 H 4.867581 5.044416 4.688193 5.085132 5.397145 44 H 2.736166 1.091211 2.188949 2.810630 4.234436 45 H 3.312050 1.091443 2.178593 2.765428 4.188950 46 H 6.001221 4.198180 2.769847 2.164863 1.091992 47 H 6.785717 4.710427 3.502155 2.169656 1.092018 48 H 5.788073 4.239795 2.812084 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401043 22 C 5.973086 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765104 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722157 1.400442 26 C 3.861025 6.236347 5.758852 10.319737 6.777573 27 C 4.886777 7.252659 6.585551 10.596692 7.417950 28 C 6.136827 8.537858 7.935596 11.944002 8.799311 29 C 6.574816 8.974334 8.560678 12.968163 9.573895 30 C 5.854475 8.179298 7.946963 12.750424 9.092519 31 C 4.506564 6.813932 6.585652 11.490618 7.752117 32 H 6.802512 8.040183 7.144452 9.017775 7.252882 33 H 5.688176 7.593826 7.199244 11.311122 8.077954 34 H 2.489654 4.245340 3.229475 7.127364 3.830095 35 H 2.120816 4.259075 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818102 2.734921 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185299 5.879601 4.636446 2.673579 3.405806 40 H 3.776264 4.027371 2.685754 4.597609 2.150682 41 H 4.924990 7.180651 6.337447 9.864253 6.984475 42 H 7.639958 10.041078 9.638794 13.993265 10.647317 43 H 6.488257 8.719935 8.630992 13.624746 9.850618 44 H 3.343063 5.069834 4.941489 9.816793 6.063065 45 H 2.571590 3.923324 3.505726 8.052969 4.429381 46 H 2.756875 4.791205 4.174174 8.554049 5.068714 47 H 2.695097 4.494722 4.395895 9.427038 5.581303 48 H 3.437674 5.711739 5.399211 10.229435 6.521064 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086713 9.048644 7.955531 6.740558 27 C 8.739254 9.657348 9.422897 8.216257 7.123853 28 C 10.121160 11.043242 10.791142 9.566167 8.494229 29 C 10.854870 11.876024 11.752665 10.586002 9.433935 30 C 10.305437 11.423968 11.461899 10.391388 9.153692 31 C 8.942461 10.082136 10.175720 9.154156 7.887170 32 H 8.052827 8.508239 8.217682 7.430124 6.913322 33 H 9.089789 10.064333 10.129017 9.234446 8.167910 34 H 5.155290 6.041799 5.873068 4.756876 3.574026 35 H 6.798171 8.069723 8.394613 7.545771 6.169704 36 H 2.924861 4.245390 5.261168 5.279945 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327030 9.130462 8.762335 7.500616 6.509462 42 H 11.934175 12.945734 12.796262 11.610231 10.478386 43 H 11.013352 12.183937 12.307578 11.286206 10.016494 44 H 7.009628 8.170382 8.489777 7.732899 6.498065 45 H 5.364683 6.456018 6.741560 6.029104 4.846609 46 H 6.425506 7.411188 7.280506 6.125430 4.894022 47 H 6.780660 7.934329 8.076037 7.110858 5.798595 48 H 7.825744 8.926603 8.916045 7.805478 6.523637 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533720 5.463799 6.245551 7.015976 7.070921 33 H 3.044626 3.538561 3.906591 3.883848 3.429603 34 H 3.199762 3.616802 5.002700 5.884061 5.638998 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287400 8.326647 9.605398 10.008490 9.166979 37 H 8.326587 9.166333 10.530287 11.147899 10.474750 38 H 10.060633 10.676279 12.062401 12.863783 12.365114 39 H 8.192180 8.270686 9.572480 10.686749 10.632413 40 H 5.931095 6.198586 7.549439 8.541094 8.353935 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969036 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347503 3.694308 4.800457 5.516761 5.290111 47 H 4.007644 4.731055 5.656809 5.990284 5.435596 48 H 2.667870 3.178206 3.938813 4.281178 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972136 4.165173 0.000000 34 H 4.434431 4.965683 4.924723 0.000000 35 H 2.796608 7.125239 4.720582 3.515379 0.000000 36 H 7.805712 8.861342 8.518330 5.286015 5.201890 37 H 9.093220 8.517828 9.254920 5.684313 6.805399 38 H 11.009679 9.276750 10.904645 7.065833 8.938820 39 H 9.467832 7.465494 9.520299 5.037413 8.088552 40 H 7.143692 6.519296 7.580960 2.783272 5.628341 41 H 3.371838 5.125037 4.127388 3.185704 4.516306 42 H 3.388287 7.774434 4.645860 6.937068 6.028440 43 H 2.134542 7.864226 3.942681 6.556791 4.534060 44 H 2.799574 5.165052 2.694551 3.631020 2.580165 45 H 4.099089 4.604309 3.798729 2.525938 3.094543 46 H 4.288564 7.319556 6.176982 2.624386 3.062927 47 H 4.442126 8.545724 6.759411 3.894358 2.514834 48 H 3.111806 7.776607 5.647070 3.725739 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304743 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257425 8.866790 10.172376 7.450318 5.536667 42 H 11.070699 12.230985 13.937832 11.671979 9.566222 43 H 9.655722 11.096953 13.091860 11.581491 9.261050 44 H 5.955895 7.009085 8.972984 8.261310 6.070372 45 H 4.829084 5.474483 7.277470 6.600876 4.538158 46 H 5.804385 6.861115 8.438406 6.353582 4.009399 47 H 5.388471 6.968941 8.867624 7.527643 5.133130 48 H 6.710682 8.105500 9.918311 8.071015 5.680813 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522795 6.479785 6.126906 4.755448 4.377551 47 H 4.896041 6.910785 6.020249 4.915510 4.848515 48 H 3.518272 5.183744 4.622189 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940621659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000021 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2435. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2793 393. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000011 -0.000002942 -0.000001221 2 9 -0.000001032 -0.000001304 -0.000000275 3 9 0.000001011 0.000002925 0.000000932 4 8 0.000000416 0.000000910 0.000000219 5 7 -0.000002106 0.000000647 0.000000942 6 7 -0.000002080 0.000001526 0.000001208 7 7 -0.000002914 0.000002183 0.000001802 8 7 0.000000678 -0.000000973 -0.000000450 9 7 0.000001290 0.000001233 0.000000153 10 6 -0.000002605 0.000002206 0.000001597 11 6 -0.000002497 0.000001187 0.000001158 12 6 -0.000001310 -0.000000242 0.000000259 13 6 -0.000000073 -0.000000054 0.000000053 14 6 0.000000569 -0.000001104 -0.000000652 15 6 0.000001841 -0.000000878 -0.000000899 16 6 0.000000387 -0.000001531 -0.000000695 17 6 0.000000192 -0.000002665 -0.000001146 18 6 0.000000482 -0.000001469 -0.000000871 19 6 0.000001106 0.000000795 -0.000000041 20 6 0.000000582 -0.000000932 -0.000000527 21 6 0.000000199 -0.000001422 -0.000000706 22 6 0.000000362 -0.000000910 -0.000000478 23 6 0.000000988 0.000000170 -0.000000140 24 6 0.000001373 0.000000745 -0.000000133 25 6 0.000001200 0.000000146 -0.000000279 26 6 0.000000025 0.000000385 0.000000168 27 6 0.000000499 0.000001489 0.000000474 28 6 0.000000569 0.000001847 0.000000599 29 6 0.000000082 0.000001194 0.000000483 30 6 -0.000000443 0.000000112 0.000000144 31 6 -0.000000466 -0.000000260 0.000000010 32 1 -0.000002832 0.000002951 0.000002020 33 1 -0.000002612 0.000000835 0.000001055 34 1 0.000000485 0.000000542 0.000000091 35 1 0.000000108 -0.000001757 -0.000000762 36 1 0.000000036 -0.000003321 -0.000001378 37 1 -0.000000287 -0.000002289 -0.000000865 38 1 0.000000035 -0.000001312 -0.000000541 39 1 0.000001852 0.000001576 0.000000136 40 1 0.000001535 0.000000581 -0.000000188 41 1 0.000000864 0.000002041 0.000000606 42 1 0.000000131 0.000001517 0.000000591 43 1 -0.000000818 -0.000000455 0.000000045 44 1 -0.000001883 -0.000000903 0.000000153 45 1 -0.000001500 -0.000000583 0.000000199 46 1 0.000002285 -0.000000193 -0.000000715 47 1 0.000002305 -0.000001629 -0.000001321 48 1 0.000001963 -0.000000614 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001256 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 0.000000021 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 1.91D-11 DEPred=-3.99D-11 R=-4.78D-01 Trust test=-4.78D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.97988685D-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= 2.21481042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 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-0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.892403D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963086 7.947293 6.664784 2 9 0 -2.011665 10.803094 2.889793 3 9 0 2.350227 9.529766 -0.057552 4 8 0 1.107022 8.410655 4.441991 5 7 0 1.134255 11.170516 5.057577 6 7 0 2.182633 10.901179 5.861182 7 7 0 2.702094 12.555182 4.412917 8 7 0 -0.483038 7.355954 6.490642 9 7 0 3.712675 4.225242 12.039533 10 6 0 3.095567 11.755647 5.439658 11 6 0 1.462573 12.152691 4.199096 12 6 0 -0.086725 10.392876 5.137874 13 6 0 -0.045010 9.172778 4.182601 14 6 0 -1.330237 8.307886 4.366041 15 6 0 -1.303534 7.079309 3.446880 16 6 0 -1.463222 7.860759 5.798669 17 6 0 -2.194732 7.255827 8.035725 18 6 0 -0.876002 7.013132 7.769629 19 6 0 2.938090 4.698503 11.320625 20 6 0 0.107482 6.424508 8.696822 21 6 0 -0.143001 6.372124 10.074295 22 6 0 0.779595 5.803985 10.938436 23 6 0 1.975784 5.285937 10.427752 24 6 0 2.242437 5.340384 9.055419 25 6 0 1.310209 5.907611 8.199325 26 6 0 0.060974 9.664508 2.744028 27 6 0 1.175177 9.353304 1.965687 28 6 0 1.265667 9.842702 0.671709 29 6 0 0.286413 10.641221 0.103406 30 6 0 -0.830066 10.957734 0.870916 31 6 0 -0.920385 10.467538 2.162854 32 1 0 4.075921 11.808344 5.891451 33 1 0 0.775103 12.536832 3.457816 34 1 0 0.974036 7.975475 5.303708 35 1 0 -2.195515 8.928154 4.118706 36 1 0 -2.751257 7.051266 8.938260 37 1 0 -1.057110 6.792684 10.479310 38 1 0 0.584388 5.766561 12.004072 39 1 0 3.171455 4.937648 8.668008 40 1 0 1.505866 5.947281 7.134064 41 1 0 1.965541 8.736535 2.373450 42 1 0 0.399746 11.002912 -0.911412 43 1 0 -1.629381 11.578538 0.483784 44 1 0 -0.934943 11.038161 4.903618 45 1 0 -0.171352 10.052817 6.171530 46 1 0 -0.415574 6.478922 3.655466 47 1 0 -2.191374 6.465084 3.611105 48 1 0 -1.283079 7.385954 2.398711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828183 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660611 4.226025 4.800401 0.000000 5 N 5.455317 3.838111 5.507739 2.827812 0.000000 6 N 5.987458 5.141100 6.077851 3.061659 1.348118 7 N 7.641846 5.254449 5.409440 4.440969 2.188837 8 N 2.555512 5.213979 7.458665 2.799582 4.384084 9 N 9.343842 12.639380 13.279070 9.057028 10.180019 10 C 7.260288 5.787313 5.977407 4.017291 2.082093 11 C 6.584181 3.950445 5.078062 3.766729 1.345158 12 C 4.072564 2.987898 5.803115 2.416296 1.449815 13 C 4.022214 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978206 5.882769 2.440606 3.840129 15 C 3.723226 3.831235 5.624567 2.928055 5.027438 16 C 1.734138 4.173689 7.184935 2.957890 4.272071 17 C 1.716966 6.252778 9.556599 5.014991 5.939386 18 C 2.539539 6.282224 8.832143 4.118085 5.355389 19 C 8.188735 11.525841 12.375362 8.027982 9.185125 20 C 3.984525 7.575247 9.555709 4.800775 6.068191 21 C 4.696680 8.645373 10.901432 6.118907 7.058570 22 C 6.071700 9.877392 11.715805 7.007549 7.969313 23 C 6.755382 10.156751 11.317768 6.807933 8.010943 24 C 6.293535 9.271112 10.030393 5.656806 7.155505 25 C 4.977567 7.949322 9.076214 4.519301 6.131860 26 C 5.240810 2.369273 3.620454 2.355725 2.961841 27 C 6.417445 3.621024 2.346354 2.650531 3.586602 28 C 7.575742 4.072242 1.343883 4.036205 4.584343 29 C 7.801805 3.615427 2.349590 4.946932 5.053989 30 C 6.868874 2.344345 3.607688 4.795048 4.629466 31 C 5.549021 1.353487 4.062822 3.679078 3.618722 32 H 8.065568 6.861427 6.600043 4.739155 3.123391 33 H 6.732204 3.330852 4.886847 4.254892 2.134255 34 H 4.165843 4.768314 5.749159 0.974487 3.208510 35 H 2.834390 2.249317 6.202164 3.358433 4.122746 36 H 2.452841 7.155918 10.634507 6.078708 6.864774 37 H 4.417746 8.636858 11.407323 6.614418 7.304976 38 H 6.771127 10.732019 12.757847 8.028042 8.818099 39 H 7.120637 9.729129 9.894309 5.846613 7.485589 40 H 4.918516 7.346140 8.078767 3.670769 5.633123 41 H 6.582539 4.511700 2.585917 2.263209 3.717505 42 H 8.834263 4.505995 2.589134 5.989905 6.016347 43 H 7.291739 2.556625 4.508636 5.761144 5.359454 44 H 4.094940 2.295665 6.138469 3.359540 2.079135 45 H 3.531332 3.836595 6.740431 2.705964 2.048109 46 H 4.207365 4.672496 5.544710 2.582347 5.136043 47 H 3.481011 4.401240 6.593744 3.918550 5.940806 48 H 4.619189 3.528292 4.881605 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480027 6.441582 0.000000 9 N 9.223946 11.339068 7.628602 0.000000 10 C 1.319563 1.359513 5.767867 10.032257 0.000000 11 C 2.201658 1.320655 5.660854 11.374526 2.088853 12 C 2.435475 3.602588 3.348125 10.005401 3.474940 13 C 3.281372 4.363518 2.969809 10.016471 4.256129 14 C 4.615287 5.856741 2.477468 10.048951 5.712045 15 C 5.708670 6.852990 3.164527 10.350929 6.722455 16 C 4.747665 6.427112 1.301697 8.885678 6.006796 17 C 6.097422 8.073835 2.308074 7.753217 7.414527 18 C 5.302294 7.401662 1.381215 6.860056 6.610111 19 C 8.297555 10.464202 6.488059 1.157923 9.187701 20 C 5.691018 7.916376 2.466482 5.385899 6.925230 21 C 6.608422 8.853021 3.731772 4.830890 7.807081 22 C 7.329967 9.584210 4.877062 3.508247 8.427489 23 C 7.240669 9.462965 5.082481 2.596094 8.245735 24 C 6.413203 8.591707 4.250744 3.508572 7.413310 25 C 5.582451 7.775889 2.869326 4.832122 6.708413 26 C 3.968305 4.256372 4.434240 11.372201 4.565965 27 C 4.311121 4.309574 5.216733 11.585262 4.639787 28 C 5.375113 4.839164 6.565201 12.913990 5.453553 29 C 6.067555 5.298174 7.223698 13.977668 6.132609 30 C 5.829435 5.251072 6.683903 13.809451 6.076237 31 C 4.847103 4.747989 5.348175 12.569021 5.340838 32 H 2.099620 2.152030 6.400541 9.769048 1.080735 33 H 3.229964 2.150778 6.133714 12.302752 3.150000 34 H 3.214223 4.975280 1.978808 8.181426 4.336944 35 H 5.108546 6.101514 3.321215 10.943655 6.142897 36 H 6.973773 8.972784 3.350893 7.706278 8.279902 37 H 6.978737 9.172738 4.068944 5.637100 8.202062 38 H 8.164177 10.401716 5.836393 3.487564 9.233997 39 H 6.664814 8.738017 4.893307 3.488212 7.544078 40 H 5.159394 7.245686 2.520733 5.647925 6.255820 41 H 4.110607 4.391356 4.985260 10.809136 4.449004 42 H 7.004076 6.004901 8.298796 14.987972 6.940473 43 H 6.626212 5.929046 7.431464 14.701832 6.849613 44 H 3.264196 3.971168 4.035035 10.905847 4.128818 45 H 2.521365 4.196575 2.733505 9.136725 3.756066 46 H 5.583210 6.871283 2.968494 9.613225 6.584474 47 H 6.623725 7.853549 3.464649 10.531528 7.699703 48 H 6.029650 6.830780 4.169516 11.308984 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435033 2.956858 2.518808 1.506662 2.483359 17 C 7.216292 4.762595 4.810672 3.914174 4.677915 18 C 6.680771 4.355658 4.268651 3.669758 4.344343 19 C 10.414328 8.933185 8.936968 8.922583 9.255024 20 C 7.407960 5.334020 5.287194 4.936579 5.475547 21 C 8.397070 6.366936 6.524211 6.143360 6.765322 22 C 9.283923 7.446809 7.594080 7.342840 7.879676 23 C 9.285033 7.636595 7.628437 7.536995 7.918502 24 C 8.402356 6.804399 6.607876 6.600026 6.859554 25 C 7.417956 5.607274 5.350889 5.237112 5.548897 26 C 3.205114 2.506558 1.523983 2.531169 3.006516 27 C 3.592670 3.568736 2.536958 3.623768 3.675459 28 C 4.221052 4.698754 3.806972 4.768906 4.683878 29 C 4.521346 5.054382 4.348103 5.121334 5.137506 30 C 4.214367 4.367899 3.843128 4.414494 4.679951 31 C 3.558724 3.090519 2.553833 3.112251 3.643572 32 H 3.132447 4.460836 5.181550 6.618658 7.568239 33 H 1.081515 2.856902 3.537620 4.810542 5.839983 34 H 4.348329 2.645098 1.931028 2.509858 3.072173 35 H 4.877059 2.762446 2.165316 1.092984 2.159909 36 H 8.138831 5.719180 5.868635 4.950109 5.679079 37 H 8.632471 6.514136 6.807183 6.304165 7.042581 38 H 10.122821 8.306495 8.554172 8.274276 8.860761 39 H 8.657268 7.268914 6.957072 7.080301 7.202251 40 H 6.864621 5.126835 4.638985 4.612796 4.771744 41 H 3.905904 3.820642 2.739645 3.875089 3.819097 42 H 5.344987 6.099399 5.431038 6.173129 6.106598 43 H 4.867584 5.044416 4.688193 5.085132 5.397145 44 H 2.736167 1.091211 2.188949 2.810631 4.234436 45 H 3.312050 1.091443 2.178594 2.765428 4.188950 46 H 6.001219 4.198180 2.769847 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169655 1.092018 48 H 5.788071 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722157 1.400442 26 C 3.861025 6.236346 5.758852 10.319739 6.777574 27 C 4.886777 7.252659 6.585551 10.596693 7.417950 28 C 6.136827 8.537858 7.935595 11.944002 8.799311 29 C 6.574816 8.974333 8.560678 12.968164 9.573895 30 C 5.854475 8.179298 7.946963 12.750426 9.092520 31 C 4.506564 6.813931 6.585652 11.490620 7.752118 32 H 6.802510 8.040175 7.144449 9.017784 7.252882 33 H 5.688176 7.593825 7.199245 11.311130 8.077957 34 H 2.489653 4.245338 3.229474 7.127365 3.830095 35 H 2.120816 4.259075 4.328702 9.803647 5.703611 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861880 5.068451 4.649429 2.673530 3.405619 39 H 6.185299 5.879601 4.636446 2.673579 3.405806 40 H 3.776263 4.027370 2.685754 4.597609 2.150682 41 H 4.924990 7.180650 6.337447 9.864253 6.984474 42 H 7.639958 10.041077 9.638794 13.993266 10.647317 43 H 6.488257 8.719934 8.630993 13.624749 9.850619 44 H 3.343064 5.069833 4.941492 9.816803 6.063071 45 H 2.571589 3.923320 3.505728 8.052979 4.429387 46 H 2.756875 4.791206 4.174172 8.554041 5.068709 47 H 2.695097 4.494724 4.395893 9.427030 5.581299 48 H 3.437675 5.711740 5.399210 10.229429 6.521061 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086715 9.048646 7.955532 6.740559 27 C 8.739254 9.657349 9.422897 8.216257 7.123853 28 C 10.121160 11.043242 10.791142 9.566167 8.494229 29 C 10.854871 11.876025 11.752666 10.586003 9.433935 30 C 10.305438 11.423970 11.461901 10.391390 9.153693 31 C 8.942463 10.082138 10.175722 9.154158 7.887171 32 H 8.052825 8.508241 8.217689 7.430133 6.913328 33 H 9.089793 10.064340 10.129023 9.234452 8.167914 34 H 5.155289 6.041799 5.873069 4.756878 3.574027 35 H 6.798173 8.069724 8.394614 7.545771 6.169703 36 H 2.924860 4.245390 5.261168 5.279945 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327029 9.130461 8.762335 7.500616 6.509462 42 H 11.934176 12.945735 12.796263 11.610231 10.478386 43 H 11.013354 12.183940 12.307580 11.286207 10.016495 44 H 7.009635 8.170390 8.489786 7.732908 6.498072 45 H 5.364688 6.456026 6.741569 6.029114 4.846618 46 H 6.425502 7.411183 7.280499 6.125422 4.894015 47 H 6.780656 7.934324 8.076030 7.110850 5.798588 48 H 7.825741 8.926599 8.916039 7.805472 6.523632 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463804 6.245557 7.015983 7.070927 33 H 3.044621 3.538552 3.906582 3.883842 3.429602 34 H 3.199762 3.616802 5.002700 5.884061 5.638998 35 H 2.742936 4.022164 4.969705 5.021673 4.065929 36 H 7.287399 8.326646 9.605397 10.008489 9.166979 37 H 8.326588 9.166333 10.530287 11.147900 10.474751 38 H 10.060635 10.676279 12.062401 12.863785 12.365117 39 H 8.192181 8.270687 9.572480 10.686750 10.632415 40 H 5.931096 6.198586 7.549439 8.541094 8.353935 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347503 3.694309 4.800458 5.516761 5.290111 47 H 4.007644 4.731055 5.656809 5.990284 5.435596 48 H 2.667870 3.178207 3.938813 4.281178 3.911136 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434431 4.965684 4.924720 0.000000 35 H 2.796608 7.125239 4.720583 3.515378 0.000000 36 H 7.805711 8.861332 8.518328 5.286013 5.201890 37 H 9.093222 8.517823 9.254924 5.684312 6.805401 38 H 11.009682 9.276750 10.904652 7.065833 8.938822 39 H 9.467833 7.465507 9.520304 5.037416 8.088551 40 H 7.143693 6.519305 7.580962 2.783274 5.628340 41 H 3.371838 5.125042 4.127378 3.185704 4.516307 42 H 3.388287 7.774441 4.645854 6.937068 6.028440 43 H 2.134542 7.864232 3.942682 6.556791 4.534060 44 H 2.799573 5.165052 2.694553 3.631021 2.580166 45 H 4.099089 4.604308 3.798731 2.525941 3.094542 46 H 4.288564 7.319556 6.176978 2.624384 3.062927 47 H 4.442126 8.545724 6.759409 3.894356 2.514834 48 H 3.111805 7.776609 5.647066 3.725737 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709161 2.464213 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257424 8.866789 10.172375 7.450318 5.536667 42 H 11.070699 12.230985 13.937834 11.671979 9.566221 43 H 9.655721 11.096956 13.091863 11.581493 9.261050 44 H 5.955893 7.009090 8.972992 8.261319 6.070378 45 H 4.829080 5.474486 7.277477 6.600887 4.538166 46 H 5.804387 6.861112 8.438401 6.353573 4.009391 47 H 5.388474 6.968939 8.867620 7.527633 5.133122 48 H 6.710683 8.105499 9.918308 8.071008 5.680807 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522796 6.479785 6.126906 4.755448 4.377551 47 H 4.896042 6.910785 6.020248 4.915510 4.848514 48 H 3.518272 5.183744 4.622189 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722505 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939951136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000008 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1360 255. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000027 -0.000002963 -0.000001234 2 9 -0.000001003 -0.000001299 -0.000000274 3 9 0.000001013 0.000002908 0.000000916 4 8 0.000000429 0.000000884 0.000000209 5 7 -0.000002089 0.000000715 0.000000917 6 7 -0.000002070 0.000001450 0.000001172 7 7 -0.000002946 0.000002207 0.000001801 8 7 0.000000593 -0.000000884 -0.000000502 9 7 0.000001264 0.000001267 0.000000133 10 6 -0.000002565 0.000002178 0.000001572 11 6 -0.000002557 0.000001217 0.000001214 12 6 -0.000001350 -0.000000223 0.000000262 13 6 -0.000000113 -0.000000054 0.000000066 14 6 0.000000572 -0.000001082 -0.000000637 15 6 0.000001849 -0.000000894 -0.000000894 16 6 0.000000454 -0.000001547 -0.000000741 17 6 0.000000167 -0.000002689 -0.000001126 18 6 0.000000485 -0.000001491 -0.000000840 19 6 0.000001255 0.000000693 0.000000098 20 6 0.000000591 -0.000000943 -0.000000511 21 6 0.000000193 -0.000001450 -0.000000704 22 6 0.000000268 -0.000000856 -0.000000451 23 6 0.000000936 0.000000220 -0.000000201 24 6 0.000001380 0.000000760 -0.000000228 25 6 0.000001210 0.000000157 -0.000000270 26 6 0.000000000 0.000000396 0.000000154 27 6 0.000000482 0.000001471 0.000000498 28 6 0.000000573 0.000001861 0.000000580 29 6 0.000000070 0.000001200 0.000000490 30 6 -0.000000433 0.000000115 0.000000186 31 6 -0.000000458 -0.000000254 -0.000000016 32 1 -0.000002811 0.000002939 0.000002021 33 1 -0.000002603 0.000000844 0.000001087 34 1 0.000000499 0.000000540 0.000000089 35 1 0.000000116 -0.000001754 -0.000000748 36 1 0.000000023 -0.000003323 -0.000001383 37 1 -0.000000274 -0.000002297 -0.000000858 38 1 0.000000046 -0.000001305 -0.000000530 39 1 0.000001863 0.000001564 0.000000139 40 1 0.000001543 0.000000564 -0.000000188 41 1 0.000000866 0.000002028 0.000000605 42 1 0.000000134 0.000001521 0.000000591 43 1 -0.000000810 -0.000000450 0.000000047 44 1 -0.000001853 -0.000000924 0.000000167 45 1 -0.000001496 -0.000000583 0.000000182 46 1 0.000002270 -0.000000189 -0.000000724 47 1 0.000002302 -0.000001632 -0.000001324 48 1 0.000001960 -0.000000615 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000036 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 Trust test= 0.00D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.15325672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 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 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.016479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963101 7.947253 6.664767 2 9 0 -2.011654 10.803114 2.889810 3 9 0 2.350214 9.529760 -0.057559 4 8 0 1.107016 8.410635 4.441980 5 7 0 1.134269 11.170496 5.057583 6 7 0 2.182658 10.901141 5.861168 7 7 0 2.702107 12.555163 4.412921 8 7 0 -0.483043 7.355955 6.490639 9 7 0 3.712691 4.225308 12.039553 10 6 0 3.095591 11.755609 5.439643 11 6 0 1.462581 12.152683 4.199112 12 6 0 -0.086714 10.392862 5.137882 13 6 0 -0.045011 9.172769 4.182600 14 6 0 -1.330243 8.307886 4.366038 15 6 0 -1.303554 7.079316 3.446868 16 6 0 -1.463229 7.860750 5.798663 17 6 0 -2.194746 7.255789 8.035709 18 6 0 -0.876010 7.013118 7.769621 19 6 0 2.938102 4.698554 11.320639 20 6 0 0.107478 6.424508 8.696818 21 6 0 -0.143016 6.372112 10.074290 22 6 0 0.779585 5.803989 10.938436 23 6 0 1.975790 5.285969 10.427760 24 6 0 2.242452 5.340426 9.055430 25 6 0 1.310219 5.907637 8.199330 26 6 0 0.060973 9.664508 2.744030 27 6 0 1.175169 9.353299 1.965683 28 6 0 1.265660 9.842703 0.671707 29 6 0 0.286412 10.641236 0.103413 30 6 0 -0.830061 10.957755 0.870930 31 6 0 -0.920381 10.467552 2.162865 32 1 0 4.075952 11.808293 5.891422 33 1 0 0.775102 12.536841 3.457849 34 1 0 0.974032 7.975457 5.303699 35 1 0 -2.195518 8.928163 4.118709 36 1 0 -2.751275 7.051213 8.938238 37 1 0 -1.057137 6.792651 10.479299 38 1 0 0.584370 5.766558 12.004070 39 1 0 3.171482 4.937712 8.668024 40 1 0 1.505885 5.947315 7.134070 41 1 0 1.965529 8.736518 2.373439 42 1 0 0.399745 11.002933 -0.911403 43 1 0 -1.629371 11.578570 0.483805 44 1 0 -0.934930 11.038152 4.903636 45 1 0 -0.171335 10.052794 6.171536 46 1 0 -0.415597 6.478921 3.655446 47 1 0 -2.191397 6.465095 3.611093 48 1 0 -1.283101 7.385968 2.398701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828198 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660618 4.226025 4.800400 0.000000 5 N 5.455344 3.838104 5.507741 2.827816 0.000000 6 N 5.987492 5.141093 6.077836 3.061653 1.348118 7 N 7.641874 5.254435 5.409444 4.440976 2.188837 8 N 2.555513 5.213974 7.458664 2.799579 4.384071 9 N 9.343842 12.639361 13.279069 9.057020 10.179971 10 C 7.260321 5.787301 5.977393 4.017289 2.082093 11 C 6.584205 3.950433 5.078077 3.766740 1.345158 12 C 4.072589 2.987898 5.803117 2.416297 1.449815 13 C 4.022225 2.863043 4.882980 1.405451 2.479357 14 C 2.842611 2.978209 5.882767 2.440606 3.840129 15 C 3.723209 3.831239 5.624563 2.928055 5.027439 16 C 1.734139 4.173691 7.184934 2.957891 4.272074 17 C 1.716966 6.252784 9.556600 5.014996 5.939403 18 C 2.539540 6.282222 8.832143 4.118087 5.355387 19 C 8.188735 11.525824 12.375361 8.027974 9.185082 20 C 3.984525 7.575240 9.555709 4.800773 6.068175 21 C 4.696679 8.645365 10.901436 6.118911 7.058562 22 C 6.071699 9.877381 11.715808 7.007550 7.969293 23 C 6.755382 10.156736 11.317768 6.807926 8.010906 24 C 6.293536 9.271097 10.030389 5.656794 7.155457 25 C 4.977568 7.949311 9.076210 4.519289 6.131821 26 C 5.240818 2.369274 3.620454 2.355725 2.961839 27 C 6.417448 3.621024 2.346354 2.650529 3.586603 28 C 7.575745 4.072242 1.343883 4.036204 4.584343 29 C 7.801810 3.615427 2.349590 4.946932 5.053986 30 C 6.868882 2.344345 3.607688 4.795048 4.629461 31 C 5.549031 1.353488 4.062822 3.679077 3.618716 32 H 8.065604 6.861415 6.600020 4.739149 3.123391 33 H 6.732221 3.330839 4.886881 4.254909 2.134255 34 H 4.165851 4.768314 5.749159 0.974487 3.208508 35 H 2.834392 2.249320 6.202162 3.358432 4.122744 36 H 2.452841 7.155926 10.634508 6.078715 6.864797 37 H 4.417743 8.636854 11.407330 6.614427 7.304984 38 H 6.771125 10.732007 12.757853 8.028045 8.818085 39 H 7.120639 9.729112 9.894301 5.846595 7.485528 40 H 4.918520 7.346129 8.078758 3.670748 5.633074 41 H 6.582540 4.511701 2.585917 2.263208 3.717509 42 H 8.834267 4.505995 2.589134 5.989904 6.016344 43 H 7.291749 2.556625 4.508636 5.761144 5.359447 44 H 4.094962 2.295664 6.138475 3.359540 2.079134 45 H 3.531365 3.836598 6.740430 2.705962 2.048110 46 H 4.207350 4.672498 5.544703 2.582346 5.136045 47 H 3.480984 4.401245 6.593741 3.918550 5.940807 48 H 4.619174 3.528295 4.881602 3.307204 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480016 6.441573 0.000000 9 N 9.223892 11.339016 7.628602 0.000000 10 C 1.319563 1.359513 5.767857 10.032201 0.000000 11 C 2.201658 1.320655 5.660843 11.374479 2.088853 12 C 2.435475 3.602588 3.348109 10.005361 3.474940 13 C 3.281367 4.363519 2.969803 10.016456 4.256125 14 C 4.615286 5.856741 2.477469 10.048953 5.712043 15 C 5.708666 6.852991 3.164539 10.350956 6.722451 16 C 4.747671 6.427116 1.301697 8.885679 6.006802 17 C 6.097449 8.073855 2.308073 7.753218 7.414554 18 C 5.302298 7.401664 1.381215 6.860056 6.610116 19 C 8.297506 10.464157 6.488059 1.157923 9.187652 20 C 5.691004 7.916364 2.466483 5.385899 6.925219 21 C 6.608423 8.853019 3.731772 4.830890 7.807084 22 C 7.329953 9.584195 4.877062 3.508247 8.427478 23 C 7.240629 9.462928 5.082482 2.596094 8.245696 24 C 6.413145 8.591659 4.250745 3.508572 7.413254 25 C 5.582404 7.775851 2.869327 4.832123 6.708368 26 C 3.968294 4.256368 4.434236 11.372189 4.565954 27 C 4.311108 4.309576 5.216730 11.585256 4.639775 28 C 5.375098 4.839163 6.565199 12.913984 5.453537 29 C 6.067540 5.298165 7.223696 13.977658 6.132591 30 C 5.829421 5.251059 6.683900 13.809437 6.076220 31 C 4.847092 4.747978 5.348171 12.569006 5.340824 32 H 2.099620 2.152030 6.400532 9.768988 1.080735 33 H 3.229964 2.150778 6.133704 12.302708 3.150000 34 H 3.214214 4.975283 1.978806 8.181417 4.336939 35 H 5.108544 6.101509 3.321213 10.943652 6.142894 36 H 6.973808 8.972811 3.350893 7.706279 8.279937 37 H 6.978760 9.172753 4.068944 5.637100 8.202087 38 H 8.164173 10.401708 5.836393 3.487564 9.233995 39 H 6.664736 8.737951 4.893308 3.488213 7.544000 40 H 5.159330 7.245637 2.520735 5.647925 6.255759 41 H 4.110596 4.391365 4.985258 10.809133 4.448996 42 H 7.004060 6.004891 8.298794 14.987963 6.940453 43 H 6.626199 5.929029 7.431460 14.701816 6.849595 44 H 3.264199 3.971167 4.035016 10.905802 4.128819 45 H 2.521370 4.196576 2.733483 9.136677 3.756069 46 H 5.583205 6.871286 2.968511 9.613261 6.584470 47 H 6.623723 7.853550 3.464663 10.531564 7.699700 48 H 6.029645 6.830780 4.169527 11.309011 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339610 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827214 3.914054 2.551035 1.534591 0.000000 16 C 5.435036 2.956859 2.518808 1.506662 2.483359 17 C 7.216307 4.762607 4.810678 3.914174 4.677908 18 C 6.680769 4.355652 4.268650 3.669759 4.344349 19 C 10.414286 8.933148 8.936955 8.922585 9.255049 20 C 7.407945 5.334001 5.287188 4.936580 5.475560 21 C 8.397062 6.366924 6.524208 6.143360 6.765331 22 C 9.283905 7.446788 7.594074 7.342840 7.879690 23 C 9.284998 7.636562 7.628425 7.536996 7.918525 24 C 8.402313 6.804359 6.607860 6.600028 6.859582 25 C 7.417921 5.607239 5.350874 5.237115 5.548922 26 C 3.205118 2.506559 1.523983 2.531169 3.006516 27 C 3.592682 3.568737 2.536957 3.623766 3.675456 28 C 4.221062 4.698756 3.806972 4.768905 4.683875 29 C 4.521348 5.054383 4.348103 5.121334 5.137505 30 C 4.214362 4.367900 3.843128 4.414495 4.679952 31 C 3.558718 3.090519 2.553833 3.112252 3.643574 32 H 3.132448 4.460836 5.181544 6.618655 7.568233 33 H 1.081515 2.856901 3.537630 4.810545 5.839992 34 H 4.348334 2.645093 1.931027 2.509861 3.072180 35 H 4.877056 2.762446 2.165316 1.092984 2.159909 36 H 8.138851 5.719196 5.868642 4.950109 5.679069 37 H 8.632477 6.514136 6.807185 6.304164 7.042583 38 H 10.122807 8.306478 8.554168 8.274276 8.860773 39 H 8.657213 7.268866 6.957052 7.080304 7.202284 40 H 6.864579 5.126794 4.638966 4.612800 4.771775 41 H 3.905921 3.820644 2.739644 3.875086 3.819093 42 H 5.344989 6.099400 5.431038 6.173128 6.106597 43 H 4.867574 5.044416 4.688194 5.085133 5.397147 44 H 2.736164 1.091211 2.188950 2.810629 4.234435 45 H 3.312049 1.091443 2.178593 2.765429 4.188951 46 H 6.001225 4.198180 2.769845 2.164863 1.091992 47 H 6.785719 4.710428 3.502155 2.169656 1.092018 48 H 5.788076 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024284 2.501933 3.721219 1.401042 22 C 5.973086 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263978 1.438171 2.789806 24 C 5.539913 4.939350 3.765104 2.455015 2.421146 25 C 4.155703 3.758865 2.487234 3.722157 1.400442 26 C 3.861025 6.236350 5.758851 10.319728 6.777570 27 C 4.886776 7.252661 6.585550 10.596687 7.417949 28 C 6.136827 8.537860 7.935595 11.943997 8.799309 29 C 6.574816 8.974336 8.560677 12.968156 9.573893 30 C 5.854476 8.179302 7.946962 12.750414 9.092515 31 C 4.506565 6.813936 6.585651 11.490607 7.752113 32 H 6.802516 8.040206 7.144457 9.017732 7.252874 33 H 5.688177 7.593834 7.199240 11.311091 8.077941 34 H 2.489656 4.245345 3.229476 7.127358 3.830093 35 H 2.120816 4.259075 4.328701 9.803644 5.703609 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818101 2.734919 2.724659 4.588576 2.160809 38 H 6.861879 5.068450 4.649428 2.673531 3.405619 39 H 6.185300 5.879602 4.636446 2.673579 3.405806 40 H 3.776266 4.027372 2.685755 4.597609 2.150683 41 H 4.924988 7.180651 6.337447 9.864251 6.984474 42 H 7.639958 10.041080 9.638794 13.993259 10.647315 43 H 6.488259 8.719939 8.630992 13.624735 9.850614 44 H 3.343060 5.069841 4.941481 9.816761 6.063048 45 H 2.571591 3.923337 3.505720 8.052934 4.429362 46 H 2.756876 4.791200 4.174180 8.554074 5.068728 47 H 2.695096 4.494712 4.395899 9.427063 5.581315 48 H 3.437675 5.711734 5.399215 10.229454 6.521074 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086710 9.048637 7.955520 6.740549 27 C 8.739256 9.657349 9.422893 8.216249 7.123846 28 C 10.121162 11.043242 10.791138 9.566160 8.494223 29 C 10.854870 11.876022 11.752660 10.585994 9.433928 30 C 10.305435 11.423964 11.461891 10.391379 9.153684 31 C 8.942459 10.082131 10.175711 9.154146 7.887161 32 H 8.052834 8.508234 8.217649 7.430071 6.913281 33 H 9.089781 10.064318 10.128990 9.234414 8.167884 34 H 5.155293 6.041800 5.873062 4.756865 3.574015 35 H 6.798169 8.069720 8.394611 7.545770 6.169703 36 H 2.924860 4.245390 5.261169 5.279947 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327033 9.130464 8.762333 7.500609 6.509455 42 H 11.934175 12.945732 12.796257 11.610224 10.478380 43 H 11.013349 12.183931 12.307569 11.286195 10.016487 44 H 7.009616 8.170363 8.489749 7.732866 6.498036 45 H 5.364672 6.456000 6.741529 6.029065 4.846574 46 H 6.425517 7.411204 7.280529 6.125457 4.894047 47 H 6.780665 7.934341 8.076059 7.110886 5.798620 48 H 7.825750 8.926613 8.916062 7.805499 6.523655 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533710 5.463787 6.245535 7.015959 7.070906 33 H 3.044636 3.538581 3.906611 3.883861 3.429607 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065930 36 H 7.287404 8.326649 9.605400 10.008493 9.166984 37 H 8.326591 9.166338 10.530292 11.147902 10.474751 38 H 10.060631 10.676281 12.062403 12.863782 12.365110 39 H 8.192166 8.270674 9.572470 10.686739 10.632401 40 H 5.931083 6.198574 7.549430 8.541086 8.353926 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990340 4.917409 4.969040 4.034870 45 H 3.457243 4.471193 5.688340 6.113747 5.417499 46 H 3.347501 3.694304 4.800453 5.516758 5.290110 47 H 4.007645 4.731053 5.656807 5.990284 5.435598 48 H 2.667871 3.178205 3.938812 4.281178 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376760 0.000000 33 H 2.972138 4.165173 0.000000 34 H 4.434431 4.965678 4.924729 0.000000 35 H 2.796609 7.125236 4.720580 3.515379 0.000000 36 H 7.805718 8.861372 8.518340 5.286020 5.201890 37 H 9.093221 8.517856 9.254921 5.684321 6.805396 38 H 11.009675 9.276754 10.904632 7.065836 8.938816 39 H 9.467818 7.465418 9.520259 5.037397 8.088551 40 H 7.143682 6.519239 7.580929 2.783251 5.628342 41 H 3.371838 5.125026 4.127410 3.185704 4.516304 42 H 3.388287 7.774415 4.645872 6.937068 6.028440 43 H 2.134542 7.864211 3.942678 6.556791 4.534061 44 H 2.799576 5.165053 2.694546 3.631016 2.580163 45 H 4.099090 4.604312 3.798727 2.525932 3.094544 46 H 4.288564 7.319550 6.176990 2.624391 3.062927 47 H 4.442129 8.545720 6.759415 3.894361 2.514835 48 H 3.111807 7.776601 5.647078 3.725744 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304740 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753633 4.298166 4.959714 2.479219 0.000000 41 H 8.257426 8.866797 10.172381 7.450306 5.536654 42 H 11.070702 12.230988 13.937832 11.671969 9.566214 43 H 9.655727 11.096953 13.091854 11.581479 9.261042 44 H 5.955905 7.009081 8.972967 8.261272 6.070340 45 H 4.829101 5.474486 7.277456 6.600830 4.538116 46 H 5.804378 6.861120 8.438420 6.353614 4.009430 47 H 5.388457 6.968937 8.867633 7.527678 5.133163 48 H 6.710674 8.105501 9.918320 8.071041 5.680836 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484649 5.966345 4.506574 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522790 6.479782 6.126906 4.755446 4.377550 47 H 4.896038 6.910786 6.020252 4.915508 4.848516 48 H 3.518270 5.183743 4.622191 4.442339 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359048 0.0722508 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8944903954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000028 -0.000013 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3146 2683. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2439 2208. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000203 -0.000002965 -0.000001299 2 9 -0.000001012 -0.000001346 -0.000000239 3 9 0.000001103 0.000002915 0.000000873 4 8 0.000000416 0.000000742 0.000000347 5 7 -0.000001933 0.000000793 0.000000883 6 7 -0.000002033 0.000001357 0.000001141 7 7 -0.000002853 0.000002173 0.000001665 8 7 0.000000631 -0.000000993 -0.000000527 9 7 0.000001298 0.000001169 0.000000159 10 6 -0.000002726 0.000002314 0.000001834 11 6 -0.000002573 0.000001152 0.000001145 12 6 -0.000001550 -0.000000415 0.000000315 13 6 -0.000000015 0.000000285 0.000000003 14 6 0.000000537 -0.000001229 -0.000000607 15 6 0.000001894 -0.000000837 -0.000000839 16 6 0.000000212 -0.000001503 -0.000000848 17 6 0.000000144 -0.000002586 -0.000001082 18 6 0.000000387 -0.000001539 -0.000000720 19 6 0.000001031 0.000000898 -0.000000111 20 6 0.000000658 -0.000000925 -0.000000575 21 6 0.000000216 -0.000001416 -0.000000612 22 6 0.000000555 -0.000000991 -0.000000488 23 6 0.000000888 0.000000195 -0.000000151 24 6 0.000001364 0.000000698 0.000000016 25 6 0.000001218 0.000000124 -0.000000272 26 6 -0.000000034 0.000000414 0.000000180 27 6 0.000000549 0.000001521 0.000000394 28 6 0.000000415 0.000001861 0.000000747 29 6 0.000000101 0.000001197 0.000000422 30 6 -0.000000391 0.000000103 0.000000072 31 6 -0.000000429 -0.000000340 0.000000131 32 1 -0.000002830 0.000002975 0.000002011 33 1 -0.000002572 0.000000790 0.000001027 34 1 0.000000546 0.000000622 0.000000017 35 1 0.000000098 -0.000001763 -0.000000774 36 1 0.000000081 -0.000003326 -0.000001354 37 1 -0.000000303 -0.000002248 -0.000000880 38 1 0.000000045 -0.000001309 -0.000000593 39 1 0.000001821 0.000001569 0.000000132 40 1 0.000001507 0.000000583 -0.000000215 41 1 0.000000855 0.000002071 0.000000594 42 1 0.000000115 0.000001509 0.000000609 43 1 -0.000000838 -0.000000461 0.000000039 44 1 -0.000001827 -0.000000896 0.000000132 45 1 -0.000001474 -0.000000522 0.000000161 46 1 0.000002248 -0.000000187 -0.000000740 47 1 0.000002288 -0.000001623 -0.000001326 48 1 0.000001969 -0.000000610 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000067 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -7.73D-12 DEPred=-1.02D-11 R= 7.61D-01 Trust test= 7.61D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.17206136D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 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0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.458899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947339 6.664801 2 9 0 -2.011676 10.803070 2.889775 3 9 0 2.350243 9.529776 -0.057543 4 8 0 1.107030 8.410677 4.442001 5 7 0 1.134236 11.170538 5.057574 6 7 0 2.182607 10.901220 5.861195 7 7 0 2.702072 12.555209 4.412915 8 7 0 -0.483033 7.355950 6.490643 9 7 0 3.712655 4.225168 12.039513 10 6 0 3.095539 11.755691 5.439672 11 6 0 1.462557 12.152704 4.199083 12 6 0 -0.086740 10.392891 5.137867 13 6 0 -0.045009 9.172787 4.182602 14 6 0 -1.330227 8.307882 4.366042 15 6 0 -1.303508 7.079299 3.446892 16 6 0 -1.463213 7.860766 5.798674 17 6 0 -2.194715 7.255871 8.035743 18 6 0 -0.875992 7.013147 7.769636 19 6 0 2.938076 4.698446 11.320610 20 6 0 0.107487 6.424508 8.696825 21 6 0 -0.142980 6.372149 10.074302 22 6 0 0.779611 5.803991 10.938438 23 6 0 1.975776 5.285900 10.427743 24 6 0 2.242413 5.340322 9.055407 25 6 0 1.310191 5.907568 8.199318 26 6 0 0.060977 9.664509 2.744026 27 6 0 1.175186 9.353313 1.965692 28 6 0 1.265676 9.842703 0.671711 29 6 0 0.286414 10.641206 0.103398 30 6 0 -0.830071 10.957711 0.870902 31 6 0 -0.920390 10.467523 2.162843 32 1 0 4.075886 11.808402 5.891476 33 1 0 0.775094 12.536829 3.457788 34 1 0 0.974043 7.975493 5.303717 35 1 0 -2.195511 8.928139 4.118699 36 1 0 -2.751235 7.051328 8.938285 37 1 0 -1.057070 6.792743 10.479324 38 1 0 0.584416 5.766586 12.004077 39 1 0 3.171414 4.937554 8.667988 40 1 0 1.505834 5.947219 7.134054 41 1 0 1.965556 8.736556 2.373462 42 1 0 0.399748 11.002892 -0.911422 43 1 0 -1.629393 11.578503 0.483763 44 1 0 -0.934961 11.038167 4.903601 45 1 0 -0.171371 10.052838 6.171525 46 1 0 -0.415544 6.478921 3.655488 47 1 0 -2.191343 6.465067 3.611115 48 1 0 -1.283047 7.385936 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828164 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660603 4.226024 4.800402 0.000000 5 N 5.455281 3.838118 5.507739 2.827808 0.000000 6 N 5.987417 5.141107 6.077863 3.061663 1.348118 7 N 7.641810 5.254461 5.409438 4.440962 2.188837 8 N 2.555512 5.213985 7.458667 2.799586 4.384100 9 N 9.343841 12.639402 13.279074 9.057039 10.180073 10 C 7.260248 5.787323 5.977419 4.017291 2.082093 11 C 6.584149 3.950455 5.078051 3.766719 1.345158 12 C 4.072532 2.987900 5.803114 2.416296 1.449815 13 C 4.022201 2.863042 4.882981 1.405451 2.479355 14 C 2.842613 2.978204 5.882771 2.440607 3.840129 15 C 3.723247 3.831234 5.624571 2.928055 5.027437 16 C 1.734138 4.173686 7.184937 2.957890 4.272067 17 C 1.716966 6.252768 9.556598 5.014985 5.939362 18 C 2.539539 6.282224 8.832143 4.118085 5.355390 19 C 8.188734 11.525861 12.375365 8.027991 9.185175 20 C 3.984525 7.575255 9.555710 4.800778 6.068209 21 C 4.696681 8.645376 10.901425 6.118900 7.058568 22 C 6.071701 9.877401 11.715799 7.007546 7.969325 23 C 6.755381 10.156767 11.317771 6.807941 8.010985 24 C 6.293533 9.271133 10.030404 5.656826 7.155567 25 C 4.977564 7.949339 9.076225 4.519321 6.131915 26 C 5.240801 2.369273 3.620454 2.355725 2.961842 27 C 6.417440 3.621024 2.346354 2.650531 3.586602 28 C 7.575738 4.072241 1.343883 4.036206 4.584344 29 C 7.801798 3.615427 2.349590 4.946933 5.053993 30 C 6.868863 2.344345 3.607687 4.795049 4.629472 31 C 5.549008 1.353487 4.062822 3.679078 3.618727 32 H 8.065526 6.861437 6.600061 4.739158 3.123391 33 H 6.732177 3.330863 4.886820 4.254878 2.134256 34 H 4.165835 4.768315 5.749159 0.974487 3.208513 35 H 2.834387 2.249314 6.202165 3.358433 4.122748 36 H 2.452842 7.155906 10.634505 6.078701 6.864743 37 H 4.417748 8.636854 11.407309 6.614401 7.304949 38 H 6.771129 10.732025 12.757837 8.028034 8.818101 39 H 7.120634 9.729155 9.894328 5.846643 7.485672 40 H 4.918512 7.346160 8.078787 3.670806 5.633197 41 H 6.582537 4.511700 2.585917 2.263210 3.717501 42 H 8.834256 4.505995 2.589134 5.989906 6.016351 43 H 7.291726 2.556625 4.508636 5.761144 5.359461 44 H 4.094907 2.295666 6.138465 3.359539 2.079135 45 H 3.531292 3.836594 6.740431 2.705966 2.048109 46 H 4.207385 4.672497 5.544718 2.582347 5.136043 47 H 3.481046 4.401236 6.593747 3.918550 5.940806 48 H 4.619209 3.528292 4.881606 3.307199 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480043 6.441595 0.000000 9 N 9.224009 11.339130 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032324 0.000000 11 C 2.201658 1.320655 5.660867 11.374582 2.088853 12 C 2.435474 3.602588 3.348143 10.005445 3.474940 13 C 3.281376 4.363516 2.969817 10.016488 4.256132 14 C 4.615288 5.856741 2.477467 10.048949 5.712046 15 C 5.708672 6.852989 3.164512 10.350898 6.722456 16 C 4.747660 6.427108 1.301697 8.885678 6.006791 17 C 6.097391 8.073808 2.308074 7.753216 7.414495 18 C 5.302291 7.401660 1.381215 6.860055 6.610107 19 C 8.297611 10.464257 6.488058 1.157923 9.187760 20 C 5.691034 7.916391 2.466482 5.385898 6.925244 21 C 6.608412 8.853014 3.731771 4.830890 7.807069 22 C 7.329975 9.584219 4.877061 3.508247 8.427495 23 C 7.240716 9.463008 5.082481 2.596094 8.245782 24 C 6.413279 8.591776 4.250744 3.508571 7.413388 25 C 5.582517 7.775945 2.869327 4.832122 6.708477 26 C 3.968313 4.256374 4.434245 11.372214 4.565974 27 C 4.311132 4.309572 5.216736 11.585271 4.639796 28 C 5.375125 4.839166 6.565203 12.913998 5.453565 29 C 6.067568 5.298183 7.223701 13.977679 6.132623 30 C 5.829446 5.251084 6.683906 13.809467 6.076252 31 C 4.847112 4.747998 5.348179 12.569038 5.340849 32 H 2.099620 2.152030 6.400553 9.769122 1.080735 33 H 3.229965 2.150778 6.133726 12.302804 3.150000 34 H 3.214232 4.975279 1.978812 8.181436 4.336948 35 H 5.108548 6.101517 3.321217 10.943659 6.142900 36 H 6.973733 8.972749 3.350893 7.706275 8.279860 37 H 6.978697 9.172703 4.068943 5.637101 8.202018 38 H 8.164170 10.401712 5.836392 3.487564 9.233987 39 H 6.664919 8.738112 4.893307 3.488211 7.544189 40 H 5.159488 7.245765 2.520732 5.647925 6.255912 41 H 4.110616 4.391348 4.985262 10.809141 4.449009 42 H 7.004089 6.004910 8.298798 14.987983 6.940489 43 H 6.626223 5.929062 7.431467 14.701850 6.849628 44 H 3.264195 3.971170 4.035055 10.905895 4.128818 45 H 2.521362 4.196575 2.733528 9.136776 3.756063 46 H 5.583212 6.871281 2.968474 9.613184 6.584475 47 H 6.623726 7.853548 3.464632 10.531488 7.699704 48 H 6.029653 6.830779 4.169503 11.308952 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339601 1.550137 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956856 2.518807 1.506662 2.483359 17 C 7.216271 4.762577 4.810665 3.914175 4.677925 18 C 6.680771 4.355662 4.268652 3.669757 4.344337 19 C 10.414378 8.933226 8.936984 8.922581 9.254995 20 C 7.407977 5.334038 5.287201 4.936577 5.475532 21 C 8.397069 6.366940 6.524209 6.143358 6.765313 22 C 9.283936 7.446824 7.594083 7.342838 7.879661 23 C 9.285074 7.636630 7.628450 7.536992 7.918476 24 C 8.402416 6.804448 6.607897 6.600023 6.859521 25 C 7.418007 5.607319 5.350909 5.237110 5.548868 26 C 3.205110 2.506558 1.523983 2.531170 3.006517 27 C 3.592660 3.568735 2.536958 3.623769 3.675462 28 C 4.221045 4.698753 3.806972 4.768907 4.683880 29 C 4.521346 5.054382 4.348103 5.121334 5.137508 30 C 4.214373 4.367900 3.843128 4.414494 4.679951 31 C 3.558728 3.090520 2.553833 3.112250 3.643573 32 H 3.132448 4.460836 5.181553 6.618659 7.568242 33 H 1.081515 2.856903 3.537613 4.810540 5.839977 34 H 4.348327 2.645104 1.931030 2.509856 3.072165 35 H 4.877063 2.762448 2.165317 1.092984 2.159909 36 H 8.138803 5.719157 5.868625 4.950110 5.679092 37 H 8.632446 6.514121 6.807171 6.304163 7.042580 38 H 10.122824 8.306502 8.554171 8.274274 8.860750 39 H 8.657349 7.268977 6.957102 7.080299 7.202211 40 H 6.864689 5.126894 4.639016 4.612793 4.771705 41 H 3.905888 3.820641 2.739645 3.875091 3.819101 42 H 5.344987 6.099399 5.431038 6.173129 6.106600 43 H 4.867593 5.044417 4.688193 5.085131 5.397145 44 H 2.736170 1.091211 2.188949 2.810633 4.234438 45 H 3.312051 1.091443 2.178594 2.765427 4.188949 46 H 6.001214 4.198180 2.769848 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788067 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501934 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319751 6.777579 27 C 4.886778 7.252656 6.585551 10.596701 7.417953 28 C 6.136828 8.537855 7.935595 11.944009 8.799313 29 C 6.574816 8.974329 8.560678 12.968175 9.573899 30 C 5.854474 8.179291 7.946963 12.750440 9.092525 31 C 4.506562 6.813924 6.585652 11.490636 7.752123 32 H 6.802504 8.040140 7.144442 9.017848 7.252895 33 H 5.688174 7.593810 7.199248 11.311176 8.077974 34 H 2.489651 4.245333 3.229473 7.127375 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818102 2.734924 2.724660 4.588577 2.160808 38 H 6.861881 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776261 4.027367 2.685752 4.597609 2.150682 41 H 4.924992 7.180648 6.337447 9.864258 6.984476 42 H 7.639958 10.041073 9.638794 13.993275 10.647320 43 H 6.488255 8.719927 8.630993 13.624765 9.850624 44 H 3.343065 5.069818 4.941500 9.816847 6.063093 45 H 2.571586 3.923296 3.505734 8.053027 4.429410 46 H 2.756874 4.791214 4.174162 8.554002 5.068688 47 H 2.695099 4.494742 4.395888 9.426993 5.581282 48 H 3.437675 5.711749 5.399204 10.229399 6.521047 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086716 9.048656 7.955550 6.740575 27 C 8.739248 9.657346 9.422903 8.216272 7.123867 28 C 10.121155 11.043239 10.791148 9.566180 8.494242 29 C 10.854868 11.876025 11.752674 10.586017 9.433948 30 C 10.305438 11.423974 11.461912 10.391407 9.153707 31 C 8.942463 10.082143 10.175735 9.154176 7.887187 32 H 8.052808 8.508243 8.217738 7.430218 6.913397 33 H 9.089796 10.064355 10.129061 9.234504 8.167958 34 H 5.155283 6.041797 5.873077 4.756897 3.574048 35 H 6.798175 8.069727 8.394617 7.545773 6.169705 36 H 2.924862 4.245390 5.261165 5.279941 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149382 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327021 9.130455 8.762339 7.500629 6.509476 42 H 11.934172 12.945734 12.796270 11.610245 10.478398 43 H 11.013355 12.183945 12.307593 11.286224 10.016509 44 H 7.009645 8.170411 8.489824 7.732958 6.498116 45 H 5.364695 6.456045 6.741612 6.029173 4.846673 46 H 6.425486 7.411159 7.280464 6.125379 4.893976 47 H 6.780650 7.934308 8.075998 7.110806 5.798548 48 H 7.825732 8.926583 8.916014 7.805440 6.523603 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533735 5.463818 6.245575 7.016002 7.070944 33 H 3.044609 3.538530 3.906560 3.883828 3.429598 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742937 4.022165 4.969705 5.021672 4.065928 36 H 7.287392 8.326642 9.605394 10.008484 9.166971 37 H 8.326577 9.166319 10.530274 11.147890 10.474743 38 H 10.060632 10.676272 12.062394 12.863781 12.365117 39 H 8.192207 8.270710 9.572501 10.686771 10.632438 40 H 5.931121 6.198610 7.549460 8.541113 8.353954 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990333 4.917400 4.969032 4.034864 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347507 3.694315 4.800464 5.516766 5.290115 47 H 4.007644 4.731057 5.656810 5.990284 5.435594 48 H 2.667870 3.178207 3.938814 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376789 0.000000 33 H 2.972134 4.165174 0.000000 34 H 4.434431 4.965690 4.924714 0.000000 35 H 2.796606 7.125242 4.720587 3.515377 0.000000 36 H 7.805702 8.861286 8.518307 5.286006 5.201890 37 H 9.093214 8.517771 9.254907 5.684296 6.805403 38 H 11.009684 9.276734 10.904659 7.065826 8.938825 39 H 9.467858 7.465631 9.520374 5.037444 8.088553 40 H 7.143714 6.519404 7.581020 2.783313 5.628340 41 H 3.371838 5.125052 4.127352 3.185704 4.516308 42 H 3.388287 7.774462 4.645841 6.937068 6.028439 43 H 2.134542 7.864250 3.942686 6.556791 4.534057 44 H 2.799572 5.165050 2.694559 3.631027 2.580170 45 H 4.099088 4.604305 3.798733 2.525950 3.094542 46 H 4.288567 7.319560 6.176970 2.624374 3.062927 47 H 4.442124 8.545726 6.759404 3.894349 2.514832 48 H 3.111806 7.776614 5.647058 3.725727 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479221 0.000000 41 H 8.257422 8.866774 10.172365 7.450341 5.536694 42 H 11.070694 12.230975 13.937830 11.671999 9.566239 43 H 9.655712 11.096949 13.091866 11.581516 9.261067 44 H 5.955872 7.009082 8.973006 8.261381 6.070433 45 H 4.829050 5.474469 7.277488 6.600960 4.538236 46 H 5.804399 6.861106 8.438381 6.353522 4.009342 47 H 5.388498 6.968947 8.867610 7.527578 5.133068 48 H 6.710696 8.105498 9.918296 8.070968 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966337 4.506569 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522804 6.479790 6.126909 4.755450 4.377550 47 H 4.896046 6.910785 6.020245 4.915512 4.848514 48 H 3.518272 5.183745 4.622189 4.442340 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934494657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000052 0.000029 -0.000030 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2122 324. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000012 -0.000002961 -0.000001171 2 9 -0.000001003 -0.000001269 -0.000000293 3 9 0.000000978 0.000002920 0.000000962 4 8 0.000000386 0.000001092 0.000000082 5 7 -0.000002182 0.000000622 0.000000796 6 7 -0.000002125 0.000001589 0.000001294 7 7 -0.000003018 0.000002102 0.000001714 8 7 0.000000624 -0.000000847 -0.000000728 9 7 0.000001285 0.000001298 0.000000152 10 6 -0.000002495 0.000002200 0.000001541 11 6 -0.000002469 0.000001313 0.000001315 12 6 -0.000001245 -0.000000124 0.000000215 13 6 -0.000000131 -0.000000433 0.000000006 14 6 0.000000532 -0.000000972 -0.000000554 15 6 0.000001816 -0.000000925 -0.000000982 16 6 0.000000580 -0.000001460 -0.000000695 17 6 0.000000183 -0.000002706 -0.000001281 18 6 0.000000465 -0.000001501 -0.000000569 19 6 0.000001120 0.000000707 -0.000000020 20 6 0.000000585 -0.000000929 -0.000000603 21 6 0.000000221 -0.000001520 -0.000000647 22 6 0.000000272 -0.000000839 -0.000000526 23 6 0.000001075 0.000000166 -0.000000172 24 6 0.000001389 0.000000736 -0.000000082 25 6 0.000001226 0.000000205 -0.000000246 26 6 0.000000054 0.000000343 0.000000188 27 6 0.000000384 0.000001489 0.000000612 28 6 0.000000693 0.000001844 0.000000488 29 6 0.000000095 0.000001169 0.000000516 30 6 -0.000000552 0.000000123 0.000000258 31 6 -0.000000449 -0.000000225 -0.000000059 32 1 -0.000002818 0.000002922 0.000002028 33 1 -0.000002600 0.000000825 0.000001149 34 1 0.000000437 0.000000464 0.000000184 35 1 0.000000166 -0.000001750 -0.000000742 36 1 -0.000000055 -0.000003287 -0.000001414 37 1 -0.000000277 -0.000002322 -0.000000852 38 1 0.000000024 -0.000001279 -0.000000538 39 1 0.000001829 0.000001585 0.000000125 40 1 0.000001566 0.000000555 -0.000000212 41 1 0.000000886 0.000002014 0.000000591 42 1 0.000000140 0.000001535 0.000000563 43 1 -0.000000786 -0.000000447 0.000000035 44 1 -0.000001908 -0.000000901 0.000000177 45 1 -0.000001482 -0.000000648 0.000000212 46 1 0.000002313 -0.000000207 -0.000000695 47 1 0.000002321 -0.000001645 -0.000001321 48 1 0.000001942 -0.000000620 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000055 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -1.46D-11 DEPred=-4.46D-11 R= 3.26D-01 Trust test= 3.26D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.89797991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481050D-03 Quartic linear search produced a step of -0.40867. Iteration 1 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 0.00000 -0.00000 1.89383 A39 1.98791 0.00000 -0.00000 0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.535017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963081 7.947306 6.664788 2 9 0 -2.011666 10.803088 2.889789 3 9 0 2.350233 9.529767 -0.057548 4 8 0 1.107024 8.410661 4.441994 5 7 0 1.134249 11.170522 5.057577 6 7 0 2.182627 10.901191 5.861185 7 7 0 2.702086 12.555191 4.412915 8 7 0 -0.483037 7.355953 6.490642 9 7 0 3.712670 4.225223 12.039527 10 6 0 3.095559 11.755660 5.439660 11 6 0 1.462566 12.152696 4.199093 12 6 0 -0.086729 10.392880 5.137873 13 6 0 -0.045010 9.172780 4.182602 14 6 0 -1.330234 8.307885 4.366041 15 6 0 -1.303527 7.079306 3.446884 16 6 0 -1.463220 7.860762 5.798670 17 6 0 -2.194728 7.255839 8.035730 18 6 0 -0.876000 7.013136 7.769630 19 6 0 2.938087 4.698489 11.320620 20 6 0 0.107483 6.424508 8.696822 21 6 0 -0.142995 6.372131 10.074297 22 6 0 0.779600 5.803988 10.938436 23 6 0 1.975782 5.285927 10.427749 24 6 0 2.242430 5.340366 9.055415 25 6 0 1.310203 5.907597 8.199323 26 6 0 0.060976 9.664508 2.744028 27 6 0 1.175180 9.353306 1.965689 28 6 0 1.265670 9.842701 0.671710 29 6 0 0.286415 10.641216 0.103405 30 6 0 -0.830065 10.957728 0.870913 31 6 0 -0.920386 10.467534 2.162851 32 1 0 4.075912 11.808361 5.891454 33 1 0 0.775097 12.536833 3.457811 34 1 0 0.974037 7.975479 5.303711 35 1 0 -2.195514 8.928150 4.118704 36 1 0 -2.751252 7.051282 8.938266 37 1 0 -1.057099 6.792701 10.479314 38 1 0 0.584397 5.766570 12.004073 39 1 0 3.171443 4.937620 8.668002 40 1 0 1.505856 5.947262 7.134060 41 1 0 1.965545 8.736539 2.373454 42 1 0 0.399749 11.002906 -0.911414 43 1 0 -1.629382 11.578529 0.483779 44 1 0 -0.934949 11.038162 4.903615 45 1 0 -0.171356 10.052821 6.171530 46 1 0 -0.415566 6.478922 3.655472 47 1 0 -2.191366 6.465079 3.611109 48 1 0 -1.283071 7.385949 2.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828179 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660608 4.226025 4.800401 0.000000 5 N 5.455307 3.838111 5.507740 2.827812 0.000000 6 N 5.987448 5.141100 6.077853 3.061660 1.348118 7 N 7.641836 5.254449 5.409439 4.440968 2.188837 8 N 2.555512 5.213981 7.458665 2.799582 4.384089 9 N 9.343841 12.639385 13.279068 9.057029 10.180033 10 C 7.260278 5.787313 5.977408 4.017291 2.082093 11 C 6.584172 3.950445 5.078061 3.766728 1.345158 12 C 4.072555 2.987898 5.803115 2.416296 1.449815 13 C 4.022211 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978206 5.882769 2.440606 3.840129 15 C 3.723232 3.831236 5.624567 2.928055 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272070 17 C 1.716966 6.252775 9.556598 5.014989 5.939380 18 C 2.539539 6.282224 8.832142 4.118084 5.355389 19 C 8.188734 11.525846 12.375360 8.027982 9.185138 20 C 3.984525 7.575249 9.555708 4.800775 6.068196 21 C 4.696681 8.645373 10.901428 6.118904 7.058569 22 C 6.071700 9.877394 11.715801 7.007547 7.969315 23 C 6.755381 10.156754 11.317767 6.807933 8.010954 24 C 6.293534 9.271118 10.030394 5.656811 7.155523 25 C 4.977566 7.949327 9.076215 4.519305 6.131876 26 C 5.240808 2.369273 3.620454 2.355725 2.961841 27 C 6.417443 3.621024 2.346354 2.650531 3.586603 28 C 7.575741 4.072242 1.343883 4.036205 4.584343 29 C 7.801803 3.615427 2.349590 4.946932 5.053989 30 C 6.868871 2.344345 3.607688 4.795048 4.629467 31 C 5.549017 1.353488 4.062822 3.679077 3.618722 32 H 8.065558 6.861427 6.600044 4.739155 3.123391 33 H 6.732195 3.330851 4.886844 4.254890 2.134255 34 H 4.165840 4.768314 5.749159 0.974487 3.208513 35 H 2.834390 2.249317 6.202164 3.358433 4.122746 36 H 2.452841 7.155915 10.634505 6.078706 6.864766 37 H 4.417746 8.636857 11.407317 6.614412 7.304967 38 H 6.771128 10.732020 12.757842 8.028038 8.818098 39 H 7.120636 9.729136 9.894312 5.846620 7.485613 40 H 4.918515 7.346146 8.078771 3.670779 5.633145 41 H 6.582538 4.511700 2.585917 2.263209 3.717505 42 H 8.834261 4.505995 2.589134 5.989905 6.016348 43 H 7.291736 2.556625 4.508636 5.761144 5.359455 44 H 4.094929 2.295665 6.138470 3.359540 2.079135 45 H 3.531321 3.836596 6.740431 2.705964 2.048109 46 H 4.207371 4.672497 5.544710 2.582346 5.136043 47 H 3.481020 4.401241 6.593745 3.918550 5.940806 48 H 4.619194 3.528292 4.881605 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480033 6.441586 0.000000 9 N 9.223963 11.339085 7.628601 0.000000 10 C 1.319563 1.359513 5.767872 10.032275 0.000000 11 C 2.201658 1.320655 5.660858 11.374541 2.088853 12 C 2.435475 3.602588 3.348129 10.005411 3.474940 13 C 3.281373 4.363517 2.969811 10.016474 4.256129 14 C 4.615288 5.856740 2.477467 10.048950 5.712045 15 C 5.708671 6.852989 3.164522 10.350920 6.722455 16 C 4.747664 6.427111 1.301697 8.885678 6.006795 17 C 6.097415 8.073828 2.308074 7.753217 7.414520 18 C 5.302295 7.401662 1.381215 6.860056 6.610112 19 C 8.297570 10.464218 6.488058 1.157923 9.187718 20 C 5.691024 7.916381 2.466482 5.385899 6.925236 21 C 6.608420 8.853020 3.731771 4.830890 7.807079 22 C 7.329969 9.584212 4.877061 3.508247 8.427492 23 C 7.240682 9.462977 5.082481 2.596094 8.245749 24 C 6.413226 8.591728 4.250744 3.508572 7.413334 25 C 5.582472 7.775906 2.869326 4.832122 6.708433 26 C 3.968306 4.256371 4.434241 11.372202 4.565966 27 C 4.311123 4.309573 5.216732 11.585262 4.639788 28 C 5.375114 4.839164 6.565201 12.913989 5.453553 29 C 6.067556 5.298174 7.223698 13.977668 6.132609 30 C 5.829436 5.251072 6.683903 13.809453 6.076238 31 C 4.847103 4.747989 5.348175 12.569024 5.340838 32 H 2.099620 2.152030 6.400546 9.769069 1.080735 33 H 3.229964 2.150778 6.133717 12.302766 3.150000 34 H 3.214227 4.975282 1.978808 8.181427 4.336947 35 H 5.108546 6.101513 3.321215 10.943656 6.142898 36 H 6.973764 8.972776 3.350893 7.706278 8.279892 37 H 6.978726 9.172728 4.068944 5.637101 8.202051 38 H 8.164175 10.401714 5.836393 3.487564 9.233995 39 H 6.664845 8.738046 4.893307 3.488212 7.544111 40 H 5.159423 7.245711 2.520733 5.647925 6.255848 41 H 4.110609 4.391355 4.985259 10.809134 4.449004 42 H 7.004077 6.004900 8.298796 14.987972 6.940473 43 H 6.626212 5.929047 7.431464 14.701835 6.849613 44 H 3.264196 3.971169 4.035039 10.905858 4.128818 45 H 2.521365 4.196575 2.733510 9.136737 3.756066 46 H 5.583210 6.871282 2.968488 9.613213 6.584473 47 H 6.623726 7.853548 3.464643 10.531516 7.699703 48 H 6.029651 6.830779 4.169512 11.308975 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435032 2.956857 2.518807 1.506662 2.483359 17 C 7.216286 4.762589 4.810670 3.914175 4.677917 18 C 6.680771 4.355659 4.268651 3.669758 4.344341 19 C 10.414341 8.933195 8.936971 8.922582 9.255015 20 C 7.407965 5.334024 5.287195 4.936578 5.475542 21 C 8.397069 6.366935 6.524209 6.143359 6.765319 22 C 9.283926 7.446811 7.594079 7.342839 7.879671 23 C 9.285045 7.636603 7.628439 7.536993 7.918495 24 C 8.402374 6.804412 6.607881 6.600025 6.859544 25 C 7.417972 5.607286 5.350894 5.237111 5.548888 26 C 3.205113 2.506558 1.523983 2.531169 3.006516 27 C 3.592668 3.568736 2.536958 3.623768 3.675459 28 C 4.221051 4.698754 3.806972 4.768906 4.683878 29 C 4.521346 5.054382 4.348103 5.121334 5.137506 30 C 4.214367 4.367900 3.843128 4.414494 4.679951 31 C 3.558723 3.090519 2.553833 3.112251 3.643573 32 H 3.132447 4.460836 5.181550 6.618658 7.568239 33 H 1.081515 2.856902 3.537619 4.810541 5.839982 34 H 4.348331 2.645100 1.931029 2.509857 3.072170 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138823 5.719173 5.868632 4.950109 5.679082 37 H 8.632463 6.514130 6.807178 6.304164 7.042581 38 H 10.122820 8.306495 8.554170 8.274275 8.860758 39 H 8.657293 7.268931 6.957080 7.080300 7.202239 40 H 6.864642 5.126852 4.638993 4.612795 4.771732 41 H 3.905902 3.820642 2.739645 3.875089 3.819098 42 H 5.344987 6.099399 5.431038 6.173128 6.106598 43 H 4.867584 5.044416 4.688193 5.085132 5.397145 44 H 2.736168 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765428 4.188950 46 H 6.001218 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092018 48 H 5.788071 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939348 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236344 5.758852 10.319740 6.777574 27 C 4.886776 7.252657 6.585550 10.596692 7.417950 28 C 6.136827 8.537856 7.935594 11.944002 8.799310 29 C 6.574816 8.974332 8.560677 12.968165 9.573895 30 C 5.854475 8.179296 7.946963 12.750428 9.092521 31 C 4.506563 6.813929 6.585652 11.490623 7.752119 32 H 6.802509 8.040168 7.144449 9.017803 7.252888 33 H 5.688175 7.593820 7.199246 11.311142 8.077962 34 H 2.489652 4.245336 3.229473 7.127366 3.830095 35 H 2.120816 4.259075 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818102 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185299 5.879600 4.636445 2.673579 3.405806 40 H 3.776263 4.027369 2.685754 4.597609 2.150682 41 H 4.924990 7.180648 6.337445 9.864252 6.984473 42 H 7.639958 10.041076 9.638793 13.993266 10.647317 43 H 6.488257 8.719933 8.630993 13.624752 9.850620 44 H 3.343062 5.069828 4.941493 9.816813 6.063075 45 H 2.571588 3.923313 3.505729 8.052990 4.429392 46 H 2.756875 4.791208 4.174169 8.554030 5.068703 47 H 2.695098 4.494728 4.395891 9.427019 5.581293 48 H 3.437675 5.711742 5.399208 10.229420 6.521057 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086713 9.048647 7.955536 6.740562 27 C 8.739251 9.657346 9.422897 8.216260 7.123856 28 C 10.121157 11.043239 10.791141 9.566169 8.494231 29 C 10.854869 11.876023 11.752666 10.586005 9.433938 30 C 10.305437 11.423970 11.461903 10.391393 9.153696 31 C 8.942462 10.082138 10.175724 9.154162 7.887175 32 H 8.052822 8.508243 8.217704 7.430159 6.913350 33 H 9.089793 10.064342 10.129033 9.234467 8.167927 34 H 5.155286 6.041797 5.873069 4.756882 3.574032 35 H 6.798173 8.069724 8.394614 7.545771 6.169704 36 H 2.924862 4.245391 5.261168 5.279944 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327025 9.130457 8.762334 7.500617 6.509465 42 H 11.934173 12.945733 12.796263 11.610234 10.478388 43 H 11.013354 12.183940 12.307583 11.286211 10.016498 44 H 7.009635 8.170393 8.489794 7.732920 6.498083 45 H 5.364688 6.456029 6.741579 6.029129 4.846632 46 H 6.425497 7.411176 7.280489 6.125409 4.894003 47 H 6.780654 7.934319 8.076020 7.110836 5.798575 48 H 7.825739 8.926594 8.916032 7.805463 6.523623 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533725 5.463805 6.245558 7.015984 7.070928 33 H 3.044619 3.538550 3.906580 3.883840 3.429600 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287397 8.326644 9.605396 10.008488 9.166977 37 H 8.326584 9.166327 10.530282 11.147896 10.474748 38 H 10.060632 10.676275 12.062397 12.863782 12.365115 39 H 8.192187 8.270691 9.572484 10.686754 10.632420 40 H 5.931102 6.198592 7.549444 8.541098 8.353940 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347503 3.694309 4.800458 5.516761 5.290112 47 H 4.007644 4.731056 5.656809 5.990284 5.435596 48 H 2.667871 3.178207 3.938813 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972134 4.165173 0.000000 34 H 4.434431 4.965688 4.924721 0.000000 35 H 2.796607 7.125240 4.720583 3.515377 0.000000 36 H 7.805709 8.861322 8.518321 5.286010 5.201890 37 H 9.093219 8.517810 9.254917 5.684306 6.805402 38 H 11.009681 9.276747 10.904652 7.065830 8.938822 39 H 9.467839 7.465544 9.520325 5.037423 8.088552 40 H 7.143698 6.519336 7.580981 2.783285 5.628340 41 H 3.371838 5.125042 4.127376 3.185704 4.516307 42 H 3.388287 7.774442 4.645852 6.937067 6.028440 43 H 2.134542 7.864233 3.942681 6.556791 4.534059 44 H 2.799574 5.165052 2.694554 3.631023 2.580166 45 H 4.099089 4.604308 3.798731 2.525943 3.094543 46 H 4.288564 7.319556 6.176976 2.624380 3.062927 47 H 4.442126 8.545724 6.759408 3.894353 2.514834 48 H 3.111806 7.776610 5.647065 3.725734 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304744 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866783 10.172370 7.450322 5.536673 42 H 11.070697 12.230981 13.937831 11.671983 9.566225 43 H 9.655719 11.096953 13.091863 11.581498 9.261054 44 H 5.955886 7.009085 8.972992 8.261335 6.070393 45 H 4.829072 5.474479 7.277477 6.600906 4.538185 46 H 5.804390 6.861111 8.438395 6.353558 4.009376 47 H 5.388480 6.968941 8.867617 7.527617 5.133105 48 H 6.710686 8.105499 9.918304 8.070996 5.680796 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522797 6.479785 6.126906 4.755448 4.377550 47 H 4.896042 6.910786 6.020248 4.915510 4.848514 48 H 3.518272 5.183744 4.622189 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939539127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000019 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2185. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2185. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000094 -0.000002839 -0.000001234 2 9 -0.000001044 -0.000001319 -0.000000267 3 9 0.000001057 0.000002915 0.000000916 4 8 0.000000451 0.000000871 0.000000224 5 7 -0.000002114 0.000000745 0.000000881 6 7 -0.000002025 0.000001450 0.000001256 7 7 -0.000002933 0.000002220 0.000001747 8 7 0.000000534 -0.000001032 -0.000000309 9 7 0.000001343 0.000001142 0.000000207 10 6 -0.000002624 0.000002224 0.000001679 11 6 -0.000002504 0.000001134 0.000001092 12 6 -0.000001451 -0.000000277 0.000000297 13 6 -0.000000016 0.000000039 0.000000082 14 6 0.000000554 -0.000001091 -0.000000699 15 6 0.000001841 -0.000000922 -0.000000918 16 6 0.000000496 -0.000001645 -0.000000711 17 6 0.000000333 -0.000002661 -0.000001128 18 6 0.000000537 -0.000001502 -0.000000914 19 6 0.000000890 0.000000972 -0.000000237 20 6 0.000000577 -0.000000879 -0.000000661 21 6 0.000000225 -0.000001431 -0.000000663 22 6 0.000000515 -0.000000946 -0.000000480 23 6 0.000001055 0.000000121 -0.000000061 24 6 0.000001319 0.000000697 0.000000002 25 6 0.000001191 0.000000155 -0.000000260 26 6 -0.000000003 0.000000387 0.000000174 27 6 0.000000533 0.000001505 0.000000458 28 6 0.000000476 0.000001907 0.000000611 29 6 0.000000092 0.000001163 0.000000491 30 6 -0.000000407 0.000000094 0.000000122 31 6 -0.000000447 -0.000000244 -0.000000015 32 1 -0.000002830 0.000002965 0.000002037 33 1 -0.000002583 0.000000804 0.000001056 34 1 0.000000495 0.000000559 0.000000076 35 1 0.000000088 -0.000001737 -0.000000760 36 1 0.000000001 -0.000003284 -0.000001366 37 1 -0.000000282 -0.000002251 -0.000000852 38 1 0.000000033 -0.000001267 -0.000000574 39 1 0.000001816 0.000001542 0.000000111 40 1 0.000001530 0.000000540 -0.000000168 41 1 0.000000873 0.000002051 0.000000612 42 1 0.000000121 0.000001509 0.000000608 43 1 -0.000000826 -0.000000472 0.000000041 44 1 -0.000001839 -0.000000920 0.000000165 45 1 -0.000001489 -0.000000571 0.000000161 46 1 0.000002278 -0.000000183 -0.000000711 47 1 0.000002302 -0.000001624 -0.000001321 48 1 0.000001957 -0.000000611 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000076 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -1.27D-11 DEPred=-1.54D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.50456697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29756 0.70244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.590095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947329 6.664797 2 9 0 -2.011671 10.803079 2.889781 3 9 0 2.350241 9.529771 -0.057543 4 8 0 1.107028 8.410671 4.442000 5 7 0 1.134239 11.170533 5.057576 6 7 0 2.182614 10.901210 5.861190 7 7 0 2.702073 12.555204 4.412913 8 7 0 -0.483036 7.355949 6.490641 9 7 0 3.712662 4.225192 12.039518 10 6 0 3.095545 11.755680 5.439664 11 6 0 1.462556 12.152703 4.199089 12 6 0 -0.086736 10.392885 5.137871 13 6 0 -0.045009 9.172783 4.182603 14 6 0 -1.330230 8.307883 4.366042 15 6 0 -1.303514 7.079301 3.446889 16 6 0 -1.463216 7.860765 5.798672 17 6 0 -2.194720 7.255861 8.035737 18 6 0 -0.875996 7.013142 7.769633 19 6 0 2.938081 4.698464 11.320613 20 6 0 0.107485 6.424507 8.696822 21 6 0 -0.142985 6.372144 10.074299 22 6 0 0.779608 5.803993 10.938437 23 6 0 1.975778 5.285911 10.427744 24 6 0 2.242417 5.340335 9.055409 25 6 0 1.310193 5.907575 8.199318 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175184 9.353309 1.965692 28 6 0 1.265675 9.842702 0.671712 29 6 0 0.286417 10.641211 0.103402 30 6 0 -0.830066 10.957719 0.870908 31 6 0 -0.920387 10.467528 2.162847 32 1 0 4.075896 11.808387 5.891462 33 1 0 0.775089 12.536833 3.457801 34 1 0 0.974039 7.975485 5.303714 35 1 0 -2.195512 8.928143 4.118699 36 1 0 -2.751242 7.051314 8.938278 37 1 0 -1.057079 6.792731 10.479319 38 1 0 0.584412 5.766586 12.004075 39 1 0 3.171422 4.937573 8.667991 40 1 0 1.505839 5.947229 7.134054 41 1 0 1.965552 8.736547 2.373460 42 1 0 0.399751 11.002899 -0.911417 43 1 0 -1.629385 11.578516 0.483770 44 1 0 -0.934958 11.038163 4.903609 45 1 0 -0.171364 10.052829 6.171528 46 1 0 -0.415550 6.478921 3.655482 47 1 0 -2.191350 6.465070 3.611113 48 1 0 -1.283055 7.385940 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828169 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455287 3.838112 5.507740 2.827811 0.000000 6 N 5.987427 5.141102 6.077857 3.061662 1.348118 7 N 7.641817 5.254451 5.409437 4.440965 2.188837 8 N 2.555513 5.213984 7.458664 2.799584 4.384097 9 N 9.343841 12.639394 13.279067 9.057033 10.180056 10 C 7.260257 5.787314 5.977411 4.017290 2.082093 11 C 6.584153 3.950446 5.078057 3.766724 1.345158 12 C 4.072537 2.987899 5.803115 2.416296 1.449815 13 C 4.022203 2.863042 4.882980 1.405451 2.479356 14 C 2.842613 2.978206 5.882769 2.440607 3.840129 15 C 3.723243 3.831238 5.624568 2.928054 5.027438 16 C 1.734138 4.173687 7.184935 2.957889 4.272067 17 C 1.716966 6.252770 9.556596 5.014985 5.939366 18 C 2.539539 6.282224 8.832141 4.118083 5.355389 19 C 8.188734 11.525853 12.375359 8.027985 9.185159 20 C 3.984525 7.575252 9.555707 4.800776 6.068204 21 C 4.696681 8.645373 10.901423 6.118899 7.058565 22 C 6.071701 9.877396 11.715796 7.007543 7.969318 23 C 6.755381 10.156761 11.317766 6.807936 8.010972 24 C 6.293534 9.271127 10.030398 5.656820 7.155552 25 C 4.977565 7.949335 9.076220 4.519315 6.131903 26 C 5.240802 2.369273 3.620454 2.355725 2.961841 27 C 6.417440 3.621024 2.346354 2.650531 3.586603 28 C 7.575738 4.072242 1.343883 4.036205 4.584344 29 C 7.801800 3.615427 2.349590 4.946933 5.053991 30 C 6.868865 2.344345 3.607688 4.795048 4.629468 31 C 5.549011 1.353488 4.062822 3.679077 3.618723 32 H 8.065537 6.861429 6.600049 4.739155 3.123391 33 H 6.732178 3.330852 4.886836 4.254885 2.134255 34 H 4.165835 4.768315 5.749158 0.974487 3.208517 35 H 2.834388 2.249317 6.202163 3.358433 4.122747 36 H 2.452842 7.155908 10.634504 6.078701 6.864748 37 H 4.417747 8.636853 11.407308 6.614402 7.304952 38 H 6.771128 10.732020 12.757835 8.028032 8.818095 39 H 7.120635 9.729148 9.894320 5.846634 7.485653 40 H 4.918514 7.346157 8.078781 3.670797 5.633183 41 H 6.582535 4.511701 2.585917 2.263209 3.717505 42 H 8.834257 4.505995 2.589134 5.989905 6.016349 43 H 7.291730 2.556625 4.508636 5.761144 5.359456 44 H 4.094909 2.295665 6.138470 3.359539 2.079135 45 H 3.531300 3.836596 6.740431 2.705963 2.048109 46 H 4.207382 4.672499 5.544713 2.582346 5.136042 47 H 3.481039 4.401242 6.593745 3.918549 5.940806 48 H 4.619204 3.528296 4.881605 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480042 6.441593 0.000000 9 N 9.223990 11.339112 7.628601 0.000000 10 C 1.319563 1.359513 5.767879 10.032305 0.000000 11 C 2.201658 1.320655 5.660865 11.374565 2.088853 12 C 2.435474 3.602588 3.348138 10.005429 3.474940 13 C 3.281375 4.363516 2.969814 10.016480 4.256130 14 C 4.615289 5.856740 2.477466 10.048948 5.712045 15 C 5.708671 6.852988 3.164514 10.350905 6.722455 16 C 4.747662 6.427108 1.301697 8.885677 6.006792 17 C 6.097400 8.073814 2.308074 7.753217 7.414505 18 C 5.302294 7.401661 1.381215 6.860055 6.610110 19 C 8.297595 10.464242 6.488058 1.157923 9.187744 20 C 5.691032 7.916389 2.466482 5.385898 6.925243 21 C 6.608414 8.853015 3.731771 4.830890 7.807072 22 C 7.329971 9.584215 4.877061 3.508247 8.427493 23 C 7.240703 9.462997 5.082480 2.596094 8.245771 24 C 6.413262 8.591762 4.250744 3.508571 7.413371 25 C 5.582504 7.775935 2.869327 4.832122 6.708465 26 C 3.968309 4.256370 4.434242 11.372207 4.565967 27 C 4.311127 4.309572 5.216733 11.585264 4.639790 28 C 5.375119 4.839162 6.565201 12.913991 5.453556 29 C 6.067560 5.298174 7.223699 13.977672 6.132612 30 C 5.829439 5.251073 6.683905 13.809459 6.076241 31 C 4.847106 4.747990 5.348178 12.569030 5.340840 32 H 2.099620 2.152030 6.400553 9.769102 1.080735 33 H 3.229964 2.150778 6.133723 12.302787 3.150000 34 H 3.214234 4.975284 1.978809 8.181430 4.336951 35 H 5.108547 6.101514 3.321216 10.943657 6.142899 36 H 6.973744 8.972757 3.350893 7.706277 8.279872 37 H 6.978705 9.172709 4.068943 5.637101 8.202028 38 H 8.164168 10.401709 5.836392 3.487564 9.233987 39 H 6.664896 8.738093 4.893307 3.488211 7.544165 40 H 5.159471 7.245752 2.520733 5.647925 6.255895 41 H 4.110613 4.391352 4.985260 10.809135 4.449006 42 H 7.004081 6.004901 8.298796 14.987975 6.940477 43 H 6.626215 5.929049 7.431466 14.701841 6.849616 44 H 3.264196 3.971170 4.035047 10.905876 4.128819 45 H 2.521363 4.196575 2.733521 9.136756 3.756065 46 H 5.583211 6.871280 2.968477 9.613193 6.584472 47 H 6.623726 7.853547 3.464633 10.531496 7.699702 48 H 6.029652 6.830778 4.169505 11.308959 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956855 2.518806 1.506662 2.483360 17 C 7.216274 4.762578 4.810665 3.914175 4.677922 18 C 6.680770 4.355659 4.268650 3.669757 4.344338 19 C 10.414363 8.933211 8.936977 8.922581 9.255001 20 C 7.407972 5.334031 5.287198 4.936577 5.475534 21 C 8.397066 6.366934 6.524207 6.143358 6.765314 22 C 9.283929 7.446815 7.594079 7.342837 7.879664 23 C 9.285062 7.636617 7.628444 7.536992 7.918482 24 C 8.402403 6.804434 6.607890 6.600023 6.859528 25 C 7.417997 5.607307 5.350903 5.237110 5.548873 26 C 3.205111 2.506558 1.523983 2.531169 3.006517 27 C 3.592665 3.568736 2.536958 3.623768 3.675459 28 C 4.221049 4.698754 3.806972 4.768906 4.683879 29 C 4.521345 5.054382 4.348103 5.121334 5.137508 30 C 4.214367 4.367900 3.843128 4.414494 4.679953 31 C 3.558723 3.090519 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181551 6.618658 7.568239 33 H 1.081515 2.856902 3.537616 4.810540 5.839980 34 H 4.348333 2.645104 1.931029 2.509855 3.072164 35 H 4.877060 2.762448 2.165316 1.092984 2.159909 36 H 8.138807 5.719160 5.868626 4.950109 5.679089 37 H 8.632448 6.514119 6.807171 6.304162 7.042580 38 H 10.122817 8.306494 8.554167 8.274273 8.860752 39 H 8.657333 7.268960 6.957093 7.080299 7.202219 40 H 6.864678 5.126881 4.639009 4.612794 4.771712 41 H 3.905898 3.820642 2.739645 3.875089 3.819097 42 H 5.344986 6.099399 5.431038 6.173129 6.106600 43 H 4.867585 5.044416 4.688193 5.085132 5.397147 44 H 2.736169 1.091211 2.188950 2.810632 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188949 46 H 6.001215 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236340 5.758851 10.319745 6.777576 27 C 4.886776 7.252654 6.585549 10.596694 7.417950 28 C 6.136826 8.537854 7.935593 11.944003 8.799310 29 C 6.574815 8.974329 8.560676 12.968168 9.573896 30 C 5.854474 8.179292 7.946962 12.750433 9.092522 31 C 4.506562 6.813925 6.585651 11.490629 7.752121 32 H 6.802506 8.040152 7.144447 9.017832 7.252896 33 H 5.688172 7.593809 7.199246 11.311162 8.077968 34 H 2.489650 4.245332 3.229472 7.127370 3.830096 35 H 2.120816 4.259075 4.328703 9.803648 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027368 2.685753 4.597608 2.150682 41 H 4.924989 7.180646 6.337444 9.864252 6.984472 42 H 7.639957 10.041073 9.638792 13.993269 10.647317 43 H 6.488256 8.719929 8.630992 13.624758 9.850622 44 H 3.343060 5.069817 4.941494 9.816830 6.063083 45 H 2.571585 3.923300 3.505730 8.053009 4.429401 46 H 2.756875 4.791212 4.174163 8.554011 5.068692 47 H 2.695099 4.494737 4.395888 9.427001 5.581283 48 H 3.437675 5.711747 5.399205 10.229406 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038292 9.086712 9.048651 7.955544 6.740570 27 C 8.739246 9.657343 9.422898 8.216266 7.123862 28 C 10.121153 11.043236 10.791143 9.566174 8.494237 29 C 10.854866 11.876021 11.752669 10.586011 9.433943 30 C 10.305435 11.423970 11.461907 10.391401 9.153703 31 C 8.942461 10.082138 10.175729 9.154171 7.887183 32 H 8.052814 8.508243 8.217727 7.430201 6.913385 33 H 9.089791 10.064346 10.129050 9.234492 8.167949 34 H 5.155281 6.041794 5.873072 4.756891 3.574042 35 H 6.798174 8.069726 8.394616 7.545772 6.169704 36 H 2.924863 4.245391 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130452 8.762334 7.500623 6.509470 42 H 11.934170 12.945731 12.796265 11.610239 10.478394 43 H 11.013353 12.183941 12.307587 11.286219 10.016505 44 H 7.009636 8.170399 8.489809 7.732942 6.498103 45 H 5.364687 6.456034 6.741596 6.029155 4.846656 46 H 6.425489 7.411164 7.280471 6.125388 4.893983 47 H 6.780650 7.934311 8.076004 7.110814 5.798554 48 H 7.825733 8.926586 8.916019 7.805446 6.523609 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463809 6.245563 7.015988 7.070932 33 H 3.044615 3.538543 3.906573 3.883835 3.429598 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021671 4.065928 36 H 7.287392 8.326641 9.605393 10.008484 9.166972 37 H 8.326577 9.166319 10.530274 11.147889 10.474743 38 H 10.060629 10.676269 12.062391 12.863778 12.365113 39 H 8.192199 8.270702 9.572494 10.686764 10.632431 40 H 5.931115 6.198603 7.549454 8.541108 8.353950 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347505 3.694311 4.800461 5.516764 5.290114 47 H 4.007645 4.731056 5.656810 5.990285 5.435597 48 H 2.667871 3.178206 3.938814 4.281180 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972132 4.165174 0.000000 34 H 4.434431 4.965693 4.924721 0.000000 35 H 2.796607 7.125241 4.720583 3.515376 0.000000 36 H 7.805704 8.861300 8.518307 5.286006 5.201890 37 H 9.093213 8.517785 9.254905 5.684297 6.805402 38 H 11.009679 9.276737 10.904650 7.065825 8.938824 39 H 9.467851 7.465605 9.520360 5.037436 8.088553 40 H 7.143709 6.519386 7.581011 2.783304 5.628340 41 H 3.371838 5.125045 4.127368 3.185703 4.516306 42 H 3.388287 7.774447 4.645848 6.937067 6.028439 43 H 2.134542 7.864236 3.942680 6.556791 4.534058 44 H 2.799574 5.165052 2.694557 3.631026 2.580168 45 H 4.099089 4.604307 3.798732 2.525947 3.094543 46 H 4.288567 7.319556 6.176973 2.624372 3.062927 47 H 4.442127 8.545724 6.759406 3.894346 2.514834 48 H 3.111808 7.776610 5.647063 3.725727 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866773 10.172363 7.450332 5.536686 42 H 11.070694 12.230975 13.937826 11.671992 9.566234 43 H 9.655714 11.096949 13.091862 11.581509 9.261064 44 H 5.955871 7.009076 8.972994 8.261363 6.070419 45 H 4.829055 5.474468 7.277478 6.600939 4.538218 46 H 5.804396 6.861107 8.438385 6.353532 4.009351 47 H 5.388492 6.968945 8.867612 7.527588 5.133077 48 H 6.710693 8.105498 9.918298 8.070977 5.680778 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479788 6.126909 4.755449 4.377548 47 H 4.896042 6.910787 6.020250 4.915511 4.848513 48 H 3.518270 5.183746 4.622192 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938839331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000011 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3479 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000084 -0.000002954 -0.000001233 2 9 -0.000000957 -0.000001336 -0.000000291 3 9 0.000001055 0.000002902 0.000000898 4 8 0.000000492 0.000000844 0.000000215 5 7 -0.000002025 0.000000872 0.000000954 6 7 -0.000002062 0.000001294 0.000001100 7 7 -0.000002937 0.000002217 0.000001809 8 7 0.000000527 -0.000000778 -0.000000610 9 7 0.000001278 0.000001237 0.000000147 10 6 -0.000002635 0.000002304 0.000001642 11 6 -0.000002504 0.000001067 0.000001140 12 6 -0.000001421 -0.000000235 0.000000341 13 6 -0.000000186 -0.000000017 -0.000000000 14 6 0.000000551 -0.000001051 -0.000000578 15 6 0.000001817 -0.000000864 -0.000000856 16 6 0.000000479 -0.000001689 -0.000000794 17 6 0.000000113 -0.000002651 -0.000001133 18 6 0.000000421 -0.000001569 -0.000000714 19 6 0.000001138 0.000000780 -0.000000000 20 6 0.000000640 -0.000000919 -0.000000552 21 6 0.000000167 -0.000001468 -0.000000611 22 6 0.000000348 -0.000000891 -0.000000481 23 6 0.000001005 0.000000175 -0.000000205 24 6 0.000001378 0.000000729 -0.000000050 25 6 0.000001256 0.000000173 -0.000000298 26 6 -0.000000009 0.000000444 0.000000146 27 6 0.000000522 0.000001476 0.000000476 28 6 0.000000533 0.000001867 0.000000617 29 6 0.000000078 0.000001197 0.000000447 30 6 -0.000000426 0.000000104 0.000000207 31 6 -0.000000516 -0.000000224 0.000000016 32 1 -0.000002823 0.000002946 0.000002022 33 1 -0.000002600 0.000000832 0.000001050 34 1 0.000000518 0.000000551 0.000000114 35 1 0.000000144 -0.000001747 -0.000000753 36 1 0.000000027 -0.000003304 -0.000001381 37 1 -0.000000273 -0.000002307 -0.000000874 38 1 0.000000033 -0.000001308 -0.000000543 39 1 0.000001838 0.000001580 0.000000124 40 1 0.000001540 0.000000569 -0.000000198 41 1 0.000000870 0.000002034 0.000000601 42 1 0.000000129 0.000001518 0.000000593 43 1 -0.000000807 -0.000000457 0.000000042 44 1 -0.000001857 -0.000000924 0.000000152 45 1 -0.000001488 -0.000000567 0.000000175 46 1 0.000002282 -0.000000201 -0.000000727 47 1 0.000002305 -0.000001635 -0.000001332 48 1 0.000001957 -0.000000619 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000026 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 0.00D+00 DEPred=-2.59D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.31827440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 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0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.824126D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963082 7.947305 6.664789 2 9 0 -2.011666 10.803090 2.889789 3 9 0 2.350232 9.529767 -0.057548 4 8 0 1.107024 8.410660 4.441994 5 7 0 1.134250 11.170521 5.057576 6 7 0 2.182628 10.901189 5.861183 7 7 0 2.702088 12.555188 4.412913 8 7 0 -0.483038 7.355953 6.490642 9 7 0 3.712671 4.225227 12.039529 10 6 0 3.095561 11.755658 5.439658 11 6 0 1.462568 12.152693 4.199091 12 6 0 -0.086728 10.392879 5.137873 13 6 0 -0.045010 9.172780 4.182602 14 6 0 -1.330235 8.307885 4.366042 15 6 0 -1.303529 7.079307 3.446883 16 6 0 -1.463221 7.860761 5.798670 17 6 0 -2.194729 7.255837 8.035729 18 6 0 -0.876000 7.013135 7.769631 19 6 0 2.938088 4.698491 11.320621 20 6 0 0.107483 6.424508 8.696822 21 6 0 -0.142998 6.372126 10.074297 22 6 0 0.779598 5.803983 10.938436 23 6 0 1.975782 5.285929 10.427750 24 6 0 2.242432 5.340372 9.055417 25 6 0 1.310205 5.907603 8.199324 26 6 0 0.060975 9.664508 2.744029 27 6 0 1.175179 9.353306 1.965689 28 6 0 1.265670 9.842701 0.671710 29 6 0 0.286415 10.641218 0.103405 30 6 0 -0.830065 10.957729 0.870914 31 6 0 -0.920386 10.467535 2.162852 32 1 0 4.075914 11.808358 5.891452 33 1 0 0.775099 12.536830 3.457808 34 1 0 0.974037 7.975478 5.303711 35 1 0 -2.195514 8.928151 4.118705 36 1 0 -2.751253 7.051281 8.938266 37 1 0 -1.057104 6.792691 10.479313 38 1 0 0.584392 5.766562 12.004073 39 1 0 3.171448 4.937631 8.668004 40 1 0 1.505861 5.947271 7.134062 41 1 0 1.965544 8.736538 2.373454 42 1 0 0.399749 11.002908 -0.911414 43 1 0 -1.629382 11.578531 0.483780 44 1 0 -0.934948 11.038161 4.903616 45 1 0 -0.171355 10.052821 6.171530 46 1 0 -0.415568 6.478922 3.655471 47 1 0 -2.191368 6.465080 3.611109 48 1 0 -1.283074 7.385951 2.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828180 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660609 4.226025 4.800401 0.000000 5 N 5.455308 3.838111 5.507738 2.827811 0.000000 6 N 5.987449 5.141100 6.077851 3.061660 1.348118 7 N 7.641837 5.254448 5.409436 4.440967 2.188837 8 N 2.555512 5.213981 7.458665 2.799583 4.384089 9 N 9.343842 12.639385 13.279068 9.057029 10.180031 10 C 7.260279 5.787312 5.977406 4.017291 2.082093 11 C 6.584173 3.950444 5.078057 3.766726 1.345158 12 C 4.072556 2.987899 5.803115 2.416296 1.449815 13 C 4.022211 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978206 5.882770 2.440607 3.840129 15 C 3.723231 3.831236 5.624568 2.928056 5.027438 16 C 1.734138 4.173689 7.184935 2.957890 4.272070 17 C 1.716966 6.252776 9.556598 5.014989 5.939381 18 C 2.539539 6.282224 8.832142 4.118085 5.355390 19 C 8.188734 11.525845 12.375360 8.027983 9.185137 20 C 3.984525 7.575250 9.555708 4.800776 6.068196 21 C 4.696680 8.645375 10.901430 6.118906 7.058572 22 C 6.071700 9.877395 11.715803 7.007548 7.969318 23 C 6.755382 10.156754 11.317767 6.807934 8.010953 24 C 6.293535 9.271116 10.030393 5.656809 7.155518 25 C 4.977567 7.949326 9.076214 4.519304 6.131872 26 C 5.240808 2.369273 3.620454 2.355725 2.961840 27 C 6.417443 3.621024 2.346354 2.650530 3.586601 28 C 7.575741 4.072242 1.343883 4.036205 4.584342 29 C 7.801804 3.615427 2.349590 4.946932 5.053988 30 C 6.868872 2.344345 3.607688 4.795048 4.629466 31 C 5.549018 1.353487 4.062822 3.679077 3.618721 32 H 8.065559 6.861427 6.600042 4.739155 3.123391 33 H 6.732196 3.330850 4.886840 4.254888 2.134255 34 H 4.165841 4.768315 5.749158 0.974487 3.208512 35 H 2.834389 2.249317 6.202164 3.358433 4.122746 36 H 2.452841 7.155915 10.634506 6.078706 6.864767 37 H 4.417746 8.636860 11.407320 6.614415 7.304975 38 H 6.771127 10.732022 12.757844 8.028040 8.818102 39 H 7.120637 9.729134 9.894310 5.846618 7.485605 40 H 4.918516 7.346143 8.078768 3.670775 5.633137 41 H 6.582538 4.511701 2.585917 2.263209 3.717504 42 H 8.834262 4.505995 2.589134 5.989905 6.016346 43 H 7.291737 2.556625 4.508636 5.761144 5.359454 44 H 4.094930 2.295665 6.138470 3.359540 2.079135 45 H 3.531323 3.836596 6.740430 2.705964 2.048109 46 H 4.207371 4.672496 5.544710 2.582347 5.136043 47 H 3.481019 4.401241 6.593745 3.918550 5.940806 48 H 4.619193 3.528292 4.881606 3.307203 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480033 6.441586 0.000000 9 N 9.223961 11.339083 7.628601 0.000000 10 C 1.319563 1.359513 5.767872 10.032273 0.000000 11 C 2.201658 1.320655 5.660857 11.374539 2.088853 12 C 2.435474 3.602588 3.348129 10.005410 3.474939 13 C 3.281373 4.363516 2.969811 10.016474 4.256129 14 C 4.615288 5.856740 2.477468 10.048950 5.712045 15 C 5.708671 6.852988 3.164523 10.350922 6.722455 16 C 4.747665 6.427111 1.301697 8.885678 6.006796 17 C 6.097417 8.073830 2.308074 7.753218 7.414522 18 C 5.302296 7.401663 1.381215 6.860056 6.610113 19 C 8.297568 10.464216 6.488058 1.157923 9.187716 20 C 5.691024 7.916382 2.466482 5.385899 6.925236 21 C 6.608424 8.853024 3.731772 4.830890 7.807084 22 C 7.329973 9.584216 4.877062 3.508247 8.427495 23 C 7.240681 9.462976 5.082481 2.596094 8.245748 24 C 6.413220 8.591723 4.250744 3.508571 7.413328 25 C 5.582466 7.775901 2.869326 4.832122 6.708427 26 C 3.968305 4.256369 4.434241 11.372202 4.565965 27 C 4.311122 4.309571 5.216733 11.585262 4.639786 28 C 5.375113 4.839161 6.565201 12.913989 5.453551 29 C 6.067555 5.298171 7.223698 13.977668 6.132607 30 C 5.829434 5.251070 6.683904 13.809453 6.076236 31 C 4.847103 4.747987 5.348176 12.569024 5.340837 32 H 2.099620 2.152030 6.400546 9.769067 1.080735 33 H 3.229964 2.150778 6.133716 12.302764 3.150000 34 H 3.214227 4.975281 1.978809 8.181427 4.336947 35 H 5.108546 6.101513 3.321215 10.943656 6.142897 36 H 6.973766 8.972777 3.350893 7.706278 8.279894 37 H 6.978735 9.172737 4.068944 5.637100 8.202060 38 H 8.164180 10.401720 5.836393 3.487564 9.234001 39 H 6.664835 8.738036 4.893307 3.488212 7.544101 40 H 5.159413 7.245701 2.520732 5.647925 6.255838 41 H 4.110608 4.391352 4.985260 10.809135 4.449003 42 H 7.004076 6.004897 8.298796 14.987972 6.940471 43 H 6.626211 5.929045 7.431465 14.701835 6.849612 44 H 3.264196 3.971169 4.035039 10.905856 4.128818 45 H 2.521364 4.196575 2.733510 9.136734 3.756065 46 H 5.583210 6.871281 2.968490 9.613216 6.584473 47 H 6.623726 7.853548 3.464644 10.531519 7.699702 48 H 6.029651 6.830778 4.169513 11.308977 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435032 2.956858 2.518807 1.506662 2.483359 17 C 7.216288 4.762590 4.810670 3.914175 4.677917 18 C 6.680772 4.355659 4.268651 3.669758 4.344342 19 C 10.414340 8.933193 8.936971 8.922583 9.255017 20 C 7.407965 5.334024 5.287196 4.936578 5.475544 21 C 8.397073 6.366938 6.524211 6.143360 6.765319 22 C 9.283929 7.446813 7.594081 7.342839 7.879672 23 C 9.285043 7.636602 7.628439 7.536994 7.918497 24 C 8.402369 6.804408 6.607879 6.600025 6.859547 25 C 7.417966 5.607282 5.350892 5.237111 5.548891 26 C 3.205110 2.506558 1.523983 2.531169 3.006516 27 C 3.592665 3.568736 2.536958 3.623768 3.675459 28 C 4.221048 4.698754 3.806972 4.768906 4.683878 29 C 4.521342 5.054382 4.348103 5.121334 5.137506 30 C 4.214364 4.367900 3.843128 4.414494 4.679951 31 C 3.558721 3.090519 2.553833 3.112251 3.643573 32 H 3.132447 4.460835 5.181550 6.618658 7.568239 33 H 1.081515 2.856902 3.537618 4.810539 5.839980 34 H 4.348330 2.645100 1.931029 2.509858 3.072171 35 H 4.877058 2.762447 2.165316 1.092984 2.159909 36 H 8.138825 5.719174 5.868632 4.950109 5.679082 37 H 8.632470 6.514135 6.807181 6.304165 7.042580 38 H 10.122825 8.306498 8.554172 8.274276 8.860758 39 H 8.657284 7.268925 6.957077 7.080300 7.202243 40 H 6.864633 5.126845 4.638989 4.612795 4.771736 41 H 3.905899 3.820642 2.739645 3.875089 3.819098 42 H 5.344983 6.099399 5.431038 6.173129 6.106599 43 H 4.867582 5.044416 4.688193 5.085132 5.397145 44 H 2.736169 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178594 2.765428 4.188950 46 H 6.001216 4.198180 2.769846 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092018 48 H 5.788069 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722156 1.400442 26 C 3.861025 6.236345 5.758852 10.319740 6.777575 27 C 4.886777 7.252658 6.585550 10.596693 7.417950 28 C 6.136827 8.537857 7.935595 11.944002 8.799311 29 C 6.574816 8.974332 8.560678 12.968165 9.573896 30 C 5.854475 8.179297 7.946963 12.750428 9.092521 31 C 4.506564 6.813930 6.585652 11.490623 7.752119 32 H 6.802510 8.040170 7.144451 9.017801 7.252889 33 H 5.688174 7.593821 7.199246 11.311140 8.077961 34 H 2.489652 4.245337 3.229474 7.127366 3.830096 35 H 2.120816 4.259075 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636445 2.673579 3.405806 40 H 3.776262 4.027370 2.685754 4.597608 2.150682 41 H 4.924990 7.180649 6.337446 9.864252 6.984473 42 H 7.639958 10.041076 9.638794 13.993266 10.647317 43 H 6.488257 8.719933 8.630993 13.624752 9.850620 44 H 3.343063 5.069828 4.941493 9.816811 6.063075 45 H 2.571589 3.923315 3.505730 8.052988 4.429391 46 H 2.756875 4.791208 4.174170 8.554033 5.068705 47 H 2.695097 4.494728 4.395891 9.427022 5.581294 48 H 3.437675 5.711742 5.399209 10.229422 6.521058 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086715 9.048647 7.955535 6.740561 27 C 8.739253 9.657348 9.422897 8.216258 7.123854 28 C 10.121159 11.043241 10.791142 9.566168 8.494230 29 C 10.854871 11.876025 11.752667 10.586004 9.433936 30 C 10.305439 11.423971 11.461903 10.391392 9.153695 31 C 8.942464 10.082139 10.175724 9.154161 7.887174 32 H 8.052827 8.508247 8.217703 7.430153 6.913344 33 H 9.089796 10.064345 10.129032 9.234462 8.167922 34 H 5.155288 6.041799 5.873070 4.756880 3.574030 35 H 6.798173 8.069725 8.394614 7.545771 6.169703 36 H 2.924861 4.245390 5.261168 5.279946 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327027 9.130459 8.762334 7.500616 6.509463 42 H 11.934175 12.945734 12.796263 11.610232 10.478387 43 H 11.013356 12.183941 12.307583 11.286210 10.016497 44 H 7.009637 8.170394 8.489793 7.732916 6.498079 45 H 5.364691 6.456030 6.741577 6.029125 4.846628 46 H 6.425498 7.411178 7.280491 6.125413 4.894007 47 H 6.780653 7.934319 8.076022 7.110840 5.798579 48 H 7.825739 8.926595 8.916034 7.805465 6.523626 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463804 6.245557 7.015982 7.070926 33 H 3.044616 3.538546 3.906575 3.883836 3.429596 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742937 4.022165 4.969705 5.021673 4.065930 36 H 7.287397 8.326645 9.605396 10.008488 9.166977 37 H 8.326587 9.166331 10.530285 11.147899 10.474751 38 H 10.060634 10.676277 12.062399 12.863784 12.365117 39 H 8.192185 8.270689 9.572482 10.686752 10.632417 40 H 5.931099 6.198589 7.549441 8.541096 8.353937 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347503 3.694309 4.800458 5.516761 5.290111 47 H 4.007645 4.731056 5.656810 5.990285 5.435596 48 H 2.667871 3.178208 3.938814 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965687 4.924719 0.000000 35 H 2.796608 7.125239 4.720581 3.515378 0.000000 36 H 7.805710 8.861324 8.518323 5.286011 5.201890 37 H 9.093222 8.517820 9.254924 5.684309 6.805402 38 H 11.009683 9.276753 10.904656 7.065832 8.938823 39 H 9.467837 7.465533 9.520317 5.037420 8.088551 40 H 7.143696 6.519325 7.580972 2.783280 5.628339 41 H 3.371838 5.125041 4.127372 3.185703 4.516307 42 H 3.388287 7.774440 4.645848 6.937067 6.028440 43 H 2.134542 7.864231 3.942678 6.556791 4.534060 44 H 2.799574 5.165052 2.694555 3.631023 2.580166 45 H 4.099089 4.604307 3.798731 2.525942 3.094543 46 H 4.288564 7.319557 6.176974 2.624381 3.062927 47 H 4.442127 8.545724 6.759406 3.894353 2.514834 48 H 3.111806 7.776610 5.647062 3.725735 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304742 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257423 8.866786 10.172372 7.450320 5.536670 42 H 11.070698 12.230985 13.937833 11.671981 9.566223 43 H 9.655720 11.096956 13.091865 11.581496 9.261052 44 H 5.955886 7.009089 8.972995 8.261330 6.070387 45 H 4.829073 5.474485 7.277480 6.600900 4.538178 46 H 5.804390 6.861111 8.438396 6.353562 4.009381 47 H 5.388479 6.968939 8.867616 7.527621 5.133111 48 H 6.710686 8.105499 9.918305 8.071000 5.680799 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522796 6.479785 6.126906 4.755448 4.377550 47 H 4.896042 6.910786 6.020249 4.915510 4.848515 48 H 3.518273 5.183745 4.622189 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939977579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000010 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2580 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000051 -0.000002893 -0.000001273 2 9 -0.000001056 -0.000001298 -0.000000239 3 9 0.000001045 0.000002922 0.000000916 4 8 0.000000418 0.000000846 0.000000264 5 7 -0.000002059 0.000000616 0.000000745 6 7 -0.000002010 0.000001570 0.000001417 7 7 -0.000002960 0.000002098 0.000001679 8 7 0.000000580 -0.000001101 -0.000000324 9 7 0.000001293 0.000001195 0.000000154 10 6 -0.000002597 0.000002197 0.000001631 11 6 -0.000002530 0.000001403 0.000001233 12 6 -0.000001479 -0.000000354 0.000000233 13 6 -0.000000020 -0.000000004 0.000000064 14 6 0.000000584 -0.000001122 -0.000000685 15 6 0.000001847 -0.000000901 -0.000000917 16 6 0.000000422 -0.000001461 -0.000000745 17 6 0.000000364 -0.000002649 -0.000001130 18 6 0.000000552 -0.000001508 -0.000000807 19 6 0.000001242 0.000000739 0.000000095 20 6 0.000000589 -0.000000904 -0.000000642 21 6 0.000000236 -0.000001405 -0.000000792 22 6 0.000000271 -0.000000827 -0.000000403 23 6 0.000000895 0.000000210 -0.000000178 24 6 0.000001347 0.000000724 -0.000000300 25 6 0.000001072 0.000000191 -0.000000237 26 6 0.000000009 0.000000344 0.000000149 27 6 0.000000479 0.000001510 0.000000487 28 6 0.000000490 0.000001881 0.000000639 29 6 0.000000114 0.000001177 0.000000470 30 6 -0.000000424 0.000000109 0.000000116 31 6 -0.000000403 -0.000000324 0.000000018 32 1 -0.000002834 0.000002953 0.000002024 33 1 -0.000002570 0.000000804 0.000001087 34 1 0.000000477 0.000000589 0.000000033 35 1 0.000000093 -0.000001742 -0.000000755 36 1 0.000000013 -0.000003304 -0.000001374 37 1 -0.000000264 -0.000002256 -0.000000840 38 1 0.000000063 -0.000001285 -0.000000532 39 1 0.000001868 0.000001513 0.000000132 40 1 0.000001539 0.000000529 -0.000000154 41 1 0.000000858 0.000002059 0.000000603 42 1 0.000000121 0.000001513 0.000000603 43 1 -0.000000835 -0.000000458 0.000000037 44 1 -0.000001848 -0.000000899 0.000000163 45 1 -0.000001481 -0.000000567 0.000000175 46 1 0.000002272 -0.000000182 -0.000000719 47 1 0.000002303 -0.000001627 -0.000001323 48 1 0.000001962 -0.000000621 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000078 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 2.32D-11 DEPred=-4.82D-12 R=-4.81D+00 Trust test=-4.81D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.44339793D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00001 -0.00001 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23655 -0.00000 0.00000 0.00003 0.00003 1.23658 D6 -0.88329 0.00000 0.00000 0.00003 0.00003 -0.88326 D7 -2.98146 -0.00000 0.00000 0.00003 0.00003 -2.98143 D8 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 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0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-6.660336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947405 6.664824 2 9 0 -2.011688 10.803043 2.889752 3 9 0 2.350269 9.529788 -0.057527 4 8 0 1.107041 8.410705 4.442018 5 7 0 1.134205 11.170569 5.057572 6 7 0 2.182570 10.901275 5.861210 7 7 0 2.702031 12.555250 4.412911 8 7 0 -0.483028 7.355938 6.490641 9 7 0 3.712632 4.225077 12.039486 10 6 0 3.095497 11.755750 5.439683 11 6 0 1.462524 12.152728 4.199072 12 6 0 -0.086761 10.392906 5.137860 13 6 0 -0.045007 9.172796 4.182604 14 6 0 -1.330215 8.307875 4.366043 15 6 0 -1.303469 7.079283 3.446906 16 6 0 -1.463202 7.860775 5.798678 17 6 0 -2.194692 7.255934 8.035765 18 6 0 -0.875980 7.013165 7.769644 19 6 0 2.938059 4.698375 11.320590 20 6 0 0.107492 6.424505 8.696826 21 6 0 -0.142946 6.372193 10.074310 22 6 0 0.779637 5.804013 10.938439 23 6 0 1.975766 5.285852 10.427730 24 6 0 2.242375 5.340228 9.055386 25 6 0 1.310160 5.907495 8.199305 26 6 0 0.060981 9.664509 2.744026 27 6 0 1.175200 9.353323 1.965701 28 6 0 1.265692 9.842705 0.671717 29 6 0 0.286423 10.641190 0.103392 30 6 0 -0.830072 10.957685 0.870886 31 6 0 -0.920393 10.467505 2.162829 32 1 0 4.075839 11.808479 5.891498 33 1 0 0.775064 12.536835 3.457765 34 1 0 0.974048 7.975510 5.303727 35 1 0 -2.195505 8.928117 4.118686 36 1 0 -2.751206 7.051417 8.938317 37 1 0 -1.057007 6.792841 10.479341 38 1 0 0.584465 5.766644 12.004084 39 1 0 3.171348 4.937405 8.667957 40 1 0 1.505781 5.947112 7.134035 41 1 0 1.965576 8.736580 2.373481 42 1 0 0.399759 11.002870 -0.911430 43 1 0 -1.629400 11.578463 0.483737 44 1 0 -0.934989 11.038170 4.903584 45 1 0 -0.171395 10.052859 6.171520 46 1 0 -0.415499 6.478919 3.655517 47 1 0 -2.191298 6.465040 3.611129 48 1 0 -1.283004 7.385908 2.398731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828138 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660590 4.226025 4.800402 0.000000 5 N 5.455225 3.838120 5.507741 2.827807 0.000000 6 N 5.987359 5.141110 6.077873 3.061668 1.348118 7 N 7.641754 5.254464 5.409434 4.440956 2.188837 8 N 2.555513 5.213995 7.458666 2.799591 4.384123 9 N 9.343840 12.639427 13.279071 9.057048 10.180141 10 C 7.260190 5.787326 5.977424 4.017290 2.082093 11 C 6.584095 3.950458 5.078045 3.766713 1.345158 12 C 4.072480 2.987901 5.803114 2.416295 1.449815 13 C 4.022180 2.863042 4.882981 1.405451 2.479356 14 C 2.842615 2.978205 5.882772 2.440607 3.840129 15 C 3.723280 3.831239 5.624574 2.928053 5.027437 16 C 1.734137 4.173683 7.184936 2.957889 4.272060 17 C 1.716966 6.252754 9.556593 5.014974 5.939323 18 C 2.539539 6.282225 8.832139 4.118081 5.355388 19 C 8.188733 11.525884 12.375362 8.027999 9.185237 20 C 3.984525 7.575264 9.555706 4.800779 6.068231 21 C 4.696683 8.645375 10.901406 6.118882 7.058554 22 C 6.071702 9.877407 11.715782 7.007534 7.969331 23 C 6.755380 10.156786 11.317768 6.807947 8.011037 24 C 6.293531 9.271163 10.030416 5.656853 7.155658 25 C 4.977562 7.949366 9.076238 4.519350 6.131997 26 C 5.240785 2.369274 3.620454 2.355725 2.961845 27 C 6.417431 3.621025 2.346354 2.650532 3.586604 28 C 7.575730 4.072242 1.343883 4.036206 4.584347 29 C 7.801788 3.615427 2.349589 4.946934 5.053996 30 C 6.868848 2.344345 3.607687 4.795049 4.629475 31 C 5.548989 1.353488 4.062822 3.679078 3.618730 32 H 8.065468 6.861441 6.600070 4.739158 3.123391 33 H 6.732127 3.330865 4.886807 4.254869 2.134256 34 H 4.165820 4.768316 5.749157 0.974486 3.208526 35 H 2.834383 2.249315 6.202163 3.358433 4.122750 36 H 2.452843 7.155888 10.634500 6.078688 6.864693 37 H 4.417751 8.636840 11.407279 6.614368 7.304895 38 H 6.771131 10.732025 12.757812 8.028012 8.818086 39 H 7.120631 9.729195 9.894353 5.846686 7.485797 40 H 4.918507 7.346196 8.078817 3.670864 5.633318 41 H 6.582530 4.511701 2.585917 2.263210 3.717503 42 H 8.834247 4.505995 2.589134 5.989906 6.016354 43 H 7.291709 2.556625 4.508636 5.761144 5.359464 44 H 4.094849 2.295667 6.138466 3.359539 2.079136 45 H 3.531229 3.836595 6.740432 2.705965 2.048108 46 H 4.207417 4.672501 5.544724 2.582346 5.136041 47 H 3.481099 4.401240 6.593750 3.918549 5.940805 48 H 4.619238 3.528299 4.881608 3.307196 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480068 6.441615 0.000000 9 N 9.224089 11.339212 7.628600 0.000000 10 C 1.319563 1.359513 5.767902 10.032412 0.000000 11 C 2.201658 1.320655 5.660888 11.374653 2.088853 12 C 2.435474 3.602588 3.348166 10.005496 3.474939 13 C 3.281380 4.363514 2.969826 10.016505 4.256132 14 C 4.615290 5.856739 2.477464 10.048944 5.712046 15 C 5.708674 6.852986 3.164488 10.350855 6.722456 16 C 4.747653 6.427100 1.301697 8.885676 6.006783 17 C 6.097346 8.073768 2.308074 7.753216 7.414451 18 C 5.302287 7.401656 1.381214 6.860055 6.610102 19 C 8.297685 10.464330 6.488057 1.157923 9.187839 20 C 5.691058 7.916412 2.466482 5.385898 6.925267 21 C 6.608391 8.852995 3.731768 4.830891 7.807046 22 C 7.329977 9.584222 4.877059 3.508248 8.427496 23 C 7.240777 9.463067 5.082479 2.596094 8.245846 24 C 6.413392 8.591880 4.250744 3.508571 7.413505 25 C 5.582618 7.776035 2.869328 4.832121 6.708578 26 C 3.968320 4.256373 4.434250 11.372227 4.565977 27 C 4.311141 4.309569 5.216737 11.585276 4.639800 28 C 5.375134 4.839164 6.565204 12.914002 5.453570 29 C 6.067576 5.298183 7.223703 13.977688 6.132629 30 C 5.829453 5.251086 6.683911 13.809482 6.076258 31 C 4.847118 4.748000 5.348186 12.569056 5.340854 32 H 2.099620 2.152030 6.400575 9.769220 1.080735 33 H 3.229965 2.150778 6.133745 12.302868 3.150000 34 H 3.214252 4.975288 1.978814 8.181445 4.336962 35 H 5.108550 6.101518 3.321219 10.943663 6.142902 36 H 6.973675 8.972696 3.350893 7.706273 8.279802 37 H 6.978627 9.172639 4.068938 5.637102 8.201945 38 H 8.164146 10.401689 5.836390 3.487565 9.233960 39 H 6.665078 8.738262 4.893309 3.488210 7.544358 40 H 5.159638 7.245896 2.520735 5.647925 6.256061 41 H 4.110626 4.391342 4.985262 10.809140 4.449012 42 H 7.004098 6.004911 8.298800 14.987990 6.940495 43 H 6.626229 5.929066 7.431472 14.701868 6.849634 44 H 3.264194 3.971172 4.035077 10.905948 4.128818 45 H 2.521360 4.196575 2.733557 9.136834 3.756063 46 H 5.583214 6.871276 2.968443 9.613127 6.584473 47 H 6.623728 7.853546 3.464604 10.531431 7.699702 48 H 6.029657 6.830777 4.169483 11.308908 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339598 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435023 2.956850 2.518804 1.506661 2.483360 17 C 7.216234 4.762544 4.810651 3.914175 4.677939 18 C 6.680770 4.355663 4.268650 3.669755 4.344327 19 C 10.414441 8.933273 8.936999 8.922577 9.254954 20 C 7.407998 5.334058 5.287207 4.936574 5.475509 21 C 8.397055 6.366932 6.524199 6.143353 6.765299 22 C 9.283942 7.446831 7.594079 7.342833 7.879639 23 C 9.285127 7.636671 7.628463 7.536988 7.918440 24 C 8.402506 6.804516 6.607927 6.600020 6.859473 25 C 7.418086 5.607383 5.350939 5.237108 5.548823 26 C 3.205108 2.506558 1.523983 2.531170 3.006520 27 C 3.592655 3.568735 2.536958 3.623770 3.675464 28 C 4.221041 4.698754 3.806972 4.768907 4.683884 29 C 4.521344 5.054382 4.348103 5.121335 5.137512 30 C 4.214374 4.367901 3.843128 4.414494 4.679956 31 C 3.558729 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181555 6.618660 7.568242 33 H 1.081515 2.856903 3.537607 4.810537 5.839974 34 H 4.348335 2.645114 1.931031 2.509850 3.072148 35 H 4.877064 2.762449 2.165317 1.092984 2.159909 36 H 8.138755 5.719116 5.868609 4.950111 5.679112 37 H 8.632393 6.514082 6.807145 6.304156 7.042580 38 H 10.122808 8.306495 8.554159 8.274268 8.860734 39 H 8.657476 7.269068 6.957145 7.080297 7.202153 40 H 6.864805 5.126986 4.639065 4.612792 4.771647 41 H 3.905882 3.820641 2.739645 3.875091 3.819101 42 H 5.344986 6.099399 5.431038 6.173129 6.106604 43 H 4.867596 5.044417 4.688193 5.085131 5.397150 44 H 2.736173 1.091211 2.188949 2.810634 4.234439 45 H 3.312052 1.091443 2.178594 2.765426 4.188946 46 H 6.001211 4.198179 2.769848 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788067 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195714 4.263976 1.438171 2.789805 24 C 5.539911 4.939344 3.765102 2.455015 2.421146 25 C 4.155701 3.758859 2.487232 3.722156 1.400442 26 C 3.861022 6.236330 5.758850 10.319763 6.777582 27 C 4.886776 7.252648 6.585547 10.596705 7.417952 28 C 6.136827 8.537848 7.935592 11.944012 8.799312 29 C 6.574814 8.974321 8.560675 12.968182 9.573900 30 C 5.854472 8.179282 7.946962 12.750454 9.092529 31 C 4.506560 6.813913 6.585651 11.490652 7.752129 32 H 6.802497 8.040094 7.144437 9.017935 7.252918 33 H 5.688167 7.593778 7.199248 11.311234 8.077994 34 H 2.489645 4.245320 3.229468 7.127383 3.830099 35 H 2.120816 4.259074 4.328704 9.803653 5.703616 36 H 3.488746 1.079877 2.209917 6.601497 2.936578 37 H 4.818100 2.734930 2.724660 4.588578 2.160808 38 H 6.861879 5.068456 4.649429 2.673531 3.405619 39 H 6.185298 5.879594 4.636444 2.673578 3.405806 40 H 3.776261 4.027360 2.685750 4.597609 2.150682 41 H 4.924991 7.180641 6.337442 9.864257 6.984472 42 H 7.639957 10.041066 9.638791 13.993282 10.647320 43 H 6.488253 8.719917 8.630992 13.624781 9.850630 44 H 3.343058 5.069785 4.941502 9.816896 6.063114 45 H 2.571577 3.923255 3.505735 8.053081 4.429435 46 H 2.756873 4.791227 4.174147 8.553948 5.068656 47 H 2.695102 4.494767 4.395879 9.426940 5.581254 48 H 3.437675 5.711762 5.399195 10.229358 6.521026 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791957 2.407354 1.386972 0.000000 26 C 8.038284 9.086710 9.048666 7.955574 6.740598 27 C 8.739233 9.657334 9.422906 8.216291 7.123886 28 C 10.121140 11.043227 10.791149 9.566197 8.494259 29 C 10.854856 11.876018 11.752680 10.586036 9.433966 30 C 10.305430 11.423972 11.461923 10.391429 9.153728 31 C 8.942457 10.082142 10.175748 9.154202 7.887210 32 H 8.052781 8.508242 8.217808 7.430347 6.913505 33 H 9.089787 10.064363 10.129109 9.234583 8.168027 34 H 5.155266 6.041786 5.873084 4.756923 3.574077 35 H 6.798177 8.069729 8.394620 7.545776 6.169708 36 H 2.924866 4.245392 5.261163 5.279936 4.283619 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875693 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327002 9.130438 8.762337 7.500645 6.509494 42 H 11.934161 12.945726 12.796275 11.610262 10.478414 43 H 11.013350 12.183946 12.307606 11.286248 10.016530 44 H 7.009642 8.170423 8.489867 7.733023 6.498176 45 H 5.364688 6.456057 6.741660 6.029250 4.846747 46 H 6.425464 7.411127 7.280415 6.125317 4.893918 47 H 6.780640 7.934286 8.075950 7.110738 5.798485 48 H 7.825718 8.926561 8.915977 7.805393 6.523562 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533739 5.463824 6.245583 7.016011 7.070951 33 H 3.044602 3.538518 3.906548 3.883820 3.429595 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287379 8.326633 9.605386 10.008475 9.166959 37 H 8.326553 9.166291 10.530247 11.147866 10.474724 38 H 10.060619 10.676252 12.062374 12.863766 12.365108 39 H 8.192243 8.270742 9.572531 10.686802 10.632471 40 H 5.931160 6.198648 7.549492 8.541144 8.353986 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917401 4.969033 4.034866 45 H 3.457244 4.471195 5.688341 6.113748 5.417498 46 H 3.347511 3.694320 4.800471 5.516773 5.290121 47 H 4.007646 4.731059 5.656813 5.990288 5.435598 48 H 2.667872 3.178208 3.938817 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376795 0.000000 33 H 2.972131 4.165174 0.000000 34 H 4.434431 4.965705 4.924718 0.000000 35 H 2.796605 7.125244 4.720588 3.515374 0.000000 36 H 7.805688 8.861224 8.518265 5.285993 5.201889 37 H 9.093195 8.517690 9.254863 5.684266 6.805403 38 H 11.009676 9.276700 10.904649 7.065808 8.938828 39 H 9.467895 7.465821 9.520484 5.037485 8.088558 40 H 7.143749 6.519565 7.581119 2.783373 5.628342 41 H 3.371838 5.125057 4.127340 3.185701 4.516307 42 H 3.388287 7.774471 4.645834 6.937066 6.028438 43 H 2.134542 7.864257 3.942686 6.556791 4.534056 44 H 2.799573 5.165051 2.694564 3.631036 2.580172 45 H 4.099089 4.604303 3.798735 2.525962 3.094543 46 H 4.288572 7.319558 6.176965 2.624352 3.062927 47 H 4.442127 8.545725 6.759402 3.894332 2.514832 48 H 3.111812 7.776615 5.647056 3.725710 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709168 2.464214 0.000000 39 H 6.294346 4.960116 4.302248 0.000000 40 H 4.753616 4.298164 4.959714 2.479222 0.000000 41 H 8.257414 8.866741 10.172339 7.450372 5.536733 42 H 11.070686 12.230952 13.937814 11.672028 9.566268 43 H 9.655699 11.096933 13.091861 11.581549 9.261098 44 H 5.955830 7.009049 8.973005 8.261467 6.070514 45 H 4.829000 5.474427 7.277483 6.601060 4.538338 46 H 5.804418 6.861098 8.438355 6.353447 4.009267 47 H 5.388532 6.968961 8.867599 7.527493 5.132982 48 H 6.710715 8.105496 9.918279 8.070912 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966338 4.506570 0.000000 45 H 4.552399 7.169165 6.066640 1.778082 0.000000 46 H 3.522807 6.479798 6.126915 4.755450 4.377546 47 H 4.896046 6.910789 6.020249 4.915513 4.848511 48 H 3.518270 5.183750 4.622197 4.442344 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931461485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000043 0.000035 -0.000037 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1357 716. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1364. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2039 996. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000002958 -0.000001178 2 9 -0.000000933 -0.000001323 -0.000000289 3 9 0.000001057 0.000002895 0.000000905 4 8 0.000000410 0.000001037 0.000000058 5 7 -0.000002189 0.000000943 0.000000938 6 7 -0.000001987 0.000001133 0.000000945 7 7 -0.000002985 0.000002175 0.000001753 8 7 0.000000420 -0.000000702 -0.000000745 9 7 0.000001285 0.000001282 0.000000166 10 6 -0.000002658 0.000002440 0.000001739 11 6 -0.000002387 0.000001051 0.000001145 12 6 -0.000001482 -0.000000149 0.000000349 13 6 -0.000000100 -0.000000215 -0.000000107 14 6 0.000000482 -0.000001010 -0.000000546 15 6 0.000001850 -0.000000879 -0.000000934 16 6 0.000000745 -0.000001651 -0.000000793 17 6 0.000000153 -0.000002729 -0.000001228 18 6 0.000000441 -0.000001548 -0.000000512 19 6 0.000001015 0.000000788 -0.000000118 20 6 0.000000659 -0.000000927 -0.000000667 21 6 0.000000233 -0.000001572 -0.000000594 22 6 0.000000425 -0.000000901 -0.000000549 23 6 0.000001071 0.000000171 -0.000000217 24 6 0.000001412 0.000000692 0.000000169 25 6 0.000001163 0.000000275 -0.000000213 26 6 0.000000042 0.000000404 0.000000241 27 6 0.000000428 0.000001505 0.000000544 28 6 0.000000565 0.000001856 0.000000602 29 6 0.000000146 0.000001146 0.000000464 30 6 -0.000000525 0.000000118 0.000000251 31 6 -0.000000499 -0.000000206 0.000000047 32 1 -0.000002829 0.000002927 0.000002009 33 1 -0.000002599 0.000000785 0.000001125 34 1 0.000000482 0.000000465 0.000000235 35 1 0.000000165 -0.000001706 -0.000000750 36 1 -0.000000073 -0.000003267 -0.000001422 37 1 -0.000000286 -0.000002334 -0.000000858 38 1 0.000000031 -0.000001283 -0.000000582 39 1 0.000001790 0.000001605 0.000000130 40 1 0.000001569 0.000000552 -0.000000230 41 1 0.000000887 0.000002017 0.000000569 42 1 0.000000128 0.000001537 0.000000572 43 1 -0.000000780 -0.000000445 0.000000025 44 1 -0.000001864 -0.000000906 0.000000161 45 1 -0.000001434 -0.000000621 0.000000192 46 1 0.000002292 -0.000000207 -0.000000702 47 1 0.000002293 -0.000001654 -0.000001321 48 1 0.000001932 -0.000000606 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000070 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 5.96D-11 DEPred=-6.66D-11 R=-8.94D-01 Trust test=-8.94D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.05378899D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56442 0.43558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.387004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947361 6.664808 2 9 0 -2.011677 10.803065 2.889770 3 9 0 2.350254 9.529779 -0.057535 4 8 0 1.107034 8.410684 4.442008 5 7 0 1.134224 11.170549 5.057572 6 7 0 2.182599 10.901239 5.861193 7 7 0 2.702051 12.555226 4.412906 8 7 0 -0.483032 7.355943 6.490642 9 7 0 3.712648 4.225143 12.039506 10 6 0 3.095525 11.755713 5.439664 11 6 0 1.462539 12.152714 4.199078 12 6 0 -0.086745 10.392893 5.137868 13 6 0 -0.045007 9.172788 4.182604 14 6 0 -1.330223 8.307879 4.366043 15 6 0 -1.303495 7.079293 3.446896 16 6 0 -1.463210 7.860769 5.798675 17 6 0 -2.194709 7.255890 8.035749 18 6 0 -0.875990 7.013151 7.769638 19 6 0 2.938071 4.698426 11.320605 20 6 0 0.107487 6.424504 8.696824 21 6 0 -0.142969 6.372164 10.074304 22 6 0 0.779619 5.804001 10.938439 23 6 0 1.975772 5.285885 10.427740 24 6 0 2.242398 5.340288 9.055400 25 6 0 1.310178 5.907539 8.199313 26 6 0 0.060980 9.664509 2.744028 27 6 0 1.175192 9.353316 1.965697 28 6 0 1.265683 9.842704 0.671715 29 6 0 0.286421 10.641204 0.103400 30 6 0 -0.830067 10.957706 0.870900 31 6 0 -0.920388 10.467519 2.162841 32 1 0 4.075874 11.808431 5.891467 33 1 0 0.775072 12.536834 3.457785 34 1 0 0.974044 7.975494 5.303719 35 1 0 -2.195508 8.928132 4.118694 36 1 0 -2.751228 7.051356 8.938294 37 1 0 -1.057049 6.792777 10.479329 38 1 0 0.584434 5.766611 12.004079 39 1 0 3.171389 4.937499 8.667978 40 1 0 1.505813 5.947176 7.134047 41 1 0 1.965563 8.736561 2.373470 42 1 0 0.399756 11.002889 -0.911421 43 1 0 -1.629390 11.578495 0.483758 44 1 0 -0.934971 11.038164 4.903603 45 1 0 -0.171372 10.052840 6.171526 46 1 0 -0.415528 6.478920 3.655496 47 1 0 -2.191327 6.465057 3.611120 48 1 0 -1.283034 7.385927 2.398723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828155 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660598 4.226025 4.800401 0.000000 5 N 5.455262 3.838112 5.507738 2.827810 0.000000 6 N 5.987403 5.141102 6.077857 3.061664 1.348118 7 N 7.641791 5.254450 5.409431 4.440963 2.188837 8 N 2.555513 5.213989 7.458665 2.799588 4.384110 9 N 9.343841 12.639407 13.279070 9.057040 10.180095 10 C 7.260232 5.787315 5.977409 4.017291 2.082093 11 C 6.584128 3.950445 5.078049 3.766721 1.345158 12 C 4.072512 2.987900 5.803115 2.416295 1.449815 13 C 4.022193 2.863042 4.882980 1.405451 2.479356 14 C 2.842614 2.978206 5.882770 2.440607 3.840129 15 C 3.723259 3.831239 5.624571 2.928054 5.027437 16 C 1.734138 4.173685 7.184935 2.957889 4.272065 17 C 1.716966 6.252763 9.556595 5.014981 5.939351 18 C 2.539539 6.282225 8.832140 4.118083 5.355392 19 C 8.188733 11.525866 12.375361 8.027992 9.185195 20 C 3.984525 7.575257 9.555707 4.800778 6.068219 21 C 4.696682 8.645373 10.901416 6.118892 7.058564 22 C 6.071701 9.877400 11.715791 7.007540 7.969327 23 C 6.755381 10.156772 11.317768 6.807941 8.011003 24 C 6.293532 9.271142 10.030407 5.656835 7.155601 25 C 4.977564 7.949349 9.076229 4.519331 6.131947 26 C 5.240794 2.369274 3.620454 2.355725 2.961840 27 C 6.417436 3.621024 2.346354 2.650531 3.586601 28 C 7.575735 4.072242 1.343883 4.036205 4.584342 29 C 7.801794 3.615427 2.349589 4.946933 5.053989 30 C 6.868858 2.344345 3.607687 4.795048 4.629467 31 C 5.549001 1.353488 4.062822 3.679077 3.618722 32 H 8.065512 6.861429 6.600048 4.739158 3.123391 33 H 6.732153 3.330850 4.886824 4.254880 2.134255 34 H 4.165830 4.768316 5.749157 0.974487 3.208524 35 H 2.834386 2.249316 6.202163 3.358433 4.122747 36 H 2.452842 7.155899 10.634502 6.078696 6.864728 37 H 4.417749 8.636847 11.407296 6.614388 7.304930 38 H 6.771129 10.732021 12.757825 8.028024 8.818093 39 H 7.120633 9.729168 9.894336 5.846657 7.485718 40 H 4.918511 7.346174 8.078798 3.670827 5.633245 41 H 6.582533 4.511701 2.585917 2.263209 3.717503 42 H 8.834253 4.505995 2.589134 5.989905 6.016347 43 H 7.291721 2.556625 4.508636 5.761144 5.359455 44 H 4.094880 2.295667 6.138470 3.359539 2.079135 45 H 3.531272 3.836597 6.740430 2.705962 2.048109 46 H 4.207397 4.672500 5.544717 2.582345 5.136042 47 H 3.481064 4.401242 6.593748 3.918549 5.940806 48 H 4.619218 3.528297 4.881607 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480058 6.441606 0.000000 9 N 9.224038 11.339163 7.628600 0.000000 10 C 1.319563 1.359513 5.767894 10.032359 0.000000 11 C 2.201658 1.320655 5.660876 11.374607 2.088853 12 C 2.435474 3.602588 3.348150 10.005456 3.474939 13 C 3.281376 4.363514 2.969820 10.016490 4.256130 14 C 4.615290 5.856739 2.477465 10.048947 5.712046 15 C 5.708673 6.852986 3.164503 10.350884 6.722455 16 C 4.747661 6.427106 1.301697 8.885677 6.006792 17 C 6.097383 8.073798 2.308074 7.753217 7.414488 18 C 5.302297 7.401664 1.381215 6.860055 6.610114 19 C 8.297639 10.464288 6.488057 1.157923 9.187794 20 C 5.691050 7.916405 2.466482 5.385898 6.925261 21 C 6.608411 8.853013 3.731770 4.830890 7.807070 22 C 7.329981 9.584225 4.877060 3.508247 8.427503 23 C 7.240741 9.463035 5.082480 2.596094 8.245812 24 C 6.413324 8.591820 4.250744 3.508571 7.413437 25 C 5.582559 7.775985 2.869327 4.832122 6.708522 26 C 3.968310 4.256368 4.434246 11.372216 4.565967 27 C 4.311128 4.309567 5.216735 11.585270 4.639789 28 C 5.375119 4.839157 6.565203 12.913996 5.453555 29 C 6.067560 5.298170 7.223701 13.977679 6.132611 30 C 5.829439 5.251070 6.683908 13.809469 6.076240 31 C 4.847107 4.747987 5.348181 12.569041 5.340840 32 H 2.099620 2.152030 6.400568 9.769164 1.080735 33 H 3.229964 2.150778 6.133733 12.302825 3.150000 34 H 3.214245 4.975290 1.978812 8.181437 4.336960 35 H 5.108549 6.101513 3.321218 10.943659 6.142899 36 H 6.973722 8.972735 3.350893 7.706276 8.279849 37 H 6.978679 9.172685 4.068941 5.637101 8.202001 38 H 8.164165 10.401707 5.836391 3.487564 9.233984 39 H 6.664979 8.738174 4.893308 3.488211 7.544256 40 H 5.159548 7.245821 2.520734 5.647925 6.255974 41 H 4.110614 4.391347 4.985261 10.809138 4.449005 42 H 7.004081 6.004896 8.298798 14.987982 6.940475 43 H 6.626215 5.929046 7.431469 14.701853 6.849616 44 H 3.264195 3.971171 4.035057 10.905903 4.128818 45 H 2.521362 4.196575 2.733536 9.136786 3.756064 46 H 5.583212 6.871278 2.968463 9.613167 6.584473 47 H 6.623727 7.853546 3.464620 10.531469 7.699703 48 H 6.029654 6.830776 4.169496 11.308938 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956852 2.518805 1.506662 2.483360 17 C 7.216258 4.762564 4.810659 3.914175 4.677929 18 C 6.680773 4.355661 4.268651 3.669756 4.344333 19 C 10.414401 8.933236 8.936986 8.922579 9.254982 20 C 7.407987 5.334042 5.287202 4.936576 5.475524 21 C 8.397065 6.366933 6.524203 6.143356 6.765308 22 C 9.283938 7.446821 7.594079 7.342835 7.879654 23 C 9.285094 7.636639 7.628452 7.536990 7.918464 24 C 8.402452 6.804468 6.607906 6.600022 6.859505 25 C 7.418039 5.607339 5.350919 5.237110 5.548852 26 C 3.205106 2.506558 1.523983 2.531169 3.006518 27 C 3.592658 3.568736 2.536958 3.623769 3.675461 28 C 4.221041 4.698754 3.806972 4.768907 4.683881 29 C 4.521339 5.054382 4.348103 5.121334 5.137510 30 C 4.214363 4.367900 3.843128 4.414494 4.679955 31 C 3.558720 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181552 6.618660 7.568241 33 H 1.081515 2.856902 3.537612 4.810536 5.839975 34 H 4.348336 2.645109 1.931030 2.509853 3.072157 35 H 4.877059 2.762448 2.165317 1.092984 2.159909 36 H 8.138786 5.719141 5.868619 4.950110 5.679099 37 H 8.632427 6.514103 6.807160 6.304160 7.042580 38 H 10.122817 8.306493 8.554163 8.274271 8.860744 39 H 8.657399 7.269005 6.957116 7.080298 7.202191 40 H 6.864737 5.126926 4.639033 4.612794 4.771685 41 H 3.905891 3.820642 2.739645 3.875089 3.819099 42 H 5.344980 6.099399 5.431038 6.173129 6.106602 43 H 4.867582 5.044417 4.688193 5.085131 5.397149 44 H 2.736171 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001213 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455015 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400441 26 C 3.861023 6.236336 5.758851 10.319753 6.777579 27 C 4.886776 7.252652 6.585548 10.596699 7.417951 28 C 6.136827 8.537852 7.935593 11.944008 8.799311 29 C 6.574815 8.974326 8.560676 12.968174 9.573898 30 C 5.854473 8.179288 7.946962 12.750442 9.092525 31 C 4.506561 6.813920 6.585651 11.490638 7.752124 32 H 6.802506 8.040135 7.144451 9.017888 7.252916 33 H 5.688168 7.593795 7.199247 11.311195 8.077981 34 H 2.489648 4.245328 3.229471 7.127376 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734927 2.724660 4.588577 2.160808 38 H 6.861879 5.068454 4.649429 2.673531 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776262 4.027364 2.685752 4.597609 2.150682 41 H 4.924990 7.180645 6.337444 9.864255 6.984473 42 H 7.639957 10.041070 9.638792 13.993275 10.647319 43 H 6.488255 8.719924 8.630992 13.624768 9.850625 44 H 3.343057 5.069800 4.941494 9.816855 6.063093 45 H 2.571583 3.923282 3.505732 8.053036 4.429414 46 H 2.756874 4.791219 4.174157 8.553985 5.068678 47 H 2.695100 4.494749 4.395883 9.426975 5.581270 48 H 3.437675 5.711753 5.399201 10.229387 6.521040 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038288 9.086711 9.048657 7.955557 6.740583 27 C 8.739241 9.657339 9.422902 8.216277 7.123873 28 C 10.121148 11.043232 10.791146 9.566185 8.494247 29 C 10.854862 11.876020 11.752674 10.586023 9.433954 30 C 10.305433 11.423970 11.461914 10.391413 9.153714 31 C 8.942459 10.082139 10.175737 9.154184 7.887195 32 H 8.052811 8.508254 8.217773 7.430274 6.913447 33 H 9.089790 10.064355 10.129078 9.234534 8.167985 34 H 5.155276 6.041791 5.873078 4.756905 3.574058 35 H 6.798175 8.069727 8.394617 7.545774 6.169706 36 H 2.924865 4.245392 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327013 9.130447 8.762336 7.500634 6.509482 42 H 11.934166 12.945729 12.796270 11.610250 10.478403 43 H 11.013351 12.183942 12.307595 11.286232 10.016516 44 H 7.009634 8.170405 8.489831 7.732974 6.498132 45 H 5.364686 6.456041 6.741620 6.029193 4.846693 46 H 6.425479 7.411150 7.280448 6.125359 4.893957 47 H 6.780645 7.934300 8.075981 7.110781 5.798524 48 H 7.825727 8.926576 8.916002 7.805425 6.523590 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463809 6.245563 7.015988 7.070931 33 H 3.044607 3.538533 3.906561 3.883825 3.429590 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021671 4.065928 36 H 7.287387 8.326638 9.605390 10.008480 9.166966 37 H 8.326566 9.166307 10.530262 11.147879 10.474734 38 H 10.060624 10.676262 12.062384 12.863773 12.365110 39 H 8.192219 8.270720 9.572511 10.686781 10.632449 40 H 5.931135 6.198624 7.549472 8.541125 8.353966 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347507 3.694315 4.800465 5.516768 5.290117 47 H 4.007646 4.731058 5.656812 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281183 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434431 4.965702 4.924722 0.000000 35 H 2.796606 7.125242 4.720580 3.515375 0.000000 36 H 7.805697 8.861277 8.518288 5.286001 5.201889 37 H 9.093205 8.517755 9.254887 5.684285 6.805402 38 H 11.009677 9.276733 10.904651 7.065818 8.938825 39 H 9.467870 7.465708 9.520417 5.037457 8.088555 40 H 7.143727 6.519472 7.581060 2.783334 5.628342 41 H 3.371838 5.125046 4.127358 3.185702 4.516306 42 H 3.388287 7.774446 4.645838 6.937066 6.028438 43 H 2.134542 7.864236 3.942675 6.556791 4.534057 44 H 2.799575 5.165051 2.694559 3.631030 2.580168 45 H 4.099090 4.604305 3.798733 2.525952 3.094546 46 H 4.288569 7.319558 6.176968 2.624363 3.062927 47 H 4.442128 8.545726 6.759402 3.894340 2.514834 48 H 3.111810 7.776611 5.647057 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753622 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866760 10.172353 7.450350 5.536707 42 H 11.070690 12.230965 13.937821 11.672008 9.566250 43 H 9.655707 11.096941 13.091861 11.581527 9.261079 44 H 5.955850 7.009061 8.972994 8.261406 6.070458 45 H 4.829033 5.474449 7.277477 6.600987 4.538267 46 H 5.804406 6.861104 8.438373 6.353497 4.009316 47 H 5.388508 6.968951 8.867606 7.527548 5.133036 48 H 6.710702 8.105497 9.918290 8.070950 5.680753 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522801 6.479792 6.126912 4.755448 4.377547 47 H 4.896044 6.910789 6.020251 4.915511 4.848513 48 H 3.518271 5.183748 4.622195 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936313121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000020 -0.000015 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2035 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2261 858. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000179 -0.000002969 -0.000001237 2 9 -0.000000957 -0.000001331 -0.000000272 3 9 0.000001077 0.000002899 0.000000892 4 8 0.000000470 0.000000804 0.000000256 5 7 -0.000001966 0.000000704 0.000000842 6 7 -0.000002132 0.000001436 0.000001198 7 7 -0.000002829 0.000002152 0.000001685 8 7 0.000000528 -0.000000812 -0.000000786 9 7 0.000001240 0.000001232 0.000000110 10 6 -0.000002613 0.000002300 0.000001671 11 6 -0.000002602 0.000001221 0.000001304 12 6 -0.000001490 -0.000000285 0.000000301 13 6 -0.000000162 0.000000034 0.000000041 14 6 0.000000535 -0.000001104 -0.000000536 15 6 0.000001833 -0.000000891 -0.000000884 16 6 0.000000434 -0.000001584 -0.000000826 17 6 0.000000108 -0.000002581 -0.000001146 18 6 0.000000316 -0.000001598 -0.000000544 19 6 0.000001316 0.000000687 0.000000171 20 6 0.000000691 -0.000000923 -0.000000587 21 6 0.000000195 -0.000001484 -0.000000546 22 6 0.000000264 -0.000000820 -0.000000452 23 6 0.000000876 0.000000246 -0.000000288 24 6 0.000001380 0.000000703 -0.000000159 25 6 0.000001282 0.000000164 -0.000000290 26 6 -0.000000029 0.000000395 0.000000141 27 6 0.000000508 0.000001493 0.000000486 28 6 0.000000503 0.000001884 0.000000630 29 6 0.000000092 0.000001186 0.000000444 30 6 -0.000000432 0.000000102 0.000000184 31 6 -0.000000490 -0.000000267 0.000000037 32 1 -0.000002818 0.000002952 0.000002024 33 1 -0.000002588 0.000000824 0.000001044 34 1 0.000000519 0.000000579 0.000000076 35 1 0.000000150 -0.000001744 -0.000000753 36 1 0.000000029 -0.000003284 -0.000001390 37 1 -0.000000256 -0.000002280 -0.000000874 38 1 0.000000059 -0.000001288 -0.000000550 39 1 0.000001835 0.000001541 0.000000130 40 1 0.000001531 0.000000541 -0.000000201 41 1 0.000000874 0.000002045 0.000000597 42 1 0.000000124 0.000001516 0.000000596 43 1 -0.000000815 -0.000000463 0.000000036 44 1 -0.000001824 -0.000000930 0.000000161 45 1 -0.000001475 -0.000000558 0.000000130 46 1 0.000002266 -0.000000194 -0.000000731 47 1 0.000002309 -0.000001632 -0.000001334 48 1 0.000001953 -0.000000623 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000048 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -7.55D-11 DEPred=-3.39D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.90245133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 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0.00000 0.00794 D84 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D91 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D92 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D93 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D94 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D95 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D96 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.501901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947410 6.664826 2 9 0 -2.011688 10.803042 2.889751 3 9 0 2.350272 9.529789 -0.057525 4 8 0 1.107042 8.410705 4.442018 5 7 0 1.134203 11.170570 5.057571 6 7 0 2.182569 10.901277 5.861208 7 7 0 2.702027 12.555253 4.412910 8 7 0 -0.483028 7.355936 6.490641 9 7 0 3.712631 4.225073 12.039485 10 6 0 3.095495 11.755753 5.439682 11 6 0 1.462520 12.152729 4.199071 12 6 0 -0.086762 10.392906 5.137860 13 6 0 -0.045007 9.172796 4.182605 14 6 0 -1.330214 8.307874 4.366043 15 6 0 -1.303468 7.079281 3.446906 16 6 0 -1.463202 7.860775 5.798678 17 6 0 -2.194691 7.255939 8.035767 18 6 0 -0.875980 7.013166 7.769645 19 6 0 2.938059 4.698371 11.320589 20 6 0 0.107492 6.424504 8.696826 21 6 0 -0.142945 6.372194 10.074311 22 6 0 0.779639 5.804014 10.938439 23 6 0 1.975766 5.285850 10.427730 24 6 0 2.242373 5.340223 9.055385 25 6 0 1.310159 5.907492 8.199304 26 6 0 0.060982 9.664508 2.744026 27 6 0 1.175202 9.353324 1.965702 28 6 0 1.265694 9.842706 0.671718 29 6 0 0.286425 10.641190 0.103393 30 6 0 -0.830070 10.957684 0.870886 31 6 0 -0.920392 10.467504 2.162829 32 1 0 4.075837 11.808484 5.891496 33 1 0 0.775060 12.536835 3.457765 34 1 0 0.974049 7.975510 5.303727 35 1 0 -2.195505 8.928116 4.118685 36 1 0 -2.751205 7.051426 8.938320 37 1 0 -1.057005 6.792844 10.479343 38 1 0 0.584468 5.766647 12.004084 39 1 0 3.171345 4.937398 8.667955 40 1 0 1.505778 5.947106 7.134034 41 1 0 1.965578 8.736581 2.373483 42 1 0 0.399761 11.002871 -0.911429 43 1 0 -1.629399 11.578462 0.483736 44 1 0 -0.934991 11.038168 4.903585 45 1 0 -0.171395 10.052858 6.171520 46 1 0 -0.415497 6.478918 3.655517 47 1 0 -2.191296 6.465038 3.611129 48 1 0 -1.283002 7.385907 2.398731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828135 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660588 4.226025 4.800402 0.000000 5 N 5.455220 3.838118 5.507740 2.827808 0.000000 6 N 5.987356 5.141108 6.077870 3.061667 1.348118 7 N 7.641749 5.254462 5.409432 4.440957 2.188837 8 N 2.555512 5.213995 7.458666 2.799592 4.384125 9 N 9.343840 12.639428 13.279070 9.057048 10.180144 10 C 7.260186 5.787324 5.977420 4.017291 2.082093 11 C 6.584090 3.950455 5.078044 3.766713 1.345158 12 C 4.072475 2.987900 5.803114 2.416295 1.449815 13 C 4.022178 2.863042 4.882981 1.405451 2.479356 14 C 2.842615 2.978205 5.882772 2.440607 3.840129 15 C 3.723283 3.831239 5.624575 2.928053 5.027437 16 C 1.734137 4.173683 7.184936 2.957888 4.272060 17 C 1.716966 6.252752 9.556593 5.014973 5.939320 18 C 2.539539 6.282225 8.832139 4.118081 5.355388 19 C 8.188733 11.525884 12.375361 8.027999 9.185240 20 C 3.984525 7.575264 9.555706 4.800779 6.068233 21 C 4.696683 8.645375 10.901405 6.118882 7.058555 22 C 6.071702 9.877407 11.715781 7.007533 7.969332 23 C 6.755380 10.156787 11.317767 6.807947 8.011040 24 C 6.293531 9.271163 10.030416 5.656854 7.155662 25 C 4.977562 7.949367 9.076238 4.519351 6.132001 26 C 5.240783 2.369273 3.620454 2.355725 2.961843 27 C 6.417430 3.621024 2.346354 2.650531 3.586603 28 C 7.575730 4.072242 1.343883 4.036206 4.584345 29 C 7.801787 3.615427 2.349590 4.946933 5.053994 30 C 6.868846 2.344345 3.607687 4.795049 4.629473 31 C 5.548987 1.353488 4.062822 3.679078 3.618728 32 H 8.065465 6.861439 6.600066 4.739159 3.123391 33 H 6.732121 3.330862 4.886807 4.254870 2.134256 34 H 4.165820 4.768316 5.749156 0.974487 3.208528 35 H 2.834383 2.249315 6.202163 3.358433 4.122750 36 H 2.452843 7.155885 10.634499 6.078687 6.864689 37 H 4.417752 8.636840 11.407277 6.614367 7.304894 38 H 6.771132 10.732025 12.757810 8.028011 8.818085 39 H 7.120631 9.729196 9.894353 5.846687 7.485803 40 H 4.918507 7.346197 8.078818 3.670866 5.633324 41 H 6.582530 4.511701 2.585917 2.263210 3.717502 42 H 8.834246 4.505995 2.589134 5.989906 6.016352 43 H 7.291708 2.556625 4.508636 5.761144 5.359462 44 H 4.094843 2.295667 6.138466 3.359539 2.079136 45 H 3.531225 3.836595 6.740431 2.705964 2.048108 46 H 4.207420 4.672501 5.544725 2.582346 5.136041 47 H 3.481104 4.401241 6.593751 3.918549 5.940805 48 H 4.619240 3.528299 4.881609 3.307196 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480071 6.441618 0.000000 9 N 9.224094 11.339218 7.628600 0.000000 10 C 1.319563 1.359513 5.767905 10.032418 0.000000 11 C 2.201658 1.320655 5.660889 11.374657 2.088853 12 C 2.435474 3.602588 3.348167 10.005497 3.474939 13 C 3.281379 4.363514 2.969827 10.016505 4.256132 14 C 4.615290 5.856739 2.477464 10.048944 5.712046 15 C 5.708674 6.852986 3.164487 10.350853 6.722456 16 C 4.747654 6.427100 1.301697 8.885677 6.006784 17 C 6.097345 8.073765 2.308074 7.753216 7.414449 18 C 5.302289 7.401657 1.381215 6.860055 6.610104 19 C 8.297689 10.464336 6.488057 1.157923 9.187845 20 C 5.691061 7.916415 2.466482 5.385898 6.925270 21 C 6.608392 8.852996 3.731769 4.830891 7.807047 22 C 7.329979 9.584224 4.877059 3.508248 8.427499 23 C 7.240781 9.463072 5.082480 2.596094 8.245851 24 C 6.413398 8.591887 4.250744 3.508571 7.413512 25 C 5.582624 7.776041 2.869328 4.832121 6.708584 26 C 3.968318 4.256372 4.434250 11.372227 4.565975 27 C 4.311138 4.309568 5.216738 11.585275 4.639798 28 C 5.375131 4.839161 6.565204 12.914001 5.453567 29 C 6.067573 5.298180 7.223703 13.977688 6.132626 30 C 5.829450 5.251083 6.683911 13.809482 6.076254 31 C 4.847116 4.747997 5.348186 12.569056 5.340851 32 H 2.099620 2.152030 6.400578 9.769228 1.080735 33 H 3.229965 2.150778 6.133746 12.302872 3.150000 34 H 3.214253 4.975290 1.978815 8.181445 4.336964 35 H 5.108550 6.101518 3.321219 10.943663 6.142902 36 H 6.973672 8.972691 3.350893 7.706275 8.279799 37 H 6.978627 9.172638 4.068939 5.637103 8.201945 38 H 8.164146 10.401690 5.836390 3.487565 9.233961 39 H 6.665086 8.738271 4.893309 3.488210 7.544367 40 H 5.159646 7.245904 2.520735 5.647925 6.256070 41 H 4.110623 4.391341 4.985262 10.809140 4.449010 42 H 7.004094 6.004907 8.298800 14.987990 6.940491 43 H 6.626226 5.929062 7.431473 14.701869 6.849631 44 H 3.264194 3.971172 4.035077 10.905949 4.128818 45 H 2.521359 4.196575 2.733558 9.136835 3.756062 46 H 5.583214 6.871277 2.968442 9.613126 6.584474 47 H 6.623728 7.853546 3.464602 10.531429 7.699703 48 H 6.029657 6.830777 4.169482 11.308906 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827205 3.914052 2.551035 1.534591 0.000000 16 C 5.435022 2.956849 2.518804 1.506661 2.483360 17 C 7.216231 4.762540 4.810649 3.914175 4.677941 18 C 6.680770 4.355662 4.268650 3.669755 4.344328 19 C 10.414445 8.933274 8.937000 8.922577 9.254953 20 C 7.407999 5.334058 5.287207 4.936574 5.475509 21 C 8.397056 6.366932 6.524198 6.143353 6.765300 22 C 9.283943 7.446831 7.594079 7.342833 7.879639 23 C 9.285130 7.636672 7.628464 7.536988 7.918439 24 C 8.402511 6.804518 6.607928 6.600020 6.859471 25 C 7.418090 5.607384 5.350940 5.237108 5.548822 26 C 3.205107 2.506558 1.523983 2.531170 3.006520 27 C 3.592654 3.568735 2.536958 3.623770 3.675464 28 C 4.221039 4.698753 3.806972 4.768908 4.683885 29 C 4.521342 5.054382 4.348103 5.121335 5.137513 30 C 4.214371 4.367900 3.843128 4.414494 4.679957 31 C 3.558727 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181555 6.618660 7.568242 33 H 1.081515 2.856903 3.537607 4.810536 5.839974 34 H 4.348336 2.645115 1.931032 2.509850 3.072148 35 H 4.877063 2.762449 2.165317 1.092984 2.159909 36 H 8.138750 5.719112 5.868607 4.950111 5.679115 37 H 8.632391 6.514080 6.807144 6.304157 7.042581 38 H 10.122808 8.306494 8.554158 8.274269 8.860734 39 H 8.657483 7.269071 6.957146 7.080296 7.202150 40 H 6.864811 5.126989 4.639066 4.612792 4.771644 41 H 3.905882 3.820641 2.739645 3.875091 3.819102 42 H 5.344983 6.099399 5.431038 6.173130 6.106605 43 H 4.867593 5.044417 4.688193 5.085131 5.397150 44 H 2.736173 1.091211 2.188949 2.810633 4.234439 45 H 3.312052 1.091443 2.178593 2.765426 4.188946 46 H 6.001211 4.198179 2.769848 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474248 4.227975 0.000000 21 C 4.715929 3.024290 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263976 1.438171 2.789805 24 C 5.539911 4.939345 3.765102 2.455015 2.421146 25 C 4.155701 3.758860 2.487233 3.722156 1.400442 26 C 3.861022 6.236329 5.758850 10.319763 6.777582 27 C 4.886776 7.252647 6.585547 10.596704 7.417952 28 C 6.136827 8.537848 7.935592 11.944012 8.799312 29 C 6.574814 8.974321 8.560675 12.968182 9.573900 30 C 5.854472 8.179281 7.946962 12.750454 9.092529 31 C 4.506559 6.813911 6.585651 11.490652 7.752129 32 H 6.802498 8.040093 7.144439 9.017942 7.252922 33 H 5.688166 7.593774 7.199248 11.311237 8.077995 34 H 2.489645 4.245320 3.229468 7.127383 3.830099 35 H 2.120816 4.259074 4.328704 9.803654 5.703616 36 H 3.488746 1.079877 2.209917 6.601499 2.936579 37 H 4.818100 2.734931 2.724660 4.588578 2.160808 38 H 6.861879 5.068457 4.649430 2.673531 3.405619 39 H 6.185298 5.879595 4.636444 2.673578 3.405806 40 H 3.776261 4.027361 2.685751 4.597609 2.150682 41 H 4.924991 7.180641 6.337442 9.864257 6.984472 42 H 7.639957 10.041066 9.638791 13.993281 10.647320 43 H 6.488253 8.719916 8.630992 13.624782 9.850630 44 H 3.343057 5.069780 4.941500 9.816897 6.063113 45 H 2.571577 3.923252 3.505734 8.053082 4.429436 46 H 2.756874 4.791230 4.174148 8.553947 5.068656 47 H 2.695102 4.494770 4.395879 9.426938 5.581253 48 H 3.437675 5.711764 5.399196 10.229357 6.521025 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791957 2.407354 1.386972 0.000000 26 C 8.038283 9.086710 9.048666 7.955574 6.740599 27 C 8.739232 9.657333 9.422906 8.216291 7.123887 28 C 10.121139 11.043226 10.791149 9.566197 8.494259 29 C 10.854856 11.876017 11.752680 10.586036 9.433966 30 C 10.305430 11.423971 11.461923 10.391430 9.153728 31 C 8.942456 10.082141 10.175748 9.154202 7.887211 32 H 8.052783 8.508245 8.217814 7.430356 6.913513 33 H 9.089787 10.064363 10.129111 9.234587 8.168031 34 H 5.155266 6.041786 5.873084 4.756924 3.574078 35 H 6.798177 8.069730 8.394620 7.545777 6.169708 36 H 2.924868 4.245394 5.261165 5.279937 4.283620 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875693 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392136 2.145337 1.083807 41 H 8.327001 9.130437 8.762337 7.500646 6.509494 42 H 11.934160 12.945725 12.796275 11.610262 10.478415 43 H 11.013350 12.183945 12.307607 11.286248 10.016530 44 H 7.009640 8.170422 8.489867 7.733024 6.498177 45 H 5.364688 6.456056 6.741660 6.029252 4.846748 46 H 6.425464 7.411127 7.280413 6.125314 4.893916 47 H 6.780640 7.934286 8.075948 7.110735 5.798482 48 H 7.825719 8.926561 8.915976 7.805392 6.523561 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533738 5.463822 6.245579 7.016007 7.070948 33 H 3.044601 3.538518 3.906547 3.883818 3.429592 34 H 3.199762 3.616800 5.002697 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287378 8.326632 9.605385 10.008474 9.166957 37 H 8.326552 9.166290 10.530246 11.147866 10.474723 38 H 10.060618 10.676251 12.062373 12.863765 12.365108 39 H 8.192244 8.270743 9.572531 10.686802 10.632472 40 H 5.931162 6.198649 7.549493 8.541145 8.353987 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917402 4.969033 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347511 3.694321 4.800471 5.516774 5.290122 47 H 4.007647 4.731060 5.656814 5.990289 5.435599 48 H 2.667873 3.178209 3.938818 4.281186 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376792 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965707 4.924720 0.000000 35 H 2.796606 7.125244 4.720586 3.515374 0.000000 36 H 7.805686 8.861221 8.518260 5.285992 5.201889 37 H 9.093194 8.517690 9.254861 5.684265 6.805404 38 H 11.009676 9.276701 10.904648 7.065807 8.938828 39 H 9.467896 7.465833 9.520490 5.037486 8.088558 40 H 7.143750 6.519574 7.581123 2.783375 5.628342 41 H 3.371838 5.125056 4.127340 3.185701 4.516307 42 H 3.388287 7.774467 4.645832 6.937066 6.028438 43 H 2.134542 7.864253 3.942682 6.556791 4.534056 44 H 2.799573 5.165050 2.694564 3.631036 2.580171 45 H 4.099089 4.604303 3.798735 2.525962 3.094544 46 H 4.288572 7.319559 6.176965 2.624351 3.062927 47 H 4.442128 8.545726 6.759401 3.894332 2.514832 48 H 3.111813 7.776615 5.647056 3.725710 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304762 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294347 4.960116 4.302248 0.000000 40 H 4.753617 4.298165 4.959714 2.479222 0.000000 41 H 8.257414 8.866740 10.172338 7.450372 5.536734 42 H 11.070685 12.230951 13.937813 11.672028 9.566269 43 H 9.655697 11.096932 13.091860 11.581550 9.261099 44 H 5.955824 7.009047 8.973003 8.261469 6.070516 45 H 4.828996 5.474425 7.277481 6.601063 4.538341 46 H 5.804421 6.861099 8.438355 6.353445 4.009264 47 H 5.388535 6.968962 8.867599 7.527489 5.132978 48 H 6.710717 8.105497 9.918279 8.070909 5.680716 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522807 6.479798 6.126915 4.755450 4.377546 47 H 4.896047 6.910791 6.020250 4.915512 4.848511 48 H 3.518271 5.183751 4.622198 4.442344 4.752077 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932253060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000022 0.000017 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 262. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000202 -0.000002922 -0.000001192 2 9 -0.000000935 -0.000001321 -0.000000289 3 9 0.000001016 0.000002904 0.000000928 4 8 0.000000445 0.000001031 0.000000070 5 7 -0.000002053 0.000000889 0.000000910 6 7 -0.000002002 0.000001233 0.000001059 7 7 -0.000003057 0.000002111 0.000001786 8 7 0.000000515 -0.000000863 -0.000000398 9 7 0.000001309 0.000001281 0.000000185 10 6 -0.000002653 0.000002358 0.000001670 11 6 -0.000002405 0.000001174 0.000001145 12 6 -0.000001376 -0.000000139 0.000000327 13 6 -0.000000117 -0.000000311 -0.000000092 14 6 0.000000514 -0.000000998 -0.000000654 15 6 0.000001828 -0.000000838 -0.000000913 16 6 0.000000783 -0.000001647 -0.000000626 17 6 0.000000280 -0.000002751 -0.000001249 18 6 0.000000614 -0.000001487 -0.000000802 19 6 0.000000980 0.000000804 -0.000000144 20 6 0.000000597 -0.000000912 -0.000000643 21 6 0.000000189 -0.000001501 -0.000000772 22 6 0.000000400 -0.000000912 -0.000000516 23 6 0.000001137 0.000000127 -0.000000190 24 6 0.000001404 0.000000719 0.000000112 25 6 0.000001056 0.000000297 -0.000000231 26 6 0.000000033 0.000000408 0.000000194 27 6 0.000000459 0.000001480 0.000000519 28 6 0.000000595 0.000001845 0.000000581 29 6 0.000000127 0.000001165 0.000000477 30 6 -0.000000498 0.000000112 0.000000256 31 6 -0.000000557 -0.000000181 0.000000003 32 1 -0.000002833 0.000002916 0.000002002 33 1 -0.000002600 0.000000804 0.000001118 34 1 0.000000426 0.000000479 0.000000229 35 1 0.000000140 -0.000001700 -0.000000764 36 1 -0.000000068 -0.000003288 -0.000001407 37 1 -0.000000286 -0.000002343 -0.000000853 38 1 0.000000022 -0.000001302 -0.000000531 39 1 0.000001824 0.000001607 0.000000126 40 1 0.000001567 0.000000563 -0.000000186 41 1 0.000000876 0.000002014 0.000000581 42 1 0.000000130 0.000001533 0.000000574 43 1 -0.000000780 -0.000000443 0.000000030 44 1 -0.000001923 -0.000000883 0.000000143 45 1 -0.000001461 -0.000000643 0.000000244 46 1 0.000002314 -0.000000216 -0.000000694 47 1 0.000002288 -0.000001651 -0.000001317 48 1 0.000001940 -0.000000605 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000077 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 4.37D-11 DEPred=-1.50D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.46489046D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00001 -0.00001 2.13701 A41 2.15807 0.00000 0.00000 0.00001 0.00001 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 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0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-6.410402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.947312 6.664790 2 9 0 -2.011664 10.803090 2.889792 3 9 0 2.350235 9.529769 -0.057546 4 8 0 1.107026 8.410659 4.441995 5 7 0 1.134247 11.170524 5.057574 6 7 0 2.182631 10.901194 5.861175 7 7 0 2.702076 12.555198 4.412905 8 7 0 -0.483038 7.355948 6.490641 9 7 0 3.712668 4.225224 12.039531 10 6 0 3.095558 11.755666 5.439646 11 6 0 1.462557 12.152699 4.199089 12 6 0 -0.086728 10.392877 5.137876 13 6 0 -0.045008 9.172778 4.182603 14 6 0 -1.330233 8.307883 4.366041 15 6 0 -1.303525 7.079305 3.446884 16 6 0 -1.463219 7.860760 5.798670 17 6 0 -2.194727 7.255842 8.035730 18 6 0 -0.876000 7.013134 7.769631 19 6 0 2.938085 4.698487 11.320622 20 6 0 0.107482 6.424505 8.696822 21 6 0 -0.142996 6.372131 10.074297 22 6 0 0.779599 5.803989 10.938438 23 6 0 1.975780 5.285925 10.427750 24 6 0 2.242426 5.340359 9.055416 25 6 0 1.310200 5.907591 8.199323 26 6 0 0.060977 9.664508 2.744030 27 6 0 1.175181 9.353306 1.965691 28 6 0 1.265673 9.842703 0.671712 29 6 0 0.286418 10.641220 0.103408 30 6 0 -0.830063 10.957731 0.870917 31 6 0 -0.920383 10.467536 2.162854 32 1 0 4.075914 11.808369 5.891434 33 1 0 0.775082 12.536835 3.457812 34 1 0 0.974037 7.975474 5.303709 35 1 0 -2.195512 8.928149 4.118703 36 1 0 -2.751252 7.051289 8.938267 37 1 0 -1.057098 6.792703 10.479314 38 1 0 0.584397 5.766575 12.004075 39 1 0 3.171438 4.937611 8.668003 40 1 0 1.505853 5.947252 7.134061 41 1 0 1.965546 8.736538 2.373454 42 1 0 0.399752 11.002912 -0.911410 43 1 0 -1.629379 11.578534 0.483783 44 1 0 -0.934951 11.038156 4.903623 45 1 0 -0.171348 10.052816 6.171532 46 1 0 -0.415563 6.478921 3.655472 47 1 0 -2.191363 6.465076 3.611109 48 1 0 -1.283070 7.385947 2.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828175 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660608 4.226025 4.800400 0.000000 5 N 5.455302 3.838104 5.507736 2.827814 0.000000 6 N 5.987449 5.141094 6.077841 3.061660 1.348118 7 N 7.641831 5.254436 5.409431 4.440972 2.188837 8 N 2.555513 5.213982 7.458665 2.799584 4.384094 9 N 9.343842 12.639384 13.279070 9.057030 10.180038 10 C 7.260278 5.787303 5.977394 4.017293 2.082093 11 C 6.584164 3.950432 5.078058 3.766731 1.345158 12 C 4.072549 2.987898 5.803115 2.416296 1.449815 13 C 4.022208 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723235 3.831239 5.624568 2.928055 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272070 17 C 1.716966 6.252773 9.556597 5.014989 5.939379 18 C 2.539540 6.282223 8.832142 4.118085 5.355393 19 C 8.188735 11.525845 12.375361 8.027983 9.185144 20 C 3.984525 7.575249 9.555709 4.800776 6.068202 21 C 4.696680 8.645371 10.901428 6.118904 7.058571 22 C 6.071700 9.877392 11.715801 7.007547 7.969318 23 C 6.755382 10.156754 11.317768 6.807935 8.010960 24 C 6.293535 9.271119 10.030397 5.656813 7.155531 25 C 4.977567 7.949328 9.076218 4.519308 6.131885 26 C 5.240805 2.369274 3.620454 2.355725 2.961837 27 C 6.417441 3.621024 2.346354 2.650530 3.586600 28 C 7.575739 4.072242 1.343883 4.036204 4.584339 29 C 7.801802 3.615427 2.349590 4.946932 5.053983 30 C 6.868868 2.344345 3.607688 4.795048 4.629459 31 C 5.549014 1.353488 4.062822 3.679077 3.618716 32 H 8.065560 6.861417 6.600027 4.739157 3.123391 33 H 6.732182 3.330836 4.886849 4.254894 2.134255 34 H 4.165839 4.768315 5.749158 0.974487 3.208519 35 H 2.834388 2.249317 6.202163 3.358432 4.122744 36 H 2.452841 7.155911 10.634505 6.078706 6.864764 37 H 4.417746 8.636854 11.407316 6.614411 7.304968 38 H 6.771127 10.732016 12.757841 8.028037 8.818099 39 H 7.120637 9.729138 9.894317 5.846624 7.485623 40 H 4.918516 7.346149 8.078776 3.670784 5.633157 41 H 6.582537 4.511701 2.585917 2.263209 3.717505 42 H 8.834259 4.505995 2.589134 5.989904 6.016340 43 H 7.291734 2.556625 4.508636 5.761144 5.359446 44 H 4.094915 2.295666 6.138475 3.359540 2.079135 45 H 3.531319 3.836599 6.740428 2.705960 2.048109 46 H 4.207375 4.672499 5.544710 2.582345 5.136043 47 H 3.481025 4.401245 6.593746 3.918549 5.940806 48 H 4.619196 3.528296 4.881607 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480043 6.441594 0.000000 9 N 9.223973 11.339100 7.628601 0.000000 10 C 1.319563 1.359513 5.767882 10.032291 0.000000 11 C 2.201658 1.320655 5.660863 11.374549 2.088853 12 C 2.435475 3.602588 3.348130 10.005408 3.474939 13 C 3.281372 4.363516 2.969812 10.016474 4.256128 14 C 4.615289 5.856739 2.477467 10.048950 5.712045 15 C 5.708671 6.852988 3.164521 10.350920 6.722454 16 C 4.747669 6.427112 1.301697 8.885678 6.006799 17 C 6.097421 8.073829 2.308073 7.753218 7.414526 18 C 5.302305 7.401669 1.381215 6.860056 6.610122 19 C 8.297581 10.464232 6.488058 1.157923 9.187734 20 C 5.691036 7.916392 2.466482 5.385899 6.925250 21 C 6.608430 8.853028 3.731771 4.830890 7.807091 22 C 7.329979 9.584222 4.877061 3.508247 8.427505 23 C 7.240694 9.462991 5.082481 2.596094 8.245766 24 C 6.413239 8.591745 4.250744 3.508572 7.413353 25 C 5.582486 7.775922 2.869326 4.832122 6.708451 26 C 3.968299 4.256364 4.434241 11.372203 4.565958 27 C 4.311114 4.309568 5.216733 11.585263 4.639779 28 C 5.375103 4.839153 6.565202 12.913991 5.453540 29 C 6.067544 5.298158 7.223699 13.977669 6.132593 30 C 5.829425 5.251055 6.683904 13.809453 6.076223 31 C 4.847095 4.747975 5.348176 12.569024 5.340827 32 H 2.099620 2.152030 6.400558 9.769091 1.080735 33 H 3.229964 2.150778 6.133719 12.302772 3.150000 34 H 3.214235 4.975291 1.978809 8.181428 4.336956 35 H 5.108547 6.101508 3.321216 10.943656 6.142896 36 H 6.973770 8.972776 3.350893 7.706280 8.279898 37 H 6.978735 9.172734 4.068943 5.637100 8.202061 38 H 8.164183 10.401722 5.836392 3.487564 9.234006 39 H 6.664859 8.738066 4.893307 3.488212 7.544132 40 H 5.159438 7.245729 2.520733 5.647925 6.255868 41 H 4.110603 4.391355 4.985260 10.809136 4.448999 42 H 7.004064 6.004883 8.298797 14.987973 6.940456 43 H 6.626202 5.929028 7.431465 14.701835 6.849597 44 H 3.264197 3.971169 4.035035 10.905851 4.128819 45 H 2.521365 4.196576 2.733510 9.136729 3.756066 46 H 5.583210 6.871282 2.968487 9.613214 6.584473 47 H 6.623727 7.853547 3.464640 10.531515 7.699703 48 H 6.029650 6.830776 4.169511 11.308975 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755013 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216284 4.762585 4.810668 3.914174 4.677918 18 C 6.680774 4.355657 4.268651 3.669758 4.344341 19 C 10.414350 8.933192 8.936971 8.922582 9.255015 20 C 7.407971 5.334023 5.287196 4.936578 5.475542 21 C 8.397072 6.366932 6.524208 6.143358 6.765318 22 C 9.283930 7.446807 7.594078 7.342838 7.879671 23 C 9.285053 7.636601 7.628439 7.536993 7.918494 24 C 8.402385 6.804412 6.607882 6.600025 6.859544 25 C 7.417982 5.607286 5.350895 5.237112 5.548888 26 C 3.205108 2.506558 1.523983 2.531169 3.006517 27 C 3.592666 3.568736 2.536957 3.623768 3.675459 28 C 4.221046 4.698754 3.806972 4.768906 4.683879 29 C 4.521336 5.054382 4.348103 5.121334 5.137508 30 C 4.214355 4.367899 3.843128 4.414495 4.679954 31 C 3.558712 3.090519 2.553833 3.112252 3.643575 32 H 3.132447 4.460835 5.181548 6.618659 7.568239 33 H 1.081515 2.856901 3.537619 4.810536 5.839980 34 H 4.348338 2.645101 1.931029 2.509856 3.072167 35 H 4.877054 2.762447 2.165316 1.092984 2.159909 36 H 8.138819 5.719168 5.868630 4.950109 5.679084 37 H 8.632464 6.514125 6.807176 6.304163 7.042580 38 H 10.122822 8.306490 8.554168 8.274274 8.860758 39 H 8.657306 7.268932 6.957082 7.080300 7.202238 40 H 6.864656 5.126855 4.638997 4.612796 4.771731 41 H 3.905905 3.820643 2.739645 3.875088 3.819097 42 H 5.344976 6.099399 5.431038 6.173129 6.106601 43 H 4.867569 5.044416 4.688194 5.085133 5.397149 44 H 2.736168 1.091211 2.188950 2.810628 4.234435 45 H 3.312051 1.091443 2.178593 2.765430 4.188950 46 H 6.001217 4.198179 2.769845 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092018 48 H 5.788068 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715929 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722157 1.400441 26 C 3.861024 6.236342 5.758852 10.319741 6.777575 27 C 4.886776 7.252656 6.585550 10.596694 7.417951 28 C 6.136827 8.537856 7.935595 11.944003 8.799311 29 C 6.574815 8.974330 8.560677 12.968166 9.573896 30 C 5.854475 8.179294 7.946962 12.750428 9.092521 31 C 4.506563 6.813927 6.585651 11.490623 7.752119 32 H 6.802515 8.040177 7.144463 9.017824 7.252906 33 H 5.688170 7.593813 7.199244 11.311148 8.077964 34 H 2.489651 4.245336 3.229474 7.127367 3.830096 35 H 2.120816 4.259074 4.328702 9.803647 5.703612 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818102 2.734922 2.724659 4.588576 2.160809 38 H 6.861879 5.068452 4.649428 2.673531 3.405619 39 H 6.185299 5.879600 4.636445 2.673579 3.405806 40 H 3.776263 4.027370 2.685754 4.597608 2.150682 41 H 4.924989 7.180648 6.337446 9.864254 6.984474 42 H 7.639958 10.041075 9.638793 13.993267 10.647317 43 H 6.488257 8.719931 8.630993 13.624752 9.850620 44 H 3.343055 5.069816 4.941485 9.816806 6.063069 45 H 2.571588 3.923310 3.505727 8.052983 4.429388 46 H 2.756876 4.791210 4.174169 8.554030 5.068703 47 H 2.695098 4.494729 4.395890 9.427018 5.581291 48 H 3.437675 5.711743 5.399208 10.229421 6.521056 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086712 9.048648 7.955538 6.740564 27 C 8.739250 9.657346 9.422898 8.216262 7.123858 28 C 10.121157 11.043239 10.791143 9.566172 8.494234 29 C 10.854868 11.876022 11.752667 10.586008 9.433940 30 C 10.305436 11.423968 11.461903 10.391395 9.153698 31 C 8.942461 10.082137 10.175724 9.154164 7.887177 32 H 8.052839 8.508262 8.217725 7.430183 6.913372 33 H 9.089792 10.064343 10.129038 9.234475 8.167935 34 H 5.155286 6.041797 5.873071 4.756884 3.574035 35 H 6.798172 8.069724 8.394614 7.545772 6.169704 36 H 2.924862 4.245392 5.261169 5.279946 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327025 9.130457 8.762335 7.500621 6.509468 42 H 11.934172 12.945732 12.796264 11.610236 10.478391 43 H 11.013352 12.183938 12.307583 11.286213 10.016500 44 H 7.009626 8.170384 8.489788 7.732917 6.498080 45 H 5.364683 6.456022 6.741573 6.029125 4.846629 46 H 6.425497 7.411176 7.280489 6.125409 4.894003 47 H 6.780652 7.934317 8.076018 7.110833 5.798572 48 H 7.825738 8.926594 8.916032 7.805463 6.523623 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533716 5.463794 6.245542 7.015965 7.070911 33 H 3.044617 3.538553 3.906581 3.883835 3.429589 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742935 4.022163 4.969704 5.021672 4.065929 36 H 7.287395 8.326643 9.605395 10.008486 9.166974 37 H 8.326582 9.166326 10.530280 11.147894 10.474746 38 H 10.060630 10.676274 12.062396 12.863780 12.365113 39 H 8.192190 8.270695 9.572488 10.686758 10.632423 40 H 5.931107 6.198596 7.549448 8.541103 8.353944 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746384 3.990341 4.917410 4.969041 4.034872 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347504 3.694309 4.800459 5.516763 5.290113 47 H 4.007646 4.731056 5.656811 5.990287 5.435600 48 H 2.667872 3.178208 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376765 0.000000 33 H 2.972123 4.165173 0.000000 34 H 4.434430 4.965697 4.924727 0.000000 35 H 2.796607 7.125239 4.720574 3.515376 0.000000 36 H 7.805706 8.861331 8.518312 5.286011 5.201889 37 H 9.093216 8.517825 9.254913 5.684306 6.805401 38 H 11.009678 9.276763 10.904650 7.065830 8.938821 39 H 9.467842 7.465570 9.520337 5.037425 8.088552 40 H 7.143702 6.519358 7.580991 2.783289 5.628341 41 H 3.371838 5.125035 4.127383 3.185703 4.516305 42 H 3.388287 7.774421 4.645847 6.937067 6.028439 43 H 2.134543 7.864215 3.942666 6.556791 4.534059 44 H 2.799577 5.165052 2.694554 3.631023 2.580163 45 H 4.099091 4.604308 3.798731 2.525940 3.094547 46 H 4.288566 7.319557 6.176975 2.624375 3.062927 47 H 4.442129 8.545725 6.759404 3.894349 2.514835 48 H 3.111809 7.776607 5.647063 3.725731 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304745 0.000000 38 H 4.709163 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753630 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866782 10.172369 7.450326 5.536678 42 H 11.070695 12.230979 13.937829 11.671987 9.566230 43 H 9.655716 11.096951 13.091860 11.581501 9.261058 44 H 5.955872 7.009074 8.972982 8.261334 6.070393 45 H 4.829068 5.474474 7.277470 6.600902 4.538184 46 H 5.804393 6.861111 8.438396 6.353557 4.009375 47 H 5.388481 6.968940 8.867616 7.527613 5.133101 48 H 6.710687 8.105498 9.918304 8.070996 5.680796 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484649 5.966346 4.506576 0.000000 45 H 4.552395 7.169164 6.066643 1.778083 0.000000 46 H 3.522795 6.479787 6.126909 4.755446 4.377548 47 H 4.896041 6.910789 6.020253 4.915508 4.848515 48 H 3.518272 5.183747 4.622193 4.442340 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941755255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000046 -0.000035 0.000037 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2422 620. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000191 -0.000003001 -0.000001302 2 9 -0.000000980 -0.000001340 -0.000000257 3 9 0.000001074 0.000002901 0.000000877 4 8 0.000000533 0.000000616 0.000000417 5 7 -0.000001832 0.000000619 0.000000834 6 7 -0.000002156 0.000001560 0.000001311 7 7 -0.000002813 0.000002179 0.000001704 8 7 0.000000624 -0.000000852 -0.000000546 9 7 0.000001315 0.000001176 0.000000171 10 6 -0.000002608 0.000002167 0.000001609 11 6 -0.000002676 0.000001307 0.000001323 12 6 -0.000001444 -0.000000385 0.000000281 13 6 -0.000000214 0.000000243 0.000000112 14 6 0.000000592 -0.000001120 -0.000000631 15 6 0.000001817 -0.000000862 -0.000000798 16 6 0.000000218 -0.000001596 -0.000000876 17 6 0.000000047 -0.000002547 -0.000000984 18 6 0.000000361 -0.000001582 -0.000000896 19 6 0.000001010 0.000000905 -0.000000109 20 6 0.000000613 -0.000000921 -0.000000476 21 6 0.000000146 -0.000001409 -0.000000512 22 6 0.000000442 -0.000000948 -0.000000446 23 6 0.000000982 0.000000157 -0.000000134 24 6 0.000001350 0.000000731 -0.000000081 25 6 0.000001396 0.000000053 -0.000000352 26 6 -0.000000086 0.000000428 0.000000075 27 6 0.000000582 0.000001464 0.000000415 28 6 0.000000470 0.000001881 0.000000667 29 6 0.000000032 0.000001236 0.000000432 30 6 -0.000000337 0.000000096 0.000000130 31 6 -0.000000493 -0.000000305 0.000000032 32 1 -0.000002806 0.000002965 0.000002023 33 1 -0.000002586 0.000000859 0.000001001 34 1 0.000000561 0.000000647 -0.000000040 35 1 0.000000113 -0.000001789 -0.000000753 36 1 0.000000120 -0.000003337 -0.000001343 37 1 -0.000000280 -0.000002259 -0.000000880 38 1 0.000000027 -0.000001317 -0.000000564 39 1 0.000001849 0.000001571 0.000000115 40 1 0.000001510 0.000000584 -0.000000194 41 1 0.000000850 0.000002051 0.000000623 42 1 0.000000128 0.000001502 0.000000615 43 1 -0.000000834 -0.000000462 0.000000056 44 1 -0.000001829 -0.000000923 0.000000144 45 1 -0.000001528 -0.000000513 0.000000128 46 1 0.000002256 -0.000000194 -0.000000753 47 1 0.000002315 -0.000001611 -0.000001340 48 1 0.000001979 -0.000000627 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000051 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -6.09D-11 DEPred=-6.41D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.90216723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481048D-03 Quartic linear search produced a step of -0.16104. Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 0.00000 1.86868 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.295019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963074 7.947324 6.664795 2 9 0 -2.011670 10.803080 2.889782 3 9 0 2.350241 9.529772 -0.057544 4 8 0 1.107026 8.410666 4.441997 5 7 0 1.134241 11.170529 5.057576 6 7 0 2.182618 10.901203 5.861187 7 7 0 2.702075 12.555202 4.412915 8 7 0 -0.483036 7.355949 6.490641 9 7 0 3.712664 4.225199 12.039521 10 6 0 3.095549 11.755674 5.439663 11 6 0 1.462558 12.152702 4.199091 12 6 0 -0.086735 10.392882 5.137870 13 6 0 -0.045010 9.172781 4.182602 14 6 0 -1.330232 8.307883 4.366041 15 6 0 -1.303521 7.079302 3.446886 16 6 0 -1.463217 7.860762 5.798671 17 6 0 -2.194721 7.255857 8.035737 18 6 0 -0.875996 7.013141 7.769633 19 6 0 2.938083 4.698470 11.320615 20 6 0 0.107485 6.424508 8.696823 21 6 0 -0.142987 6.372140 10.074299 22 6 0 0.779606 5.803991 10.938437 23 6 0 1.975780 5.285915 10.427746 24 6 0 2.242422 5.340345 9.055411 25 6 0 1.310197 5.907583 8.199320 26 6 0 0.060977 9.664507 2.744027 27 6 0 1.175184 9.353308 1.965691 28 6 0 1.265676 9.842702 0.671712 29 6 0 0.286418 10.641213 0.103403 30 6 0 -0.830065 10.957721 0.870909 31 6 0 -0.920386 10.467528 2.162847 32 1 0 4.075900 11.808379 5.891460 33 1 0 0.775089 12.536835 3.457806 34 1 0 0.974039 7.975483 5.303713 35 1 0 -2.195513 8.928145 4.118702 36 1 0 -2.751243 7.051310 8.938277 37 1 0 -1.057085 6.792721 10.479318 38 1 0 0.584407 5.766580 12.004075 39 1 0 3.171429 4.937588 8.667995 40 1 0 1.505846 5.947240 7.134057 41 1 0 1.965551 8.736545 2.373459 42 1 0 0.399753 11.002902 -0.911416 43 1 0 -1.629384 11.578519 0.483772 44 1 0 -0.934956 11.038161 4.903609 45 1 0 -0.171363 10.052826 6.171527 46 1 0 -0.415558 6.478921 3.655476 47 1 0 -2.191358 6.465073 3.611112 48 1 0 -1.283065 7.385943 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828172 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660605 4.226025 4.800401 0.000000 5 N 5.455291 3.838112 5.507739 2.827812 0.000000 6 N 5.987431 5.141102 6.077853 3.061662 1.348118 7 N 7.641820 5.254451 5.409438 4.440969 2.188837 8 N 2.555512 5.213983 7.458666 2.799584 4.384095 9 N 9.343841 12.639392 13.279068 9.057033 10.180051 10 C 7.260261 5.787314 5.977408 4.017292 2.082093 11 C 6.584156 3.950446 5.078059 3.766728 1.345158 12 C 4.072540 2.987899 5.803114 2.416296 1.449815 13 C 4.022205 2.863042 4.882981 1.405451 2.479357 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723240 3.831235 5.624571 2.928056 5.027439 16 C 1.734138 4.173688 7.184936 2.957889 4.272068 17 C 1.716966 6.252771 9.556597 5.014986 5.939368 18 C 2.539539 6.282224 8.832142 4.118083 5.355388 19 C 8.188734 11.525852 12.375360 8.027985 9.185154 20 C 3.984525 7.575252 9.555708 4.800775 6.068201 21 C 4.696681 8.645374 10.901425 6.118901 7.058567 22 C 6.071701 9.877397 11.715798 7.007545 7.969318 23 C 6.755382 10.156760 11.317767 6.807936 8.010968 24 C 6.293534 9.271125 10.030397 5.656817 7.155543 25 C 4.977566 7.949333 9.076219 4.519312 6.131894 26 C 5.240804 2.369273 3.620454 2.355725 2.961842 27 C 6.417441 3.621024 2.346354 2.650531 3.586602 28 C 7.575740 4.072242 1.343883 4.036205 4.584343 29 C 7.801802 3.615427 2.349590 4.946933 5.053989 30 C 6.868868 2.344345 3.607688 4.795049 4.629467 31 C 5.549013 1.353487 4.062822 3.679078 3.618723 32 H 8.065541 6.861429 6.600045 4.739157 3.123391 33 H 6.732181 3.330854 4.886841 4.254890 2.134255 34 H 4.165837 4.768315 5.749159 0.974487 3.208515 35 H 2.834388 2.249316 6.202165 3.358433 4.122745 36 H 2.452841 7.155909 10.634505 6.078702 6.864750 37 H 4.417747 8.636856 11.407312 6.614406 7.304958 38 H 6.771128 10.732022 12.757838 8.028034 8.818097 39 H 7.120636 9.729145 9.894318 5.846630 7.485641 40 H 4.918515 7.346153 8.078778 3.670791 5.633171 41 H 6.582537 4.511700 2.585917 2.263209 3.717504 42 H 8.834260 4.505995 2.589134 5.989905 6.016347 43 H 7.291732 2.556625 4.508636 5.761144 5.359455 44 H 4.094913 2.295665 6.138468 3.359540 2.079135 45 H 3.531304 3.836596 6.740430 2.705964 2.048109 46 H 4.207380 4.672496 5.544714 2.582347 5.136044 47 H 3.481034 4.401240 6.593749 3.918551 5.940807 48 H 4.619201 3.528291 4.881610 3.307203 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480039 6.441592 0.000000 9 N 9.223984 11.339107 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032298 0.000000 11 C 2.201658 1.320655 5.660864 11.374560 2.088853 12 C 2.435475 3.602588 3.348135 10.005425 3.474940 13 C 3.281374 4.363518 2.969814 10.016479 4.256130 14 C 4.615288 5.856741 2.477467 10.048950 5.712045 15 C 5.708672 6.852991 3.164518 10.350912 6.722457 16 C 4.747662 6.427110 1.301697 8.885678 6.006794 17 C 6.097402 8.073815 2.308074 7.753217 7.414506 18 C 5.302293 7.401661 1.381215 6.860056 6.610110 19 C 8.297589 10.464237 6.488058 1.157923 9.187738 20 C 5.691029 7.916386 2.466482 5.385899 6.925240 21 C 6.608416 8.853016 3.731771 4.830890 7.807075 22 C 7.329972 9.584215 4.877061 3.508247 8.427494 23 C 7.240698 9.462992 5.082481 2.596094 8.245765 24 C 6.413251 8.591752 4.250744 3.508571 7.413360 25 C 5.582493 7.775926 2.869327 4.832122 6.708455 26 C 3.968307 4.256372 4.434242 11.372207 4.565967 27 C 4.311124 4.309573 5.216734 11.585264 4.639789 28 C 5.375115 4.839163 6.565202 12.913992 5.453554 29 C 6.067557 5.298174 7.223700 13.977672 6.132610 30 C 5.829437 5.251073 6.683905 13.809458 6.076239 31 C 4.847105 4.747990 5.348178 12.569030 5.340840 32 H 2.099620 2.152030 6.400551 9.769095 1.080735 33 H 3.229965 2.150778 6.133723 12.302783 3.150000 34 H 3.214231 4.975285 1.978810 8.181430 4.336950 35 H 5.108546 6.101513 3.321216 10.943657 6.142897 36 H 6.973746 8.972758 3.350893 7.706278 8.279874 37 H 6.978713 9.172715 4.068943 5.637101 8.202036 38 H 8.164172 10.401711 5.836393 3.487564 9.233991 39 H 6.664880 8.738080 4.893307 3.488211 7.544150 40 H 5.159454 7.245739 2.520733 5.647924 6.255880 41 H 4.110610 4.391354 4.985260 10.809135 4.449004 42 H 7.004078 6.004900 8.298797 14.987975 6.940474 43 H 6.626214 5.929048 7.431466 14.701841 6.849615 44 H 3.264196 3.971169 4.035045 10.905872 4.128819 45 H 2.521364 4.196575 2.733518 9.136752 3.756065 46 H 5.583212 6.871284 2.968483 9.613204 6.584476 47 H 6.623726 7.853550 3.464637 10.531504 7.699704 48 H 6.029654 6.830782 4.169509 11.308967 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956855 2.518806 1.506662 2.483360 17 C 7.216275 4.762580 4.810666 3.914175 4.677922 18 C 6.680770 4.355659 4.268651 3.669758 4.344340 19 C 10.414358 8.933207 8.936976 8.922582 9.255008 20 C 7.407970 5.334029 5.287197 4.936578 5.475539 21 C 8.397067 6.366935 6.524208 6.143359 6.765317 22 C 9.283929 7.446815 7.594080 7.342839 7.879668 23 C 9.285058 7.636614 7.628443 7.536994 7.918488 24 C 8.402395 6.804427 6.607888 6.600025 6.859536 25 C 7.417989 5.607300 5.350900 5.237111 5.548881 26 C 3.205114 2.506558 1.523983 2.531170 3.006517 27 C 3.592668 3.568735 2.536958 3.623769 3.675462 28 C 4.221050 4.698753 3.806972 4.768907 4.683881 29 C 4.521346 5.054382 4.348103 5.121335 5.137509 30 C 4.214368 4.367899 3.843128 4.414495 4.679952 31 C 3.558725 3.090519 2.553833 3.112251 3.643573 32 H 3.132448 4.460836 5.181551 6.618658 7.568241 33 H 1.081515 2.856902 3.537620 4.810541 5.839983 34 H 4.348333 2.645102 1.931029 2.509857 3.072169 35 H 4.877059 2.762445 2.165316 1.092984 2.159909 36 H 8.138808 5.719161 5.868627 4.950110 5.679089 37 H 8.632453 6.514124 6.807174 6.304164 7.042582 38 H 10.122819 8.306496 8.554169 8.274275 8.860756 39 H 8.657322 7.268951 6.957090 7.080300 7.202229 40 H 6.864667 5.126871 4.639004 4.612795 4.771722 41 H 3.905901 3.820642 2.739645 3.875090 3.819101 42 H 5.344986 6.099398 5.431038 6.173130 6.106601 43 H 4.867585 5.044416 4.688193 5.085132 5.397146 44 H 2.736168 1.091211 2.188949 2.810630 4.234435 45 H 3.312051 1.091443 2.178594 2.765427 4.188949 46 H 6.001219 4.198180 2.769847 2.164863 1.091992 47 H 6.785716 4.710427 3.502156 2.169655 1.092017 48 H 5.788073 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401043 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939348 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236341 5.758852 10.319744 6.777576 27 C 4.886777 7.252656 6.585550 10.596695 7.417950 28 C 6.136828 8.537855 7.935594 11.944004 8.799311 29 C 6.574816 8.974330 8.560677 12.968168 9.573896 30 C 5.854475 8.179294 7.946963 12.750433 9.092522 31 C 4.506563 6.813926 6.585652 11.490628 7.752121 32 H 6.802507 8.040154 7.144447 9.017825 7.252893 33 H 5.688174 7.593810 7.199245 11.311158 8.077967 34 H 2.489651 4.245333 3.229472 7.127369 3.830095 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734923 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185299 5.879600 4.636445 2.673579 3.405806 40 H 3.776263 4.027369 2.685754 4.597608 2.150682 41 H 4.924990 7.180647 6.337445 9.864253 6.984473 42 H 7.639959 10.041075 9.638794 13.993269 10.647317 43 H 6.488257 8.719930 8.630993 13.624757 9.850622 44 H 3.343061 5.069818 4.941493 9.816826 6.063081 45 H 2.571586 3.923301 3.505729 8.053005 4.429398 46 H 2.756875 4.791214 4.174168 8.554021 5.068699 47 H 2.695098 4.494736 4.395890 9.427008 5.581288 48 H 3.437675 5.711747 5.399208 10.229413 6.521054 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086714 9.048651 7.955542 6.740568 27 C 8.739249 9.657345 9.422899 8.216265 7.123860 28 C 10.121155 11.043238 10.791143 9.566173 8.494236 29 C 10.854868 11.876023 11.752669 10.586010 9.433942 30 C 10.305437 11.423971 11.461906 10.391399 9.153701 31 C 8.942462 10.082139 10.175729 9.154169 7.887181 32 H 8.052817 8.508244 8.217721 7.430189 6.913374 33 H 9.089792 10.064346 10.129046 9.234486 8.167943 34 H 5.155283 6.041796 5.873072 4.756888 3.574039 35 H 6.798174 8.069725 8.394616 7.545772 6.169704 36 H 2.924862 4.245391 5.261168 5.279944 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327022 9.130455 8.762334 7.500622 6.509469 42 H 11.934172 12.945732 12.796265 11.610238 10.478392 43 H 11.013354 12.183942 12.307587 11.286217 10.016503 44 H 7.009636 8.170398 8.489806 7.732936 6.498096 45 H 5.364688 6.456034 6.741592 6.029147 4.846649 46 H 6.425495 7.411172 7.280481 6.125399 4.893994 47 H 6.780652 7.934315 8.076011 7.110823 5.798563 48 H 7.825737 8.926591 8.916026 7.805455 6.523617 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463807 6.245560 7.015986 7.070930 33 H 3.044619 3.538548 3.906577 3.883839 3.429601 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742937 4.022165 4.969706 5.021674 4.065930 36 H 7.287393 8.326642 9.605394 10.008486 9.166973 37 H 8.326580 9.166323 10.530277 11.147893 10.474746 38 H 10.060631 10.676272 12.062394 12.863780 12.365115 39 H 8.192196 8.270699 9.572491 10.686762 10.632428 40 H 5.931111 6.198600 7.549451 8.541106 8.353947 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347504 3.694312 4.800461 5.516763 5.290112 47 H 4.007646 4.731059 5.656813 5.990287 5.435598 48 H 2.667872 3.178211 3.938818 4.281182 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434431 4.965691 4.924723 0.000000 35 H 2.796608 7.125239 4.720583 3.515377 0.000000 36 H 7.805705 8.861302 8.518308 5.286007 5.201889 37 H 9.093216 8.517793 9.254909 5.684301 6.805402 38 H 11.009681 9.276741 10.904652 7.065827 8.938823 39 H 9.467848 7.465587 9.520351 5.037432 8.088553 40 H 7.143706 6.519370 7.581002 2.783298 5.628341 41 H 3.371838 5.125043 4.127373 3.185703 4.516308 42 H 3.388287 7.774444 4.645851 6.937068 6.028441 43 H 2.134542 7.864235 3.942682 6.556791 4.534059 44 H 2.799573 5.165052 2.694555 3.631025 2.580165 45 H 4.099089 4.604307 3.798731 2.525945 3.094541 46 H 4.288564 7.319559 6.176977 2.624378 3.062927 47 H 4.442127 8.545726 6.759409 3.894351 2.514834 48 H 3.111806 7.776613 5.647067 3.725733 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304745 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866777 10.172366 7.450330 5.536682 42 H 11.070696 12.230978 13.937829 11.671990 9.566232 43 H 9.655715 11.096951 13.091863 11.581506 9.261061 44 H 5.955873 7.009080 8.972995 8.261355 6.070411 45 H 4.829056 5.474472 7.277479 6.600929 4.538208 46 H 5.804398 6.861111 8.438392 6.353545 4.009364 47 H 5.388491 6.968944 8.867615 7.527600 5.133089 48 H 6.710692 8.105500 9.918302 8.070987 5.680788 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522800 6.479787 6.126906 4.755448 4.377550 47 H 4.896046 6.910789 6.020249 4.915509 4.848513 48 H 3.518277 5.183747 4.622190 4.442339 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937674285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000006 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 115. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2284 2087. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000066 -0.000002953 -0.000001240 2 9 -0.000001026 -0.000001302 -0.000000260 3 9 0.000001003 0.000002911 0.000000929 4 8 0.000000374 0.000000984 0.000000167 5 7 -0.000002157 0.000000792 0.000000968 6 7 -0.000002009 0.000001331 0.000001056 7 7 -0.000003002 0.000002247 0.000001775 8 7 0.000000668 -0.000000995 -0.000000493 9 7 0.000001275 0.000001288 0.000000153 10 6 -0.000002624 0.000002223 0.000001698 11 6 -0.000002440 0.000001114 0.000001086 12 6 -0.000001408 -0.000000202 0.000000298 13 6 0.000000034 -0.000000043 0.000000022 14 6 0.000000527 -0.000001153 -0.000000596 15 6 0.000001912 -0.000000869 -0.000000917 16 6 0.000000370 -0.000001395 -0.000000719 17 6 0.000000204 -0.000002749 -0.000001202 18 6 0.000000479 -0.000001430 -0.000000718 19 6 0.000001274 0.000000650 0.000000101 20 6 0.000000602 -0.000000954 -0.000000554 21 6 0.000000217 -0.000001446 -0.000000724 22 6 0.000000272 -0.000000875 -0.000000467 23 6 0.000000892 0.000000241 -0.000000206 24 6 0.000001406 0.000000771 -0.000000228 25 6 0.000001129 0.000000171 -0.000000247 26 6 0.000000016 0.000000383 0.000000238 27 6 0.000000460 0.000001484 0.000000494 28 6 0.000000579 0.000001847 0.000000568 29 6 0.000000081 0.000001182 0.000000512 30 6 -0.000000454 0.000000121 0.000000156 31 6 -0.000000422 -0.000000253 0.000000003 32 1 -0.000002814 0.000002934 0.000002004 33 1 -0.000002602 0.000000805 0.000001109 34 1 0.000000468 0.000000517 0.000000098 35 1 0.000000098 -0.000001774 -0.000000764 36 1 0.000000015 -0.000003342 -0.000001392 37 1 -0.000000299 -0.000002304 -0.000000865 38 1 0.000000037 -0.000001317 -0.000000545 39 1 0.000001863 0.000001590 0.000000144 40 1 0.000001541 0.000000589 -0.000000198 41 1 0.000000863 0.000002021 0.000000592 42 1 0.000000132 0.000001523 0.000000587 43 1 -0.000000799 -0.000000442 0.000000039 44 1 -0.000001841 -0.000000898 0.000000172 45 1 -0.000001475 -0.000000599 0.000000196 46 1 0.000002264 -0.000000190 -0.000000715 47 1 0.000002293 -0.000001631 -0.000001318 48 1 0.000001956 -0.000000604 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003342 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000058 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 164 DE= 5.05D-11 DEPred=-7.30D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.08817025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.332640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963097 7.947265 6.664773 2 9 0 -2.011654 10.803111 2.889808 3 9 0 2.350217 9.529758 -0.057557 4 8 0 1.107018 8.410640 4.441983 5 7 0 1.134267 11.170502 5.057578 6 7 0 2.182655 10.901154 5.861167 7 7 0 2.702103 12.555170 4.412910 8 7 0 -0.483042 7.355954 6.490641 9 7 0 3.712686 4.225292 12.039550 10 6 0 3.095587 11.755624 5.439639 11 6 0 1.462578 12.152683 4.199101 12 6 0 -0.086714 10.392865 5.137881 13 6 0 -0.045010 9.172771 4.182601 14 6 0 -1.330242 8.307888 4.366040 15 6 0 -1.303551 7.079316 3.446873 16 6 0 -1.463227 7.860754 5.798666 17 6 0 -2.194744 7.255798 8.035713 18 6 0 -0.876009 7.013120 7.769624 19 6 0 2.938098 4.698540 11.320637 20 6 0 0.107478 6.424506 8.696820 21 6 0 -0.143018 6.372104 10.074291 22 6 0 0.779583 5.803978 10.938436 23 6 0 1.975787 5.285960 10.427759 24 6 0 2.242451 5.340423 9.055429 25 6 0 1.310220 5.907637 8.199331 26 6 0 0.060974 9.664508 2.744031 27 6 0 1.175171 9.353298 1.965685 28 6 0 1.265661 9.842701 0.671708 29 6 0 0.286412 10.641232 0.103413 30 6 0 -0.830060 10.957751 0.870928 31 6 0 -0.920380 10.467549 2.162864 32 1 0 4.075947 11.808313 5.891419 33 1 0 0.775100 12.536834 3.457834 34 1 0 0.974032 7.975460 5.303702 35 1 0 -2.195516 8.928164 4.118711 36 1 0 -2.751273 7.051226 8.938244 37 1 0 -1.057139 6.792641 10.479301 38 1 0 0.584366 5.766542 12.004070 39 1 0 3.171482 4.937709 8.668023 40 1 0 1.505887 5.947320 7.134072 41 1 0 1.965531 8.736519 2.373441 42 1 0 0.399746 11.002927 -0.911404 43 1 0 -1.629372 11.578565 0.483802 44 1 0 -0.934932 11.038153 4.903636 45 1 0 -0.171332 10.052799 6.171536 46 1 0 -0.415593 6.478923 3.655450 47 1 0 -2.191393 6.465094 3.611099 48 1 0 -1.283100 7.385966 2.398705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828194 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660616 4.226025 4.800400 0.000000 5 N 5.455339 3.838102 5.507738 2.827816 0.000000 6 N 5.987488 5.141091 6.077836 3.061657 1.348118 7 N 7.641869 5.254432 5.409437 4.440976 2.188837 8 N 2.555512 5.213976 7.458665 2.799580 4.384077 9 N 9.343843 12.639365 13.279069 9.057022 10.179986 10 C 7.260316 5.787299 5.977392 4.017293 2.082093 11 C 6.584199 3.950429 5.078068 3.766737 1.345158 12 C 4.072584 2.987897 5.803117 2.416296 1.449815 13 C 4.022223 2.863043 4.882980 1.405451 2.479356 14 C 2.842611 2.978208 5.882768 2.440606 3.840129 15 C 3.723213 3.831238 5.624564 2.928056 5.027438 16 C 1.734139 4.173691 7.184934 2.957891 4.272074 17 C 1.716966 6.252783 9.556599 5.014996 5.939404 18 C 2.539540 6.282223 8.832144 4.118088 5.355392 19 C 8.188735 11.525828 12.375361 8.027976 9.185097 20 C 3.984525 7.575242 9.555710 4.800775 6.068184 21 C 4.696679 8.645370 10.901438 6.118913 7.058576 22 C 6.071699 9.877386 11.715810 7.007553 7.969309 23 C 6.755382 10.156740 11.317768 6.807929 8.010920 24 C 6.293537 9.271099 10.030388 5.656795 7.155468 25 C 4.977569 7.949311 9.076209 4.519289 6.131829 26 C 5.240816 2.369273 3.620454 2.355724 2.961837 27 C 6.417447 3.621024 2.346354 2.650530 3.586601 28 C 7.575744 4.072242 1.343883 4.036204 4.584340 29 C 7.801809 3.615427 2.349590 4.946932 5.053982 30 C 6.868879 2.344345 3.607688 4.795048 4.629458 31 C 5.549028 1.353488 4.062822 3.679077 3.618714 32 H 8.065600 6.861413 6.600021 4.739154 3.123391 33 H 6.732215 3.330833 4.886867 4.254903 2.134255 34 H 4.165849 4.768314 5.749159 0.974487 3.208512 35 H 2.834391 2.249319 6.202162 3.358432 4.122743 36 H 2.452840 7.155924 10.634507 6.078714 6.864796 37 H 4.417743 8.636861 11.407334 6.614431 7.304999 38 H 6.771125 10.732014 12.757855 8.028049 8.818102 39 H 7.120639 9.729112 9.894299 5.846595 7.485537 40 H 4.918520 7.346127 8.078755 3.670747 5.633078 41 H 6.582540 4.511701 2.585917 2.263208 3.717508 42 H 8.834265 4.505995 2.589134 5.989904 6.016340 43 H 7.291746 2.556625 4.508636 5.761144 5.359444 44 H 4.094954 2.295665 6.138476 3.359540 2.079134 45 H 3.531360 3.836599 6.740429 2.705960 2.048109 46 H 4.207354 4.672497 5.544703 2.582345 5.136044 47 H 3.480989 4.401246 6.593742 3.918550 5.940807 48 H 4.619176 3.528293 4.881604 3.307205 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480025 6.441580 0.000000 9 N 9.223912 11.339037 7.628602 0.000000 10 C 1.319563 1.359513 5.767866 10.032224 0.000000 11 C 2.201658 1.320655 5.660848 11.374496 2.088853 12 C 2.435475 3.602588 3.348113 10.005370 3.474940 13 C 3.281369 4.363518 2.969805 10.016460 4.256127 14 C 4.615288 5.856740 2.477469 10.048953 5.712044 15 C 5.708669 6.852989 3.164536 10.350951 6.722454 16 C 4.747673 6.427116 1.301697 8.885679 6.006804 17 C 6.097450 8.073856 2.308073 7.753219 7.414555 18 C 5.302306 7.401670 1.381215 6.860056 6.610124 19 C 8.297525 10.464177 6.488059 1.157923 9.187674 20 C 5.691017 7.916375 2.466482 5.385899 6.925232 21 C 6.608439 8.853036 3.731772 4.830890 7.807102 22 C 7.329972 9.584214 4.877062 3.508247 8.427498 23 C 7.240647 9.462946 5.082481 2.596094 8.245717 24 C 6.413161 8.591673 4.250744 3.508572 7.413271 25 C 5.582416 7.775861 2.869326 4.832123 6.708381 26 C 3.968295 4.256365 4.434238 11.372192 4.565955 27 C 4.311109 4.309572 5.216731 11.585257 4.639776 28 C 5.375098 4.839157 6.565200 12.913986 5.453537 29 C 6.067539 5.298159 7.223697 13.977661 6.132588 30 C 5.829420 5.251053 6.683901 13.809441 6.076218 31 C 4.847091 4.747973 5.348172 12.569010 5.340822 32 H 2.099620 2.152030 6.400542 9.769016 1.080735 33 H 3.229964 2.150778 6.133706 12.302723 3.150000 34 H 3.214222 4.975286 1.978807 8.181420 4.336947 35 H 5.108545 6.101507 3.321214 10.943653 6.142894 36 H 6.973808 8.972811 3.350893 7.706281 8.279937 37 H 6.978776 9.172771 4.068945 5.637100 8.202105 38 H 8.164192 10.401729 5.836393 3.487564 9.234017 39 H 6.664751 8.737964 4.893307 3.488213 7.544016 40 H 5.159339 7.245642 2.520733 5.647925 6.255769 41 H 4.110598 4.391362 4.985259 10.809134 4.448998 42 H 7.004059 6.004883 8.298795 14.987966 6.940451 43 H 6.626197 5.929023 7.431462 14.701820 6.849591 44 H 3.264198 3.971167 4.035019 10.905810 4.128819 45 H 2.521367 4.196576 2.733489 9.136686 3.756068 46 H 5.583208 6.871284 2.968508 9.613254 6.584473 47 H 6.623725 7.853548 3.464658 10.531554 7.699702 48 H 6.029648 6.830778 4.169525 11.309007 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435035 2.956858 2.518808 1.506662 2.483359 17 C 7.216307 4.762606 4.810677 3.914174 4.677909 18 C 6.680773 4.355655 4.268651 3.669759 4.344347 19 C 10.414302 8.933157 8.936958 8.922585 9.255044 20 C 7.407955 5.334007 5.287191 4.936580 5.475557 21 C 8.397076 6.366933 6.524212 6.143361 6.765327 22 C 9.283921 7.446798 7.594078 7.342841 7.879686 23 C 9.285013 7.636570 7.628428 7.536996 7.918520 24 C 8.402323 6.804364 6.607861 6.600027 6.859577 25 C 7.417928 5.607243 5.350875 5.237113 5.548918 26 C 3.205111 2.506559 1.523983 2.531169 3.006516 27 C 3.592674 3.568737 2.536957 3.623766 3.675456 28 C 4.221054 4.698755 3.806972 4.768905 4.683875 29 C 4.521340 5.054383 4.348103 5.121334 5.137505 30 C 4.214355 4.367899 3.843128 4.414495 4.679951 31 C 3.558712 3.090519 2.553833 3.112252 3.643573 32 H 3.132447 4.460836 5.181546 6.618657 7.568237 33 H 1.081515 2.856901 3.537624 4.810539 5.839984 34 H 4.348335 2.645095 1.931028 2.509860 3.072178 35 H 4.877053 2.762445 2.165316 1.092984 2.159909 36 H 8.138850 5.719194 5.868641 4.950108 5.679070 37 H 8.632493 6.514146 6.807191 6.304166 7.042581 38 H 10.122825 8.306489 8.554173 8.274277 8.860769 39 H 8.657221 7.268870 6.957053 7.080302 7.202278 40 H 6.864581 5.126795 4.638965 4.612798 4.771770 41 H 3.905915 3.820644 2.739645 3.875086 3.819094 42 H 5.344980 6.099399 5.431038 6.173128 6.106597 43 H 4.867568 5.044416 4.688194 5.085133 5.397146 44 H 2.736166 1.091211 2.188950 2.810628 4.234434 45 H 3.312050 1.091443 2.178593 2.765430 4.188951 46 H 6.001220 4.198179 2.769845 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239796 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608809 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024284 2.501933 3.721219 1.401042 22 C 5.973086 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722157 1.400441 26 C 3.861025 6.236349 5.758852 10.319731 6.777572 27 C 4.886776 7.252660 6.585551 10.596689 7.417950 28 C 6.136827 8.537859 7.935596 11.943999 8.799310 29 C 6.574816 8.974335 8.560678 12.968158 9.573894 30 C 5.854476 8.179301 7.946963 12.750417 9.092517 31 C 4.506564 6.813935 6.585652 11.490610 7.752114 32 H 6.802519 8.040208 7.144465 9.017758 7.252888 33 H 5.688174 7.593833 7.199244 11.311104 8.077948 34 H 2.489654 4.245344 3.229477 7.127360 3.830095 35 H 2.120816 4.259075 4.328702 9.803644 5.703610 36 H 3.488745 1.079877 2.209918 6.601505 2.936583 37 H 4.818103 2.734918 2.724659 4.588576 2.160809 38 H 6.861880 5.068450 4.649428 2.673531 3.405619 39 H 6.185299 5.879603 4.636446 2.673579 3.405806 40 H 3.776265 4.027374 2.685756 4.597608 2.150683 41 H 4.924988 7.180651 6.337448 9.864252 6.984475 42 H 7.639958 10.041079 9.638794 13.993261 10.647316 43 H 6.488259 8.719939 8.630993 13.624739 9.850616 44 H 3.343058 5.069837 4.941483 9.816769 6.063052 45 H 2.571592 3.923336 3.505724 8.052943 4.429369 46 H 2.756876 4.791202 4.174179 8.554068 5.068725 47 H 2.695096 4.494712 4.395895 9.427054 5.581309 48 H 3.437674 5.711734 5.399214 10.229450 6.521071 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038299 9.086714 9.048639 7.955521 6.740549 27 C 8.739258 9.657351 9.422894 8.216249 7.123845 28 C 10.121165 11.043245 10.791140 9.566160 8.494223 29 C 10.854873 11.876025 11.752662 10.585994 9.433928 30 C 10.305439 11.423968 11.461894 10.391379 9.153684 31 C 8.942463 10.082135 10.175714 9.154147 7.887161 32 H 8.052853 8.508256 8.217672 7.430092 6.913297 33 H 9.089793 10.064332 10.129002 9.234421 8.167888 34 H 5.155295 6.041802 5.873065 4.756866 3.574015 35 H 6.798170 8.069721 8.394612 7.545769 6.169702 36 H 2.924860 4.245390 5.261171 5.279949 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327036 9.130466 8.762334 7.500608 6.509455 42 H 11.934178 12.945735 12.796259 11.610224 10.478380 43 H 11.013354 12.183936 12.307572 11.286196 10.016487 44 H 7.009623 8.170371 8.489756 7.732871 6.498039 45 H 5.364682 6.456010 6.741537 6.029071 4.846578 46 H 6.425513 7.411199 7.280523 6.125451 4.894042 47 H 6.780659 7.934333 8.076051 7.110878 5.798613 48 H 7.825748 8.926610 8.916058 7.805495 6.523652 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533711 5.463789 6.245536 7.015958 7.070904 33 H 3.044626 3.538568 3.906597 3.883847 3.429595 34 H 3.199762 3.616802 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065930 36 H 7.287403 8.326648 9.605399 10.008492 9.166982 37 H 8.326596 9.166342 10.530296 11.147907 10.474757 38 H 10.060636 10.676284 12.062406 12.863787 12.365116 39 H 8.192165 8.270673 9.572468 10.686737 10.632400 40 H 5.931081 6.198572 7.549427 8.541083 8.353924 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746384 3.990342 4.917411 4.969041 4.034872 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347500 3.694303 4.800452 5.516756 5.290109 47 H 4.007645 4.731054 5.656808 5.990285 5.435599 48 H 2.667872 3.178207 3.938813 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376759 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434430 4.965686 4.924727 0.000000 35 H 2.796608 7.125237 4.720574 3.515378 0.000000 36 H 7.805716 8.861373 8.518338 5.286019 5.201890 37 H 9.093227 8.517875 9.254937 5.684324 6.805399 38 H 11.009681 9.276779 10.904649 7.065840 8.938819 39 H 9.467818 7.465439 9.520263 5.037398 8.088550 40 H 7.143680 6.519251 7.580928 2.783249 5.628340 41 H 3.371838 5.125031 4.127399 3.185704 4.516305 42 H 3.388287 7.774413 4.645858 6.937067 6.028440 43 H 2.134543 7.864208 3.942668 6.556791 4.534061 44 H 2.799577 5.165052 2.694550 3.631017 2.580162 45 H 4.099091 4.604310 3.798729 2.525932 3.094546 46 H 4.288563 7.319555 6.176981 2.624389 3.062927 47 H 4.442129 8.545724 6.759408 3.894358 2.514836 48 H 3.111807 7.776605 5.647068 3.725743 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304737 0.000000 38 H 4.709160 2.464212 0.000000 39 H 6.294362 4.960114 4.302248 0.000000 40 H 4.753636 4.298166 4.959714 2.479219 0.000000 41 H 8.257426 8.866801 10.172384 7.450305 5.536652 42 H 11.070701 12.230993 13.937836 11.671967 9.566211 43 H 9.655726 11.096960 13.091861 11.581478 9.261040 44 H 5.955900 7.009090 8.972977 8.261275 6.070340 45 H 4.829100 5.474498 7.277467 6.600834 4.538117 46 H 5.804381 6.861117 8.438415 6.353608 4.009426 47 H 5.388458 6.968932 8.867624 7.527670 5.133157 48 H 6.710674 8.105500 9.918316 8.071036 5.680832 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484651 5.966347 4.506576 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522789 6.479781 6.126905 4.755446 4.377550 47 H 4.896038 6.910787 6.020253 4.915508 4.848516 48 H 3.518272 5.183744 4.622190 4.442338 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8944148291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000026 -0.000020 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2414 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3024 2459. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 -0.000002993 -0.000001296 2 9 -0.000001008 -0.000001331 -0.000000245 3 9 0.000001073 0.000002916 0.000000887 4 8 0.000000484 0.000000632 0.000000441 5 7 -0.000001815 0.000000602 0.000000805 6 7 -0.000002164 0.000001622 0.000001319 7 7 -0.000002799 0.000002150 0.000001663 8 7 0.000000730 -0.000000907 -0.000000529 9 7 0.000001272 0.000001173 0.000000124 10 6 -0.000002621 0.000002152 0.000001665 11 6 -0.000002708 0.000001303 0.000001351 12 6 -0.000001396 -0.000000442 0.000000231 13 6 -0.000000173 0.000000305 0.000000125 14 6 0.000000595 -0.000001168 -0.000000637 15 6 0.000001851 -0.000000863 -0.000000804 16 6 0.000000138 -0.000001597 -0.000000809 17 6 0.000000044 -0.000002508 -0.000001008 18 6 0.000000362 -0.000001566 -0.000000944 19 6 0.000001077 0.000000887 -0.000000051 20 6 0.000000621 -0.000000929 -0.000000464 21 6 0.000000172 -0.000001377 -0.000000566 22 6 0.000000503 -0.000000973 -0.000000466 23 6 0.000000901 0.000000192 -0.000000161 24 6 0.000001339 0.000000721 -0.000000075 25 6 0.000001362 0.000000034 -0.000000327 26 6 -0.000000091 0.000000419 0.000000096 27 6 0.000000602 0.000001480 0.000000383 28 6 0.000000465 0.000001862 0.000000694 29 6 0.000000036 0.000001235 0.000000436 30 6 -0.000000352 0.000000091 0.000000098 31 6 -0.000000469 -0.000000332 0.000000049 32 1 -0.000002808 0.000002978 0.000002027 33 1 -0.000002582 0.000000853 0.000000996 34 1 0.000000564 0.000000652 -0.000000045 35 1 0.000000092 -0.000001791 -0.000000774 36 1 0.000000127 -0.000003337 -0.000001331 37 1 -0.000000289 -0.000002235 -0.000000885 38 1 0.000000042 -0.000001316 -0.000000561 39 1 0.000001842 0.000001558 0.000000133 40 1 0.000001495 0.000000588 -0.000000203 41 1 0.000000854 0.000002067 0.000000622 42 1 0.000000127 0.000001501 0.000000613 43 1 -0.000000843 -0.000000469 0.000000059 44 1 -0.000001850 -0.000000913 0.000000126 45 1 -0.000001523 -0.000000511 0.000000147 46 1 0.000002249 -0.000000186 -0.000000748 47 1 0.000002301 -0.000001610 -0.000001332 48 1 0.000001983 -0.000000619 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003337 RMS 0.000001256 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 0.000000073 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.77D-11 DEPred=-2.33D-11 R=-7.60D-01 Trust test=-7.60D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.26490105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481038D-03 Quartic linear search produced a step of -0.68321. Iteration 1 RMS(Cart)= 0.00003067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 -0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92738 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A72 2.06798 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 -0.00000 0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 0.00000 -0.00000 2.06237 A76 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0.00000 3.08469 D10 -0.00747 0.00000 0.00000 -0.00000 0.00000 -0.00747 D11 -3.14037 0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07918 0.00000 -0.00000 0.00000 -0.00000 -3.07918 D13 0.07110 -0.00000 -0.00000 0.00000 -0.00000 0.07110 D14 -1.57215 -0.00000 -0.00001 -0.00000 -0.00001 -1.57216 D15 2.57285 -0.00000 -0.00001 -0.00000 -0.00001 2.57284 D16 0.52019 -0.00000 -0.00001 -0.00000 -0.00001 0.52018 D17 1.49267 -0.00000 -0.00000 -0.00000 -0.00001 1.49266 D18 -0.64552 -0.00000 -0.00000 -0.00000 -0.00001 -0.64552 D19 -2.69817 0.00000 -0.00000 -0.00000 -0.00001 -2.69818 D20 -0.00319 0.00000 0.00000 -0.00000 0.00000 -0.00319 D21 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D23 -3.13579 0.00000 0.00000 -0.00000 0.00000 -3.13579 D24 0.00507 -0.00000 -0.00000 0.00000 -0.00000 0.00507 D25 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D27 -3.12764 -0.00000 -0.00001 -0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 -0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.423214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.947311 6.664789 2 9 0 -2.011666 10.803091 2.889791 3 9 0 2.350230 9.529768 -0.057551 4 8 0 1.107025 8.410660 4.441992 5 7 0 1.134249 11.170521 5.057577 6 7 0 2.182628 10.901188 5.861183 7 7 0 2.702085 12.555190 4.412914 8 7 0 -0.483038 7.355949 6.490640 9 7 0 3.712670 4.225228 12.039531 10 6 0 3.095560 11.755658 5.439657 11 6 0 1.462565 12.152695 4.199094 12 6 0 -0.086729 10.392878 5.137874 13 6 0 -0.045009 9.172779 4.182601 14 6 0 -1.330233 8.307883 4.366040 15 6 0 -1.303525 7.079304 3.446883 16 6 0 -1.463219 7.860760 5.798669 17 6 0 -2.194727 7.255843 8.035730 18 6 0 -0.876000 7.013135 7.769630 19 6 0 2.938086 4.698491 11.320623 20 6 0 0.107483 6.424507 8.696822 21 6 0 -0.142998 6.372128 10.074296 22 6 0 0.779598 5.803986 10.938437 23 6 0 1.975781 5.285928 10.427751 24 6 0 2.242430 5.340368 9.055417 25 6 0 1.310204 5.907599 8.199324 26 6 0 0.060975 9.664508 2.744028 27 6 0 1.175178 9.353306 1.965688 28 6 0 1.265668 9.842702 0.671709 29 6 0 0.286413 10.641220 0.103405 30 6 0 -0.830066 10.957732 0.870915 31 6 0 -0.920386 10.467536 2.162853 32 1 0 4.075914 11.808358 5.891450 33 1 0 0.775095 12.536833 3.457813 34 1 0 0.974037 7.975476 5.303708 35 1 0 -2.195513 8.928148 4.118702 36 1 0 -2.751251 7.051291 8.938267 37 1 0 -1.057103 6.792695 10.479312 38 1 0 0.584393 5.766567 12.004073 39 1 0 3.171445 4.937625 8.668004 40 1 0 1.505859 5.947264 7.134062 41 1 0 1.965543 8.736538 2.373451 42 1 0 0.399747 11.002910 -0.911413 43 1 0 -1.629382 11.578534 0.483782 44 1 0 -0.934949 11.038159 4.903618 45 1 0 -0.171354 10.052817 6.171530 46 1 0 -0.415564 6.478920 3.655472 47 1 0 -2.191363 6.465077 3.611107 48 1 0 -1.283068 7.385947 2.398712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828175 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660608 4.226025 4.800401 0.000000 5 N 5.455301 3.838109 5.507741 2.827811 0.000000 6 N 5.987444 5.141098 6.077852 3.061659 1.348118 7 N 7.641831 5.254446 5.409440 4.440968 2.188837 8 N 2.555512 5.213982 7.458666 2.799585 4.384090 9 N 9.343842 12.639384 13.279073 9.057031 10.180031 10 C 7.260273 5.787310 5.977407 4.017290 2.082093 11 C 6.584166 3.950441 5.078062 3.766727 1.345158 12 C 4.072549 2.987898 5.803116 2.416296 1.449815 13 C 4.022208 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978208 5.882769 2.440606 3.840129 15 C 3.723235 3.831240 5.624566 2.928054 5.027438 16 C 1.734138 4.173688 7.184935 2.957891 4.272069 17 C 1.716966 6.252773 9.556598 5.014989 5.939376 18 C 2.539539 6.282223 8.832143 4.118086 5.355389 19 C 8.188735 11.525845 12.375364 8.027985 9.185137 20 C 3.984525 7.575249 9.555710 4.800777 6.068196 21 C 4.696680 8.645372 10.901431 6.118906 7.058570 22 C 6.071700 9.877393 11.715805 7.007549 7.969316 23 C 6.755382 10.156754 11.317770 6.807936 8.010953 24 C 6.293535 9.271117 10.030397 5.656812 7.155521 25 C 4.977567 7.949327 9.076218 4.519307 6.131874 26 C 5.240805 2.369273 3.620454 2.355725 2.961840 27 C 6.417441 3.621024 2.346354 2.650530 3.586603 28 C 7.575739 4.072242 1.343883 4.036205 4.584344 29 C 7.801801 3.615427 2.349590 4.946932 5.053989 30 C 6.868868 2.344345 3.607688 4.795048 4.629465 31 C 5.549014 1.353487 4.062822 3.679077 3.618721 32 H 8.065554 6.861424 6.600043 4.739154 3.123391 33 H 6.732188 3.330847 4.886847 4.254890 2.134255 34 H 4.165840 4.768315 5.749158 0.974487 3.208514 35 H 2.834388 2.249318 6.202162 3.358433 4.122747 36 H 2.452841 7.155911 10.634505 6.078706 6.864760 37 H 4.417745 8.636857 11.407320 6.614415 7.304970 38 H 6.771127 10.732019 12.757846 8.028041 8.818099 39 H 7.120637 9.729135 9.894316 5.846621 7.485609 40 H 4.918517 7.346146 8.078774 3.670780 5.633142 41 H 6.582537 4.511701 2.585917 2.263209 3.717507 42 H 8.834259 4.505995 2.589134 5.989905 6.016347 43 H 7.291733 2.556625 4.508636 5.761144 5.359452 44 H 4.094921 2.295665 6.138472 3.359540 2.079135 45 H 3.531316 3.836596 6.740431 2.705963 2.048109 46 H 4.207374 4.672500 5.544711 2.582346 5.136043 47 H 3.481026 4.401245 6.593743 3.918549 5.940806 48 H 4.619197 3.528298 4.881603 3.307200 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480035 6.441589 0.000000 9 N 9.223962 11.339085 7.628602 0.000000 10 C 1.319563 1.359513 5.767874 10.032275 0.000000 11 C 2.201658 1.320655 5.660860 11.374540 2.088853 12 C 2.435475 3.602588 3.348130 10.005409 3.474940 13 C 3.281373 4.363517 2.969812 10.016475 4.256129 14 C 4.615288 5.856740 2.477467 10.048951 5.712045 15 C 5.708669 6.852989 3.164521 10.350921 6.722454 16 C 4.747664 6.427110 1.301697 8.885678 6.006795 17 C 6.097413 8.073825 2.308073 7.753218 7.414518 18 C 5.302295 7.401662 1.381215 6.860056 6.610112 19 C 8.297569 10.464218 6.488058 1.157923 9.187718 20 C 5.691025 7.916382 2.466482 5.385899 6.925237 21 C 6.608423 8.853022 3.731772 4.830890 7.807082 22 C 7.329971 9.584214 4.877062 3.508247 8.427495 23 C 7.240682 9.462978 5.082481 2.596094 8.245750 24 C 6.413223 8.591727 4.250744 3.508572 7.413332 25 C 5.582470 7.775905 2.869326 4.832122 6.708432 26 C 3.968305 4.256370 4.434242 11.372204 4.565964 27 C 4.311122 4.309573 5.216734 11.585265 4.639787 28 C 5.375113 4.839163 6.565202 12.913993 5.453552 29 C 6.067554 5.298172 7.223699 13.977671 6.132607 30 C 5.829433 5.251068 6.683905 13.809455 6.076235 31 C 4.847102 4.747986 5.348177 12.569025 5.340836 32 H 2.099620 2.152030 6.400548 9.769070 1.080735 33 H 3.229964 2.150778 6.133718 12.302764 3.150000 34 H 3.214229 4.975284 1.978810 8.181429 4.336948 35 H 5.108547 6.101513 3.321216 10.943656 6.142898 36 H 6.973760 8.972770 3.350893 7.706279 8.279888 37 H 6.978732 9.172733 4.068944 5.637100 8.202057 38 H 8.164178 10.401717 5.836393 3.487564 9.233999 39 H 6.664841 8.738043 4.893307 3.488212 7.544108 40 H 5.159419 7.245708 2.520733 5.647925 6.255845 41 H 4.110610 4.391357 4.985261 10.809138 4.449005 42 H 7.004075 6.004898 8.298797 14.987975 6.940471 43 H 6.626210 5.929042 7.431465 14.701836 6.849610 44 H 3.264196 3.971169 4.035039 10.905854 4.128819 45 H 2.521365 4.196576 2.733510 9.136732 3.756066 46 H 5.583209 6.871281 2.968486 9.613214 6.584472 47 H 6.623725 7.853548 3.464641 10.531517 7.699702 48 H 6.029650 6.830778 4.169511 11.308975 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956856 2.518807 1.506662 2.483360 17 C 7.216282 4.762585 4.810669 3.914174 4.677919 18 C 6.680770 4.355657 4.268651 3.669758 4.344341 19 C 10.414341 8.933193 8.936972 8.922583 9.255016 20 C 7.407965 5.334023 5.287196 4.936578 5.475542 21 C 8.397071 6.366935 6.524210 6.143359 6.765318 22 C 9.283927 7.446810 7.594081 7.342839 7.879671 23 C 9.285044 7.636601 7.628440 7.536994 7.918495 24 C 8.402373 6.804409 6.607881 6.600025 6.859545 25 C 7.417970 5.607283 5.350894 5.237112 5.548889 26 C 3.205112 2.506559 1.523983 2.531169 3.006517 27 C 3.592669 3.568737 2.536957 3.623767 3.675458 28 C 4.221051 4.698755 3.806972 4.768905 4.683878 29 C 4.521344 5.054382 4.348103 5.121334 5.137508 30 C 4.214364 4.367900 3.843128 4.414495 4.679954 31 C 3.558721 3.090519 2.553833 3.112252 3.643576 32 H 3.132447 4.460836 5.181549 6.618658 7.568238 33 H 1.081515 2.856902 3.537619 4.810540 5.839983 34 H 4.348332 2.645101 1.931029 2.509856 3.072167 35 H 4.877059 2.762448 2.165316 1.092984 2.159909 36 H 8.138817 5.719168 5.868630 4.950109 5.679085 37 H 8.632466 6.514131 6.807180 6.304165 7.042580 38 H 10.122822 8.306494 8.554172 8.274275 8.860757 39 H 8.657290 7.268927 6.957079 7.080300 7.202240 40 H 6.864640 5.126849 4.638993 4.612796 4.771733 41 H 3.905904 3.820644 2.739645 3.875087 3.819095 42 H 5.344985 6.099399 5.431038 6.173129 6.106600 43 H 4.867581 5.044416 4.688193 5.085133 5.397149 44 H 2.736168 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765428 4.188949 46 H 6.001218 4.198179 2.769847 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092017 48 H 5.788071 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401043 22 C 5.973086 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722157 1.400442 26 C 3.861024 6.236343 5.758852 10.319742 6.777575 27 C 4.886776 7.252657 6.585551 10.596696 7.417952 28 C 6.136827 8.537856 7.935595 11.944005 8.799312 29 C 6.574816 8.974331 8.560678 12.968167 9.573897 30 C 5.854475 8.179294 7.946963 12.750430 9.092521 31 C 4.506563 6.813927 6.585652 11.490624 7.752119 32 H 6.802509 8.040166 7.144451 9.017804 7.252890 33 H 5.688173 7.593815 7.199244 11.311141 8.077961 34 H 2.489652 4.245337 3.229475 7.127368 3.830097 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818103 2.734920 2.724660 4.588576 2.160809 38 H 6.861880 5.068451 4.649429 2.673530 3.405619 39 H 6.185299 5.879601 4.636446 2.673579 3.405806 40 H 3.776263 4.027371 2.685754 4.597609 2.150682 41 H 4.924989 7.180649 6.337447 9.864256 6.984476 42 H 7.639958 10.041075 9.638794 13.993269 10.647318 43 H 6.488257 8.719931 8.630993 13.624752 9.850620 44 H 3.343060 5.069821 4.941490 9.816809 6.063072 45 H 2.571586 3.923308 3.505727 8.052986 4.429389 46 H 2.756875 4.791210 4.174169 8.554030 5.068703 47 H 2.695098 4.494731 4.395891 9.427020 5.581293 48 H 3.437675 5.711744 5.399208 10.229421 6.521057 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086715 9.048649 7.955537 6.740563 27 C 8.739253 9.657349 9.422900 8.216262 7.123858 28 C 10.121160 11.043242 10.791144 9.566172 8.494234 29 C 10.854870 11.876025 11.752669 10.586007 9.433939 30 C 10.305438 11.423971 11.461904 10.391395 9.153697 31 C 8.942463 10.082139 10.175725 9.154163 7.887176 32 H 8.052827 8.508247 8.217705 7.430158 6.913349 33 H 9.089793 10.064342 10.129033 9.234466 8.167926 34 H 5.155289 6.041800 5.873072 4.756883 3.574033 35 H 6.798173 8.069725 8.394615 7.545771 6.169704 36 H 2.924861 4.245390 5.261169 5.279946 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327028 9.130461 8.762337 7.500621 6.509467 42 H 11.934175 12.945735 12.796265 11.610236 10.478390 43 H 11.013354 12.183940 12.307583 11.286212 10.016499 44 H 7.009633 8.170390 8.489791 7.732917 6.498079 45 H 5.364687 6.456027 6.741575 6.029124 4.846628 46 H 6.425496 7.411176 7.280489 6.125410 4.894004 47 H 6.780653 7.934318 8.076021 7.110837 5.798576 48 H 7.825738 8.926594 8.916032 7.805463 6.523624 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533723 5.463804 6.245556 7.015981 7.070924 33 H 3.044619 3.538551 3.906581 3.883839 3.429598 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969703 5.021671 4.065929 36 H 7.287395 8.326644 9.605395 10.008486 9.166974 37 H 8.326586 9.166330 10.530284 11.147898 10.474749 38 H 10.060634 10.676278 12.062400 12.863784 12.365116 39 H 8.192188 8.270694 9.572487 10.686757 10.632421 40 H 5.931104 6.198593 7.549446 8.541100 8.353941 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347505 3.694310 4.800460 5.516764 5.290115 47 H 4.007645 4.731055 5.656809 5.990285 5.435599 48 H 2.667871 3.178205 3.938813 4.281181 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376774 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965689 4.924722 0.000000 35 H 2.796607 7.125240 4.720582 3.515377 0.000000 36 H 7.805706 8.861319 8.518314 5.286011 5.201889 37 H 9.093220 8.517817 9.254919 5.684310 6.805402 38 H 11.009682 9.276752 10.904652 7.065833 8.938823 39 H 9.467840 7.465541 9.520323 5.037423 8.088552 40 H 7.143699 6.519332 7.580979 2.783284 5.628340 41 H 3.371838 5.125043 4.127378 3.185703 4.516305 42 H 3.388287 7.774439 4.645852 6.937067 6.028439 43 H 2.134542 7.864229 3.942677 6.556791 4.534059 44 H 2.799574 5.165052 2.694554 3.631023 2.580168 45 H 4.099089 4.604308 3.798731 2.525942 3.094545 46 H 4.288568 7.319554 6.176977 2.624376 3.062927 47 H 4.442129 8.545723 6.759408 3.894350 2.514834 48 H 3.111810 7.776607 5.647066 3.725730 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753632 4.298165 4.959714 2.479220 0.000000 41 H 8.257423 8.866786 10.172374 7.450325 5.536675 42 H 11.070695 12.230983 13.937833 11.671986 9.566228 43 H 9.655716 11.096954 13.091863 11.581499 9.261056 44 H 5.955877 7.009084 8.972990 8.261331 6.070390 45 H 4.829065 5.474481 7.277476 6.600900 4.538180 46 H 5.804392 6.861110 8.438395 6.353558 4.009378 47 H 5.388484 6.968940 8.867616 7.527618 5.133107 48 H 6.710688 8.105498 9.918304 8.070997 5.680797 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522795 6.479789 6.126911 4.755449 4.377548 47 H 4.896039 6.910787 6.020252 4.915511 4.848514 48 H 3.518268 5.183746 4.622194 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940231458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000029 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000025 0.000015 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3024 2459. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000055 -0.000003007 -0.000001269 2 9 -0.000001009 -0.000001323 -0.000000250 3 9 0.000001001 0.000002922 0.000000949 4 8 0.000000436 0.000000812 0.000000269 5 7 -0.000002075 0.000000815 0.000000810 6 7 -0.000002017 0.000001378 0.000001254 7 7 -0.000003086 0.000002128 0.000001753 8 7 0.000000710 -0.000000917 -0.000000448 9 7 0.000001292 0.000001224 0.000000153 10 6 -0.000002584 0.000002250 0.000001599 11 6 -0.000002430 0.000001264 0.000001215 12 6 -0.000001330 -0.000000314 0.000000255 13 6 -0.000000109 -0.000000046 0.000000101 14 6 0.000000576 -0.000001117 -0.000000646 15 6 0.000001830 -0.000000872 -0.000000860 16 6 0.000000311 -0.000001520 -0.000000746 17 6 0.000000163 -0.000002642 -0.000001123 18 6 0.000000462 -0.000001486 -0.000000866 19 6 0.000001026 0.000000855 -0.000000107 20 6 0.000000572 -0.000000926 -0.000000521 21 6 0.000000203 -0.000001403 -0.000000682 22 6 0.000000504 -0.000000945 -0.000000504 23 6 0.000000992 0.000000166 -0.000000151 24 6 0.000001335 0.000000714 -0.000000018 25 6 0.000001243 0.000000097 -0.000000257 26 6 -0.000000078 0.000000441 0.000000202 27 6 0.000000600 0.000001441 0.000000427 28 6 0.000000566 0.000001877 0.000000519 29 6 0.000000020 0.000001217 0.000000526 30 6 -0.000000386 0.000000066 0.000000178 31 6 -0.000000511 -0.000000198 -0.000000103 32 1 -0.000002816 0.000002941 0.000002026 33 1 -0.000002584 0.000000822 0.000001099 34 1 0.000000511 0.000000581 0.000000075 35 1 0.000000119 -0.000001732 -0.000000764 36 1 0.000000050 -0.000003335 -0.000001362 37 1 -0.000000292 -0.000002247 -0.000000866 38 1 0.000000043 -0.000001282 -0.000000549 39 1 0.000001815 0.000001561 0.000000132 40 1 0.000001510 0.000000564 -0.000000219 41 1 0.000000877 0.000002030 0.000000627 42 1 0.000000138 0.000001509 0.000000607 43 1 -0.000000798 -0.000000471 0.000000062 44 1 -0.000001902 -0.000000897 0.000000126 45 1 -0.000001496 -0.000000574 0.000000226 46 1 0.000002279 -0.000000192 -0.000000727 47 1 0.000002299 -0.000001625 -0.000001318 48 1 0.000001967 -0.000000608 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000039 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -9.09D-13 DEPred=-3.42D-11 R= 2.66D-02 Trust test= 2.66D-02 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.32466366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.137868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963074 7.947322 6.664793 2 9 0 -2.011669 10.803080 2.889783 3 9 0 2.350244 9.529776 -0.057540 4 8 0 1.107029 8.410668 4.441999 5 7 0 1.134236 11.170533 5.057577 6 7 0 2.182619 10.901207 5.861181 7 7 0 2.702063 12.555212 4.412912 8 7 0 -0.483036 7.355946 6.490640 9 7 0 3.712662 4.225198 12.039522 10 6 0 3.095545 11.755681 5.439653 11 6 0 1.462545 12.152709 4.199093 12 6 0 -0.086736 10.392882 5.137874 13 6 0 -0.045008 9.172781 4.182604 14 6 0 -1.330229 8.307880 4.366040 15 6 0 -1.303512 7.079300 3.446886 16 6 0 -1.463216 7.860760 5.798670 17 6 0 -2.194722 7.255854 8.035735 18 6 0 -0.875996 7.013138 7.769631 19 6 0 2.938080 4.698468 11.320616 20 6 0 0.107484 6.424504 8.696822 21 6 0 -0.142979 6.372159 10.074301 22 6 0 0.779614 5.804010 10.938439 23 6 0 1.975777 5.285912 10.427746 24 6 0 2.242409 5.340319 9.055408 25 6 0 1.310185 5.907557 8.199317 26 6 0 0.060979 9.664509 2.744030 27 6 0 1.175186 9.353311 1.965694 28 6 0 1.265679 9.842706 0.671715 29 6 0 0.286421 10.641216 0.103406 30 6 0 -0.830063 10.957723 0.870911 31 6 0 -0.920385 10.467530 2.162849 32 1 0 4.075899 11.808387 5.891444 33 1 0 0.775071 12.536844 3.457814 34 1 0 0.974041 7.975481 5.303713 35 1 0 -2.195511 8.928141 4.118698 36 1 0 -2.751244 7.051304 8.938274 37 1 0 -1.057067 6.792759 10.479321 38 1 0 0.584424 5.766617 12.004079 39 1 0 3.171408 4.937545 8.667990 40 1 0 1.505826 5.947197 7.134051 41 1 0 1.965554 8.736548 2.373462 42 1 0 0.399756 11.002906 -0.911413 43 1 0 -1.629382 11.578520 0.483774 44 1 0 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6.252771 9.556596 5.014986 5.939368 18 C 2.539539 6.282224 8.832141 4.118084 5.355391 19 C 8.188733 11.525852 12.375359 8.027985 9.185159 20 C 3.984525 7.575252 9.555707 4.800776 6.068205 21 C 4.696681 8.645367 10.901417 6.118893 7.058554 22 C 6.071701 9.877390 11.715792 7.007539 7.969308 23 C 6.755381 10.156760 11.317766 6.807936 8.010972 24 C 6.293533 9.271132 10.030404 5.656825 7.155564 25 C 4.977564 7.949341 9.076226 4.519322 6.131917 26 C 5.240803 2.369274 3.620454 2.355725 2.961839 27 C 6.417440 3.621025 2.346354 2.650530 3.586602 28 C 7.575739 4.072242 1.343883 4.036204 4.584342 29 C 7.801800 3.615427 2.349590 4.946932 5.053987 30 C 6.868866 2.344345 3.607687 4.795048 4.629464 31 C 5.549012 1.353488 4.062822 3.679078 3.618720 32 H 8.065546 6.861421 6.600028 4.739153 3.123391 33 H 6.732173 3.330844 4.886854 4.254896 2.134255 34 H 4.165837 4.768316 5.749157 0.974487 3.208520 35 H 2.834389 2.249318 6.202163 3.358433 4.122746 36 H 2.452842 7.155910 10.634504 6.078703 6.864751 37 H 4.417748 8.636841 11.407299 6.614393 7.304931 38 H 6.771129 10.732011 12.757827 8.028024 8.818078 39 H 7.120634 9.729157 9.894331 5.846644 7.485673 40 H 4.918512 7.346168 8.078793 3.670813 5.633211 41 H 6.582535 4.511701 2.585917 2.263208 3.717505 42 H 8.834258 4.505995 2.589134 5.989904 6.016344 43 H 7.291731 2.556625 4.508636 5.761144 5.359451 44 H 4.094905 2.295668 6.138473 3.359540 2.079135 45 H 3.531304 3.836599 6.740430 2.705962 2.048109 46 H 4.207382 4.672499 5.544713 2.582345 5.136044 47 H 3.481038 4.401244 6.593746 3.918549 5.940807 48 H 4.619204 3.528297 4.881606 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480046 6.441597 0.000000 9 N 9.223992 11.339119 7.628600 0.000000 10 C 1.319563 1.359513 5.767884 10.032312 0.000000 11 C 2.201658 1.320655 5.660867 11.374567 2.088853 12 C 2.435475 3.602588 3.348135 10.005423 3.474940 13 C 3.281371 4.363516 2.969814 10.016478 4.256127 14 C 4.615288 5.856739 2.477466 10.048948 5.712044 15 C 5.708670 6.852988 3.164515 10.350908 6.722453 16 C 4.747667 6.427111 1.301697 8.885677 6.006797 17 C 6.097409 8.073818 2.308074 7.753216 7.414513 18 C 5.302300 7.401666 1.381215 6.860055 6.610118 19 C 8.297597 10.464249 6.488057 1.157923 9.187752 20 C 5.691038 7.916394 2.466482 5.385898 6.925251 21 C 6.608408 8.853006 3.731769 4.830890 7.807067 22 C 7.329965 9.584208 4.877059 3.508247 8.427489 23 C 7.240707 9.463004 5.082480 2.596093 8.245779 24 C 6.413278 8.591783 4.250745 3.508571 7.413393 25 C 5.582523 7.775957 2.869329 4.832121 6.708488 26 C 3.968301 4.256366 4.434242 11.372206 4.565959 27 C 4.311116 4.309570 5.216733 11.585263 4.639779 28 C 5.375106 4.839157 6.565201 12.913991 5.453542 29 C 6.067548 5.298164 7.223699 13.977671 6.132597 30 C 5.829429 5.251062 6.683905 13.809457 6.076227 31 C 4.847099 4.747981 5.348178 12.569029 5.340830 32 H 2.099620 2.152030 6.400559 9.769113 1.080735 33 H 3.229965 2.150778 6.133724 12.302788 3.150000 34 H 3.214234 4.975291 1.978810 8.181429 4.336954 35 H 5.108547 6.101510 3.321216 10.943656 6.142897 36 H 6.973754 8.972762 3.350893 7.706276 8.279882 37 H 6.978690 9.172689 4.068939 5.637101 8.202014 38 H 8.164156 10.401694 5.836390 3.487564 9.233976 39 H 6.664920 8.738125 4.893310 3.488211 7.544197 40 H 5.159502 7.245788 2.520738 5.647924 6.255931 41 H 4.110602 4.391354 4.985259 10.809134 4.448997 42 H 7.004068 6.004890 8.298797 14.987974 6.940460 43 H 6.626206 5.929035 7.431466 14.701839 6.849603 44 H 3.264197 3.971169 4.035041 10.905867 4.128819 45 H 2.521366 4.196576 2.733518 9.136747 3.756067 46 H 5.583208 6.871282 2.968479 9.613197 6.584471 47 H 6.623725 7.853547 3.464634 10.531499 7.699701 48 H 6.029649 6.830777 4.169506 11.308962 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216274 4.762577 4.810665 3.914175 4.677923 18 C 6.680772 4.355657 4.268650 3.669757 4.344339 19 C 10.414365 8.933205 8.936974 8.922580 9.255003 20 C 7.407974 5.334027 5.287196 4.936577 5.475536 21 C 8.397055 6.366921 6.524199 6.143355 6.765317 22 C 9.283919 7.446802 7.594072 7.342835 7.879667 23 C 9.285065 7.636612 7.628442 7.536992 7.918484 24 C 8.402419 6.804438 6.607894 6.600025 6.859529 25 C 7.418014 5.607313 5.350909 5.237113 5.548873 26 C 3.205111 2.506559 1.523983 2.531169 3.006518 27 C 3.592669 3.568736 2.536958 3.623768 3.675460 28 C 4.221051 4.698755 3.806972 4.768906 4.683880 29 C 4.521342 5.054383 4.348103 5.121334 5.137509 30 C 4.214361 4.367901 3.843129 4.414495 4.679954 31 C 3.558718 3.090520 2.553834 3.112252 3.643575 32 H 3.132448 4.460835 5.181547 6.618657 7.568236 33 H 1.081515 2.856902 3.537622 4.810540 5.839984 34 H 4.348339 2.645104 1.931029 2.509856 3.072165 35 H 4.877056 2.762448 2.165316 1.092984 2.159909 36 H 8.138807 5.719159 5.868627 4.950110 5.679089 37 H 8.632425 6.514098 6.807159 6.304158 7.042584 38 H 10.122800 8.306476 8.554158 8.274270 8.860756 39 H 8.657358 7.268970 6.957101 7.080302 7.202219 40 H 6.864709 5.126898 4.639021 4.612799 4.771711 41 H 3.905906 3.820642 2.739644 3.875088 3.819097 42 H 5.344983 6.099400 5.431038 6.173129 6.106601 43 H 4.867576 5.044417 4.688194 5.085132 5.397148 44 H 2.736168 1.091211 2.188949 2.810629 4.234436 45 H 3.312051 1.091443 2.178593 2.765429 4.188950 46 H 6.001219 4.198179 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092017 48 H 5.788071 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939346 3.765103 2.455015 2.421146 25 C 4.155703 3.758861 2.487233 3.722156 1.400442 26 C 3.861024 6.236341 5.758851 10.319743 6.777575 27 C 4.886776 7.252655 6.585549 10.596694 7.417950 28 C 6.136827 8.537855 7.935594 11.944003 8.799310 29 C 6.574816 8.974329 8.560676 12.968167 9.573896 30 C 5.854475 8.179293 7.946962 12.750432 9.092522 31 C 4.506563 6.813926 6.585651 11.490627 7.752120 32 H 6.802512 8.040163 7.144457 9.017843 7.252907 33 H 5.688172 7.593806 7.199244 11.311163 8.077968 34 H 2.489652 4.245334 3.229473 7.127369 3.830096 35 H 2.120816 4.259075 4.328703 9.803647 5.703612 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734927 2.724660 4.588576 2.160809 38 H 6.861878 5.068455 4.649429 2.673530 3.405619 39 H 6.185300 5.879596 4.636445 2.673578 3.405806 40 H 3.776265 4.027365 2.685753 4.597608 2.150682 41 H 4.924989 7.180646 6.337444 9.864252 6.984472 42 H 7.639958 10.041074 9.638793 13.993268 10.647317 43 H 6.488256 8.719929 8.630992 13.624756 9.850621 44 H 3.343056 5.069811 4.941487 9.816821 6.063076 45 H 2.571586 3.923300 3.505727 8.053000 4.429395 46 H 2.756875 4.791213 4.174165 8.554014 5.068694 47 H 2.695098 4.494737 4.395889 9.427004 5.581285 48 H 3.437675 5.711747 5.399206 10.229408 6.521051 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038286 9.086707 9.048650 7.955549 6.740576 27 C 8.739241 9.657338 9.422898 8.216271 7.123868 28 C 10.121148 11.043231 10.791143 9.566180 8.494243 29 C 10.854860 11.876016 11.752668 10.586017 9.433949 30 C 10.305429 11.423964 11.461906 10.391406 9.153708 31 C 8.942454 10.082133 10.175728 9.154175 7.887188 32 H 8.052813 8.508243 8.217739 7.430226 6.913411 33 H 9.089777 10.064334 10.129050 9.234506 8.167964 34 H 5.155277 6.041790 5.873072 4.756895 3.574049 35 H 6.798171 8.069723 8.394615 7.545774 6.169707 36 H 2.924866 4.245393 5.261166 5.279939 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327014 9.130447 8.762334 7.500629 6.509477 42 H 11.934164 12.945725 12.796265 11.610244 10.478399 43 H 11.013346 12.183934 12.307586 11.286223 10.016511 44 H 7.009618 8.170382 8.489801 7.732943 6.498106 45 H 5.364672 6.456019 6.741588 6.029156 4.846661 46 H 6.425493 7.411169 7.280475 6.125389 4.893984 47 H 6.780656 7.934316 8.076006 7.110812 5.798552 48 H 7.825736 8.926589 8.916022 7.805448 6.523610 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533717 5.463794 6.245544 7.015969 7.070916 33 H 3.044622 3.538558 3.906587 3.883843 3.429598 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065929 36 H 7.287393 8.326642 9.605394 10.008485 9.166973 37 H 8.326566 9.166309 10.530264 11.147878 10.474731 38 H 10.060620 10.676261 12.062383 12.863769 12.365104 39 H 8.192208 8.270712 9.572504 10.686774 10.632440 40 H 5.931128 6.198617 7.549467 8.541120 8.353961 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917408 4.969040 4.034871 45 H 3.457243 4.471193 5.688339 6.113748 5.417500 46 H 3.347505 3.694311 4.800461 5.516765 5.290115 47 H 4.007646 4.731056 5.656811 5.990287 5.435599 48 H 2.667872 3.178207 3.938815 4.281182 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376768 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965694 4.924729 0.000000 35 H 2.796607 7.125239 4.720579 3.515377 0.000000 36 H 7.805705 8.861314 8.518303 5.286008 5.201890 37 H 9.093202 8.517774 9.254880 5.684289 6.805397 38 H 11.009670 9.276728 10.904630 7.065818 8.938820 39 H 9.467860 7.465641 9.520384 5.037444 8.088556 40 H 7.143721 6.519425 7.581040 2.783320 5.628345 41 H 3.371838 5.125032 4.127386 3.185701 4.516305 42 H 3.388286 7.774425 4.645855 6.937067 6.028439 43 H 2.134542 7.864221 3.942676 6.556791 4.534059 44 H 2.799577 5.165053 2.694553 3.631025 2.580165 45 H 4.099091 4.604310 3.798730 2.525945 3.094546 46 H 4.288567 7.319553 6.176980 2.624372 3.062927 47 H 4.442129 8.545722 6.759409 3.894347 2.514834 48 H 3.111810 7.776604 5.647069 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304757 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866764 10.172355 7.450343 5.536699 42 H 11.070695 12.230964 13.937817 11.672002 9.566246 43 H 9.655715 11.096937 13.091852 11.581517 9.261075 44 H 5.955866 7.009051 8.972972 8.261371 6.070432 45 H 4.829056 5.474445 7.277457 6.600945 4.538233 46 H 5.804397 6.861112 8.438391 6.353532 4.009348 47 H 5.388491 6.968953 8.867620 7.527584 5.133069 48 H 6.710693 8.105500 9.918301 8.070978 5.680778 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966345 4.506575 0.000000 45 H 4.552396 7.169165 6.066643 1.778082 0.000000 46 H 3.522797 6.479789 6.126910 4.755447 4.377548 47 H 4.896042 6.910789 6.020252 4.915509 4.848514 48 H 3.518271 5.183747 4.622194 4.442341 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938424847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000011 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2248. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000143 -0.000003029 -0.000001255 2 9 -0.000000903 -0.000001339 -0.000000265 3 9 0.000001125 0.000002888 0.000000817 4 8 0.000000378 0.000000802 0.000000276 5 7 -0.000001667 0.000000697 0.000001015 6 7 -0.000002270 0.000001405 0.000000791 7 7 -0.000002545 0.000002264 0.000001486 8 7 0.000000486 -0.000000810 -0.000000736 9 7 0.000001236 0.000001290 0.000000113 10 6 -0.000002803 0.000002241 0.000002051 11 6 -0.000002872 0.000001068 0.000001390 12 6 -0.000001539 -0.000000289 0.000000344 13 6 -0.000000104 0.000000221 -0.000000186 14 6 0.000000478 -0.000001173 -0.000000567 15 6 0.000001949 -0.000000823 -0.000000871 16 6 0.000000571 -0.000001539 -0.000000752 17 6 0.000000038 -0.000002633 -0.000001130 18 6 0.000000427 -0.000001545 -0.000000694 19 6 0.000001377 0.000000602 0.000000220 20 6 0.000000710 -0.000000974 -0.000000531 21 6 0.000000160 -0.000001531 -0.000000611 22 6 0.000000238 -0.000000900 -0.000000455 23 6 0.000000850 0.000000277 -0.000000312 24 6 0.000001497 0.000000758 -0.000000110 25 6 0.000001151 0.000000282 -0.000000309 26 6 0.000000039 0.000000379 0.000000139 27 6 0.000000373 0.000001574 0.000000475 28 6 0.000000483 0.000001783 0.000000895 29 6 0.000000161 0.000001184 0.000000348 30 6 -0.000000504 0.000000175 0.000000118 31 6 -0.000000410 -0.000000427 0.000000360 32 1 -0.000002793 0.000002983 0.000001983 33 1 -0.000002606 0.000000820 0.000001001 34 1 0.000000526 0.000000566 0.000000105 35 1 0.000000141 -0.000001757 -0.000000769 36 1 0.000000034 -0.000003299 -0.000001381 37 1 -0.000000298 -0.000002365 -0.000000899 38 1 0.000000028 -0.000001371 -0.000000563 39 1 0.000001869 0.000001636 0.000000145 40 1 0.000001549 0.000000626 -0.000000188 41 1 0.000000839 0.000002062 0.000000536 42 1 0.000000114 0.000001539 0.000000559 43 1 -0.000000827 -0.000000417 0.000000004 44 1 -0.000001815 -0.000000902 0.000000136 45 1 -0.000001454 -0.000000541 0.000000111 46 1 0.000002229 -0.000000201 -0.000000741 47 1 0.000002267 -0.000001649 -0.000001327 48 1 0.000001944 -0.000000607 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001263 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 0.000000114 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -3.50D-11 DEPred=-1.14D-11 R= 3.08D+00 Trust test= 3.08D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.05446596D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18769 0.81231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 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0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.459161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963082 7.947303 6.664787 2 9 0 -2.011665 10.803090 2.889790 3 9 0 2.350234 9.529770 -0.057547 4 8 0 1.107025 8.410659 4.441994 5 7 0 1.134247 11.170523 5.057577 6 7 0 2.182630 10.901189 5.861179 7 7 0 2.702079 12.555196 4.412913 8 7 0 -0.483038 7.355950 6.490641 9 7 0 3.712670 4.225228 12.039530 10 6 0 3.095559 11.755661 5.439652 11 6 0 1.462559 12.152700 4.199096 12 6 0 -0.086729 10.392877 5.137875 13 6 0 -0.045009 9.172778 4.182602 14 6 0 -1.330233 8.307883 4.366040 15 6 0 -1.303526 7.079305 3.446882 16 6 0 -1.463220 7.860759 5.798669 17 6 0 -2.194729 7.255836 8.035728 18 6 0 -0.876000 7.013133 7.769629 19 6 0 2.938086 4.698491 11.320622 20 6 0 0.107482 6.424506 8.696821 21 6 0 -0.142992 6.372139 10.074297 22 6 0 0.779603 5.803997 10.938438 23 6 0 1.975781 5.285928 10.427750 24 6 0 2.242425 5.340357 9.055415 25 6 0 1.310198 5.907587 8.199322 26 6 0 0.060977 9.664508 2.744029 27 6 0 1.175181 9.353307 1.965690 28 6 0 1.265672 9.842704 0.671712 29 6 0 0.286417 10.641220 0.103407 30 6 0 -0.830063 10.957731 0.870916 31 6 0 -0.920384 10.467536 2.162853 32 1 0 4.075914 11.808361 5.891441 33 1 0 0.775085 12.536839 3.457819 34 1 0 0.974038 7.975476 5.303710 35 1 0 -2.195513 8.928149 4.118703 36 1 0 -2.751253 7.051280 8.938265 37 1 0 -1.057093 6.792716 10.479314 38 1 0 0.584403 5.766587 12.004075 39 1 0 3.171435 4.937604 8.668002 40 1 0 1.505849 5.947244 7.134059 41 1 0 1.965546 8.736539 2.373454 42 1 0 0.399752 11.002911 -0.911411 43 1 0 -1.629380 11.578534 0.483782 44 1 0 -0.934950 11.038157 4.903620 45 1 0 -0.171353 10.052816 6.171531 46 1 0 -0.415564 6.478921 3.655470 47 1 0 -2.191364 6.465077 3.611106 48 1 0 -1.283069 7.385948 2.398712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828179 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660609 4.226025 4.800400 0.000000 5 N 5.455306 3.838108 5.507739 2.827814 0.000000 6 N 5.987451 5.141097 6.077844 3.061658 1.348118 7 N 7.641835 5.254442 5.409437 4.440972 2.188837 8 N 2.555513 5.213981 7.458665 2.799583 4.384090 9 N 9.343841 12.639384 13.279069 9.057029 10.180032 10 C 7.260280 5.787307 5.977398 4.017291 2.082093 11 C 6.584169 3.950438 5.078064 3.766732 1.345158 12 C 4.072554 2.987899 5.803116 2.416296 1.449815 13 C 4.022210 2.863043 4.882980 1.405451 2.479356 14 C 2.842613 2.978207 5.882769 2.440607 3.840129 15 C 3.723232 3.831238 5.624567 2.928055 5.027438 16 C 1.734138 4.173689 7.184935 2.957891 4.272071 17 C 1.716966 6.252775 9.556598 5.014989 5.939380 18 C 2.539539 6.282224 8.832142 4.118085 5.355390 19 C 8.188734 11.525844 12.375360 8.027982 9.185138 20 C 3.984525 7.575249 9.555708 4.800776 6.068197 21 C 4.696681 8.645369 10.901425 6.118901 7.058562 22 C 6.071700 9.877390 11.715799 7.007544 7.969309 23 C 6.755381 10.156753 11.317767 6.807934 8.010954 24 C 6.293534 9.271120 10.030398 5.656814 7.155529 25 C 4.977566 7.949330 9.076219 4.519310 6.131884 26 C 5.240807 2.369274 3.620454 2.355725 2.961839 27 C 6.417443 3.621024 2.346354 2.650530 3.586602 28 C 7.575741 4.072242 1.343883 4.036205 4.584342 29 C 7.801803 3.615427 2.349590 4.946932 5.053987 30 C 6.868871 2.344345 3.607688 4.795048 4.629463 31 C 5.549017 1.353488 4.062822 3.679078 3.618719 32 H 8.065562 6.861421 6.600031 4.739154 3.123391 33 H 6.732189 3.330844 4.886856 4.254897 2.134255 34 H 4.165841 4.768315 5.749158 0.974487 3.208516 35 H 2.834389 2.249318 6.202163 3.358433 4.122745 36 H 2.452841 7.155914 10.634505 6.078706 6.864765 37 H 4.417746 8.636850 11.407312 6.614407 7.304956 38 H 6.771128 10.732014 12.757838 8.028034 8.818088 39 H 7.120636 9.729140 9.894319 5.846626 7.485624 40 H 4.918515 7.346152 8.078779 3.670788 5.633161 41 H 6.582537 4.511701 2.585917 2.263208 3.717506 42 H 8.834261 4.505995 2.589134 5.989904 6.016345 43 H 7.291736 2.556625 4.508636 5.761144 5.359450 44 H 4.094924 2.295666 6.138473 3.359540 2.079135 45 H 3.531322 3.836598 6.740430 2.705962 2.048109 46 H 4.207372 4.672498 5.544710 2.582346 5.136044 47 H 3.481021 4.401243 6.593745 3.918550 5.940807 48 H 4.619195 3.528295 4.881605 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480037 6.441590 0.000000 9 N 9.223964 11.339090 7.628601 0.000000 10 C 1.319563 1.359513 5.767876 10.032280 0.000000 11 C 2.201658 1.320655 5.660860 11.374543 2.088853 12 C 2.435475 3.602588 3.348128 10.005407 3.474940 13 C 3.281371 4.363517 2.969811 10.016472 4.256128 14 C 4.615288 5.856740 2.477467 10.048950 5.712044 15 C 5.708669 6.852989 3.164522 10.350922 6.722454 16 C 4.747667 6.427112 1.301697 8.885678 6.006798 17 C 6.097420 8.073829 2.308074 7.753217 7.414525 18 C 5.302299 7.401665 1.381215 6.860055 6.610117 19 C 8.297572 10.464222 6.488058 1.157923 9.187723 20 C 5.691028 7.916385 2.466482 5.385898 6.925241 21 C 6.608418 8.853016 3.731770 4.830890 7.807078 22 C 7.329967 9.584210 4.877060 3.508247 8.427491 23 C 7.240685 9.462982 5.082481 2.596094 8.245755 24 C 6.413235 8.591741 4.250745 3.508571 7.413347 25 C 5.582483 7.775920 2.869328 4.832122 6.708447 26 C 3.968301 4.256368 4.434241 11.372202 4.565960 27 C 4.311116 4.309572 5.216733 11.585262 4.639781 28 C 5.375106 4.839160 6.565201 12.913990 5.453544 29 C 6.067548 5.298167 7.223698 13.977668 6.132599 30 C 5.829429 5.251063 6.683904 13.809452 6.076228 31 C 4.847098 4.747982 5.348176 12.569023 5.340831 32 H 2.099620 2.152030 6.400551 9.769076 1.080735 33 H 3.229964 2.150778 6.133718 12.302766 3.150000 34 H 3.214229 4.975287 1.978809 8.181427 4.336950 35 H 5.108546 6.101511 3.321215 10.943655 6.142896 36 H 6.973769 8.972777 3.350893 7.706277 8.279897 37 H 6.978720 9.172718 4.068942 5.637101 8.202044 38 H 8.164168 10.401707 5.836391 3.487564 9.233990 39 H 6.664858 8.738065 4.893308 3.488212 7.544130 40 H 5.159441 7.245732 2.520735 5.647924 6.255869 41 H 4.110603 4.391357 4.985259 10.809135 4.448999 42 H 7.004068 6.004892 8.298796 14.987972 6.940462 43 H 6.626206 5.929036 7.431465 14.701834 6.849603 44 H 3.264197 3.971168 4.035035 10.905851 4.128819 45 H 2.521366 4.196576 2.733509 9.136730 3.756067 46 H 5.583209 6.871283 2.968489 9.613216 6.584472 47 H 6.623725 7.853548 3.464643 10.531518 7.699702 48 H 6.029649 6.830778 4.169512 11.308976 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435032 2.956856 2.518807 1.506662 2.483359 17 C 7.216285 4.762587 4.810669 3.914175 4.677918 18 C 6.680772 4.355657 4.268650 3.669758 4.344342 19 C 10.414343 8.933191 8.936970 8.922582 9.255017 20 C 7.407967 5.334021 5.287195 4.936578 5.475543 21 C 8.397063 6.366927 6.524205 6.143358 6.765320 22 C 9.283921 7.446803 7.594076 7.342838 7.879673 23 C 9.285046 7.636599 7.628438 7.536994 7.918496 24 C 8.402383 6.804413 6.607883 6.600026 6.859545 25 C 7.417982 5.607289 5.350897 5.237113 5.548889 26 C 3.205113 2.506559 1.523983 2.531169 3.006517 27 C 3.592671 3.568736 2.536957 3.623768 3.675459 28 C 4.221053 4.698755 3.806972 4.768906 4.683878 29 C 4.521344 5.054383 4.348103 5.121334 5.137507 30 C 4.214362 4.367900 3.843128 4.414495 4.679953 31 C 3.558719 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460836 5.181548 6.618657 7.568237 33 H 1.081515 2.856902 3.537622 4.810541 5.839985 34 H 4.348336 2.645100 1.931029 2.509857 3.072170 35 H 4.877057 2.762447 2.165316 1.092984 2.159909 36 H 8.138821 5.719171 5.868631 4.950109 5.679083 37 H 8.632451 6.514118 6.807172 6.304162 7.042582 38 H 10.122810 8.306484 8.554165 8.274273 8.860760 39 H 8.657307 7.268935 6.957084 7.080302 7.202239 40 H 6.864660 5.126861 4.639001 4.612798 4.771731 41 H 3.905908 3.820643 2.739645 3.875088 3.819097 42 H 5.344984 6.099399 5.431038 6.173129 6.106599 43 H 4.867577 5.044416 4.688194 5.085132 5.397147 44 H 2.736167 1.091211 2.188949 2.810629 4.234435 45 H 3.312050 1.091443 2.178593 2.765428 4.188950 46 H 6.001220 4.198179 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092017 48 H 5.788072 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024286 2.501933 3.721219 1.401042 22 C 5.973085 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939348 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236344 5.758851 10.319740 6.777574 27 C 4.886776 7.252657 6.585550 10.596693 7.417950 28 C 6.136827 8.537856 7.935595 11.944002 8.799310 29 C 6.574816 8.974332 8.560677 12.968165 9.573895 30 C 5.854475 8.179296 7.946963 12.750428 9.092520 31 C 4.506563 6.813929 6.585652 11.490622 7.752118 32 H 6.802513 8.040175 7.144456 9.017810 7.252896 33 H 5.688174 7.593816 7.199244 11.311143 8.077961 34 H 2.489652 4.245337 3.229474 7.127366 3.830096 35 H 2.120816 4.259075 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734924 2.724660 4.588576 2.160809 38 H 6.861879 5.068453 4.649429 2.673530 3.405619 39 H 6.185299 5.879599 4.636445 2.673579 3.405806 40 H 3.776264 4.027368 2.685754 4.597608 2.150682 41 H 4.924989 7.180648 6.337445 9.864252 6.984473 42 H 7.639958 10.041076 9.638793 13.993266 10.647317 43 H 6.488257 8.719932 8.630992 13.624751 9.850620 44 H 3.343059 5.069822 4.941488 9.816806 6.063070 45 H 2.571588 3.923312 3.505727 8.052984 4.429388 46 H 2.756875 4.791209 4.174169 8.554032 5.068704 47 H 2.695097 4.494729 4.395891 9.427021 5.581294 48 H 3.437675 5.711743 5.399209 10.229422 6.521058 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038291 9.086710 9.048647 7.955539 6.740566 27 C 8.739248 9.657343 9.422897 8.216263 7.123860 28 C 10.121154 11.043237 10.791142 9.566173 8.494236 29 C 10.854865 11.876020 11.752667 10.586009 9.433941 30 C 10.305433 11.423966 11.461902 10.391396 9.153699 31 C 8.942458 10.082135 10.175724 9.154165 7.887178 32 H 8.052824 8.508245 8.217712 7.430175 6.913366 33 H 9.089784 10.064335 10.129034 9.234475 8.167936 34 H 5.155284 6.041795 5.873070 4.756885 3.574036 35 H 6.798171 8.069723 8.394614 7.545772 6.169705 36 H 2.924863 4.245392 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327022 9.130455 8.762334 7.500621 6.509468 42 H 11.934170 12.945730 12.796263 11.610237 10.478392 43 H 11.013350 12.183936 12.307582 11.286214 10.016502 44 H 7.009624 8.170382 8.489788 7.732920 6.498083 45 H 5.364678 6.456019 6.741573 6.029128 4.846633 46 H 6.425499 7.411179 7.280491 6.125410 4.894003 47 H 6.780657 7.934322 8.076022 7.110836 5.798574 48 H 7.825740 8.926596 8.916033 7.805463 6.523624 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533718 5.463796 6.245546 7.015971 7.070917 33 H 3.044624 3.538560 3.906589 3.883845 3.429600 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065929 36 H 7.287397 8.326644 9.605396 10.008487 9.166976 37 H 8.326578 9.166322 10.530276 11.147890 10.474742 38 H 10.060627 10.676270 12.062393 12.863777 12.365110 39 H 8.192193 8.270697 9.572491 10.686760 10.632425 40 H 5.931110 6.198600 7.549451 8.541106 8.353947 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917408 4.969039 4.034870 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347504 3.694309 4.800459 5.516762 5.290113 47 H 4.007645 4.731056 5.656810 5.990286 5.435598 48 H 2.667872 3.178207 3.938814 4.281180 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376769 0.000000 33 H 2.972132 4.165173 0.000000 34 H 4.434431 4.965690 4.924727 0.000000 35 H 2.796608 7.125238 4.720579 3.515378 0.000000 36 H 7.805709 8.861330 8.518316 5.286011 5.201890 37 H 9.093212 8.517807 9.254902 5.684302 6.805399 38 H 11.009675 9.276744 10.904640 7.065826 8.938820 39 H 9.467845 7.465565 9.520340 5.037428 8.088553 40 H 7.143705 6.519358 7.580997 2.783294 5.628343 41 H 3.371838 5.125034 4.127387 3.185703 4.516306 42 H 3.388287 7.774427 4.645857 6.937067 6.028440 43 H 2.134542 7.864221 3.942676 6.556791 4.534059 44 H 2.799576 5.165053 2.694552 3.631022 2.580164 45 H 4.099090 4.604309 3.798730 2.525941 3.094545 46 H 4.288566 7.319554 6.176981 2.624379 3.062927 47 H 4.442128 8.545723 6.759409 3.894352 2.514835 48 H 3.111808 7.776606 5.647069 3.725733 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866778 10.172366 7.450329 5.536681 42 H 11.070697 12.230975 13.937825 11.671989 9.566233 43 H 9.655719 11.096946 13.091857 11.581503 9.261061 44 H 5.955879 7.009069 8.972978 8.261338 6.070400 45 H 4.829070 5.474466 7.277465 6.600908 4.538192 46 H 5.804391 6.861113 8.438398 6.353558 4.009375 47 H 5.388481 6.968945 8.867621 7.527614 5.133101 48 H 6.710687 8.105500 9.918306 8.070997 5.680796 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966344 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522796 6.479786 6.126908 4.755447 4.377549 47 H 4.896041 6.910787 6.020251 4.915509 4.848515 48 H 3.518271 5.183746 4.622192 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939779523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2414 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2414 2073. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000104 -0.000002968 -0.000001255 2 9 -0.000000976 -0.000001335 -0.000000255 3 9 0.000001074 0.000002908 0.000000890 4 8 0.000000428 0.000000820 0.000000269 5 7 -0.000001957 0.000000724 0.000000845 6 7 -0.000002069 0.000001384 0.000001139 7 7 -0.000002846 0.000002138 0.000001653 8 7 0.000000602 -0.000000970 -0.000000538 9 7 0.000001273 0.000001222 0.000000137 10 6 -0.000002691 0.000002310 0.000001777 11 6 -0.000002556 0.000001242 0.000001248 12 6 -0.000001510 -0.000000344 0.000000304 13 6 -0.000000053 0.000000108 -0.000000009 14 6 0.000000506 -0.000001180 -0.000000618 15 6 0.000001911 -0.000000850 -0.000000877 16 6 0.000000394 -0.000001485 -0.000000779 17 6 0.000000158 -0.000002628 -0.000001128 18 6 0.000000443 -0.000001514 -0.000000756 19 6 0.000001228 0.000000735 0.000000084 20 6 0.000000641 -0.000000939 -0.000000544 21 6 0.000000190 -0.000001430 -0.000000676 22 6 0.000000347 -0.000000891 -0.000000444 23 6 0.000000894 0.000000225 -0.000000221 24 6 0.000001415 0.000000708 -0.000000138 25 6 0.000001158 0.000000181 -0.000000284 26 6 -0.000000048 0.000000408 0.000000194 27 6 0.000000520 0.000001516 0.000000432 28 6 0.000000496 0.000001858 0.000000688 29 6 0.000000075 0.000001191 0.000000462 30 6 -0.000000422 0.000000110 0.000000116 31 6 -0.000000453 -0.000000298 0.000000103 32 1 -0.000002832 0.000002957 0.000002008 33 1 -0.000002599 0.000000796 0.000001050 34 1 0.000000505 0.000000573 0.000000080 35 1 0.000000116 -0.000001754 -0.000000767 36 1 0.000000047 -0.000003304 -0.000001375 37 1 -0.000000274 -0.000002279 -0.000000875 38 1 0.000000048 -0.000001304 -0.000000552 39 1 0.000001840 0.000001562 0.000000134 40 1 0.000001524 0.000000570 -0.000000191 41 1 0.000000865 0.000002048 0.000000590 42 1 0.000000122 0.000001518 0.000000592 43 1 -0.000000815 -0.000000457 0.000000032 44 1 -0.000001837 -0.000000893 0.000000137 45 1 -0.000001475 -0.000000559 0.000000168 46 1 0.000002252 -0.000000195 -0.000000731 47 1 0.000002286 -0.000001630 -0.000001322 48 1 0.000001954 -0.000000605 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000029 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 6.82D-12 DEPred=-4.46D-11 R=-1.53D-01 Trust test=-1.53D-01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.05431915D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79582 0.20418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 -0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 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2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 -0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 -0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 -0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 -0.00000 0.00000 0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23655 -0.00000 0.00000 0.00000 0.00000 1.23655 D6 -0.88329 0.00000 0.00000 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0.00000 0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.084367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.947318 6.664793 2 9 0 -2.011669 10.803083 2.889786 3 9 0 2.350235 9.529770 -0.057548 4 8 0 1.107026 8.410665 4.441996 5 7 0 1.134245 11.170526 5.057575 6 7 0 2.182622 10.901199 5.861186 7 7 0 2.702081 12.555197 4.412915 8 7 0 -0.483036 7.355950 6.490642 9 7 0 3.712665 4.225207 12.039525 10 6 0 3.095553 11.755669 5.439662 11 6 0 1.462563 12.152698 4.199090 12 6 0 -0.086732 10.392882 5.137871 13 6 0 -0.045009 9.172781 4.182601 14 6 0 -1.330232 8.307883 4.366041 15 6 0 -1.303521 7.079303 3.446886 16 6 0 -1.463217 7.860763 5.798671 17 6 0 -2.194723 7.255851 8.035734 18 6 0 -0.875997 7.013139 7.769632 19 6 0 2.938083 4.698476 11.320618 20 6 0 0.107484 6.424508 8.696823 21 6 0 -0.142992 6.372135 10.074298 22 6 0 0.779602 5.803987 10.938437 23 6 0 1.975780 5.285919 10.427748 24 6 0 2.242425 5.340354 9.055414 25 6 0 1.310200 5.907590 8.199322 26 6 0 0.060976 9.664508 2.744027 27 6 0 1.175181 9.353308 1.965689 28 6 0 1.265672 9.842702 0.671710 29 6 0 0.286414 10.641215 0.103403 30 6 0 -0.830067 10.957724 0.870911 31 6 0 -0.920387 10.467531 2.162849 32 1 0 4.075905 11.808374 5.891459 33 1 0 0.775095 12.536832 3.457804 34 1 0 0.974039 7.975482 5.303712 35 1 0 -2.195513 8.928146 4.118702 36 1 0 -2.751246 7.051301 8.938273 37 1 0 -1.057092 6.792710 10.479316 38 1 0 0.584400 5.766572 12.004074 39 1 0 3.171435 4.937603 8.667999 40 1 0 1.505851 5.947251 7.134059 41 1 0 1.965548 8.736544 2.373455 42 1 0 0.399748 11.002904 -0.911416 43 1 0 -1.629385 11.578523 0.483775 44 1 0 -0.934952 11.038162 4.903611 45 1 0 -0.171359 10.052825 6.171528 46 1 0 -0.415559 6.478921 3.655476 47 1 0 -2.191359 6.465075 3.611110 48 1 0 -1.283064 7.385945 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828172 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660606 4.226024 4.800401 0.000000 5 N 5.455297 3.838112 5.507739 2.827811 0.000000 6 N 5.987437 5.141101 6.077855 3.061661 1.348118 7 N 7.641826 5.254451 5.409439 4.440967 2.188837 8 N 2.555512 5.213982 7.458666 2.799584 4.384093 9 N 9.343842 12.639390 13.279072 9.057034 10.180046 10 C 7.260267 5.787314 5.977411 4.017292 2.082093 11 C 6.584162 3.950446 5.078058 3.766726 1.345158 12 C 4.072546 2.987898 5.803115 2.416296 1.449815 13 C 4.022207 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723237 3.831236 5.624569 2.928055 5.027438 16 C 1.734138 4.173687 7.184936 2.957890 4.272069 17 C 1.716966 6.252772 9.556598 5.014988 5.939373 18 C 2.539539 6.282223 8.832143 4.118085 5.355389 19 C 8.188734 11.525850 12.375364 8.027987 9.185150 20 C 3.984525 7.575250 9.555710 4.800777 6.068200 21 C 4.696681 8.645374 10.901429 6.118904 7.058570 22 C 6.071700 9.877396 11.715802 7.007548 7.969319 23 C 6.755381 10.156758 11.317770 6.807937 8.010964 24 C 6.293535 9.271122 10.030399 5.656816 7.155535 25 C 4.977566 7.949330 9.076220 4.519310 6.131887 26 C 5.240804 2.369273 3.620454 2.355725 2.961841 27 C 6.417442 3.621024 2.346354 2.650531 3.586602 28 C 7.575739 4.072242 1.343883 4.036205 4.584343 29 C 7.801801 3.615427 2.349590 4.946933 5.053990 30 C 6.868867 2.344345 3.607688 4.795048 4.629467 31 C 5.549013 1.353487 4.062822 3.679077 3.618723 32 H 8.065547 6.861429 6.600049 4.739157 3.123391 33 H 6.732186 3.330853 4.886838 4.254887 2.134255 34 H 4.165839 4.768314 5.749159 0.974487 3.208513 35 H 2.834388 2.249316 6.202164 3.358433 4.122746 36 H 2.452841 7.155910 10.634505 6.078704 6.864756 37 H 4.417746 8.636856 11.407317 6.614410 7.304965 38 H 6.771128 10.732021 12.757843 8.028038 8.818101 39 H 7.120636 9.729141 9.894319 5.846627 7.485629 40 H 4.918515 7.346150 8.078777 3.670787 5.633159 41 H 6.582537 4.511700 2.585917 2.263209 3.717504 42 H 8.834259 4.505995 2.589134 5.989905 6.016348 43 H 7.291732 2.556625 4.508636 5.761144 5.359455 44 H 4.094919 2.295665 6.138469 3.359540 2.079135 45 H 3.531310 3.836595 6.740431 2.705964 2.048109 46 H 4.207377 4.672497 5.544714 2.582347 5.136043 47 H 3.481030 4.401240 6.593746 3.918550 5.940806 48 H 4.619199 3.528293 4.881606 3.307201 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480037 6.441590 0.000000 9 N 9.223978 11.339100 7.628602 0.000000 10 C 1.319563 1.359513 5.767876 10.032292 0.000000 11 C 2.201658 1.320655 5.660862 11.374555 2.088853 12 C 2.435475 3.602588 3.348134 10.005421 3.474940 13 C 3.281374 4.363517 2.969814 10.016479 4.256130 14 C 4.615288 5.856741 2.477467 10.048950 5.712045 15 C 5.708671 6.852990 3.164519 10.350915 6.722456 16 C 4.747663 6.427110 1.301697 8.885678 6.006794 17 C 6.097407 8.073821 2.308074 7.753217 7.414512 18 C 5.302294 7.401662 1.381215 6.860056 6.610111 19 C 8.297584 10.464231 6.488058 1.157923 9.187732 20 C 5.691027 7.916385 2.466482 5.385899 6.925239 21 C 6.608420 8.853020 3.731772 4.830890 7.807078 22 C 7.329973 9.584216 4.877062 3.508247 8.427495 23 C 7.240693 9.462988 5.082481 2.596094 8.245760 24 C 6.413241 8.591743 4.250744 3.508572 7.413350 25 C 5.582484 7.775918 2.869326 4.832122 6.708446 26 C 3.968308 4.256372 4.434242 11.372207 4.565968 27 C 4.311125 4.309574 5.216734 11.585267 4.639790 28 C 5.375117 4.839164 6.565202 12.913994 5.453557 29 C 6.067559 5.298176 7.223700 13.977673 6.132613 30 C 5.829437 5.251074 6.683905 13.809458 6.076241 31 C 4.847105 4.747990 5.348177 12.569029 5.340841 32 H 2.099620 2.152030 6.400550 9.769088 1.080735 33 H 3.229964 2.150778 6.133721 12.302778 3.150000 34 H 3.214229 4.975283 1.978810 8.181431 4.336949 35 H 5.108547 6.101514 3.321216 10.943657 6.142898 36 H 6.973753 8.972765 3.350893 7.706278 8.279881 37 H 6.978721 9.172724 4.068944 5.637101 8.202045 38 H 8.164176 10.401716 5.836393 3.487564 9.233996 39 H 6.664866 8.738065 4.893307 3.488212 7.544134 40 H 5.159440 7.245726 2.520732 5.647925 6.255866 41 H 4.110611 4.391354 4.985261 10.809139 4.449007 42 H 7.004079 6.004902 8.298797 14.987977 6.940477 43 H 6.626214 5.929049 7.431466 14.701840 6.849616 44 H 3.264196 3.971169 4.035044 10.905868 4.128818 45 H 2.521364 4.196575 2.733516 9.136748 3.756065 46 H 5.583211 6.871283 2.968484 9.613206 6.584475 47 H 6.623726 7.853549 3.464639 10.531509 7.699703 48 H 6.029652 6.830779 4.169509 11.308969 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956856 2.518807 1.506662 2.483360 17 C 7.216280 4.762584 4.810668 3.914175 4.677920 18 C 6.680771 4.355659 4.268651 3.669758 4.344340 19 C 10.414353 8.933204 8.936976 8.922583 9.255010 20 C 7.407969 5.334028 5.287197 4.936578 5.475540 21 C 8.397070 6.366937 6.524210 6.143359 6.765317 22 C 9.283931 7.446815 7.594082 7.342839 7.879669 23 C 9.285054 7.636611 7.628443 7.536994 7.918490 24 C 8.402386 6.804422 6.607886 6.600025 6.859539 25 C 7.417982 5.607294 5.350898 5.237111 5.548883 26 C 3.205112 2.506558 1.523983 2.531169 3.006517 27 C 3.592666 3.568736 2.536958 3.623768 3.675460 28 C 4.221049 4.698754 3.806972 4.768906 4.683879 29 C 4.521345 5.054382 4.348103 5.121334 5.137507 30 C 4.214368 4.367899 3.843128 4.414494 4.679952 31 C 3.558724 3.090519 2.553833 3.112251 3.643573 32 H 3.132447 4.460836 5.181551 6.618659 7.568241 33 H 1.081515 2.856902 3.537617 4.810540 5.839981 34 H 4.348331 2.645101 1.931029 2.509857 3.072168 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138814 5.719166 5.868629 4.950109 5.679086 37 H 8.632460 6.514129 6.807177 6.304164 7.042581 38 H 10.122823 8.306498 8.554172 8.274275 8.860755 39 H 8.657309 7.268943 6.957086 7.080300 7.202232 40 H 6.864655 5.126863 4.638999 4.612795 4.771726 41 H 3.905899 3.820642 2.739645 3.875089 3.819099 42 H 5.344986 6.099399 5.431038 6.173129 6.106600 43 H 4.867585 5.044416 4.688193 5.085132 5.397146 44 H 2.736169 1.091211 2.188949 2.810631 4.234437 45 H 3.312051 1.091443 2.178594 2.765427 4.188949 46 H 6.001217 4.198180 2.769847 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092018 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722157 1.400441 26 C 3.861024 6.236342 5.758852 10.319745 6.777576 27 C 4.886777 7.252657 6.585551 10.596697 7.417952 28 C 6.136827 8.537856 7.935595 11.944006 8.799312 29 C 6.574816 8.974330 8.560678 12.968169 9.573897 30 C 5.854474 8.179294 7.946963 12.750433 9.092522 31 C 4.506563 6.813927 6.585652 11.490628 7.752120 32 H 6.802508 8.040159 7.144448 9.017819 7.252892 33 H 5.688174 7.593815 7.199246 11.311153 8.077965 34 H 2.489651 4.245335 3.229474 7.127370 3.830097 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776262 4.027369 2.685754 4.597609 2.150682 41 H 4.924990 7.180649 6.337447 9.864256 6.984475 42 H 7.639958 10.041075 9.638794 13.993271 10.647318 43 H 6.488256 8.719930 8.630993 13.624756 9.850621 44 H 3.343062 5.069822 4.941494 9.816822 6.063080 45 H 2.571587 3.923306 3.505730 8.053000 4.429397 46 H 2.756875 4.791211 4.174167 8.554023 5.068699 47 H 2.695098 4.494734 4.395891 9.427013 5.581290 48 H 3.437675 5.711745 5.399207 10.229415 6.521054 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086715 9.048651 7.955541 6.740567 27 C 8.739251 9.657348 9.422900 8.216265 7.123860 28 C 10.121158 11.043241 10.791145 9.566174 8.494236 29 C 10.854869 11.876025 11.752670 10.586010 9.433941 30 C 10.305438 11.423972 11.461906 10.391398 9.153700 31 C 8.942463 10.082140 10.175728 9.154167 7.887179 32 H 8.052821 8.508246 8.217716 7.430177 6.913364 33 H 9.089795 10.064347 10.129042 9.234478 8.167936 34 H 5.155286 6.041798 5.873073 4.756887 3.574037 35 H 6.798174 8.069725 8.394615 7.545772 6.169704 36 H 2.924861 4.245390 5.261168 5.279945 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327026 9.130459 8.762337 7.500623 6.509469 42 H 11.934174 12.945735 12.796267 11.610238 10.478392 43 H 11.013355 12.183942 12.307586 11.286215 10.016502 44 H 7.009638 8.170398 8.489803 7.732930 6.498091 45 H 5.364690 6.456034 6.741588 6.029140 4.846642 46 H 6.425494 7.411172 7.280482 6.125401 4.893996 47 H 6.780652 7.934316 8.076014 7.110828 5.798568 48 H 7.825737 8.926591 8.916027 7.805457 6.523618 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463809 6.245563 7.015989 7.070931 33 H 3.044616 3.538544 3.906574 3.883836 3.429599 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287395 8.326643 9.605395 10.008486 9.166974 37 H 8.326583 9.166327 10.530281 11.147895 10.474748 38 H 10.060633 10.676276 12.062398 12.863783 12.365117 39 H 8.192193 8.270698 9.572491 10.686760 10.632426 40 H 5.931108 6.198598 7.549449 8.541104 8.353944 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969034 4.034866 45 H 3.457243 4.471194 5.688339 6.113747 5.417498 46 H 3.347505 3.694312 4.800461 5.516764 5.290114 47 H 4.007645 4.731056 5.656810 5.990285 5.435596 48 H 2.667871 3.178207 3.938814 4.281180 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434431 4.965690 4.924720 0.000000 35 H 2.796607 7.125241 4.720583 3.515377 0.000000 36 H 7.805706 8.861309 8.518314 5.286009 5.201889 37 H 9.093218 8.517803 9.254916 5.684305 6.805402 38 H 11.009682 9.276747 10.904655 7.065830 8.938823 39 H 9.467845 7.465570 9.520339 5.037429 8.088552 40 H 7.143703 6.519355 7.580991 2.783292 5.628340 41 H 3.371838 5.125046 4.127370 3.185704 4.516307 42 H 3.388287 7.774447 4.645848 6.937068 6.028439 43 H 2.134542 7.864236 3.942681 6.556791 4.534059 44 H 2.799573 5.165051 2.694555 3.631024 2.580167 45 H 4.099089 4.604307 3.798731 2.525945 3.094543 46 H 4.288566 7.319559 6.176975 2.624378 3.062927 47 H 4.442126 8.545726 6.759407 3.894351 2.514833 48 H 3.111807 7.776611 5.647063 3.725731 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304743 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294357 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866782 10.172371 7.450329 5.536680 42 H 11.070695 12.230981 13.937832 11.671989 9.566230 43 H 9.655715 11.096953 13.091864 11.581504 9.261059 44 H 5.955878 7.009084 8.972996 8.261347 6.070403 45 H 4.829062 5.474478 7.277481 6.600920 4.538197 46 H 5.804394 6.861109 8.438391 6.353548 4.009368 47 H 5.388487 6.968942 8.867615 7.527607 5.133096 48 H 6.710690 8.105498 9.918302 8.070989 5.680790 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066640 1.778082 0.000000 46 H 3.522799 6.479788 6.126908 4.755449 4.377550 47 H 4.896043 6.910786 6.020248 4.915510 4.848514 48 H 3.518272 5.183745 4.622191 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937988523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000016 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000051 -0.000002969 -0.000001229 2 9 -0.000001030 -0.000001285 -0.000000281 3 9 0.000000992 0.000002917 0.000000940 4 8 0.000000398 0.000000934 0.000000207 5 7 -0.000002119 0.000000678 0.000000952 6 7 -0.000002091 0.000001514 0.000001168 7 7 -0.000002960 0.000002239 0.000001802 8 7 0.000000657 -0.000000852 -0.000000588 9 7 0.000001310 0.000001252 0.000000172 10 6 -0.000002538 0.000002120 0.000001570 11 6 -0.000002548 0.000001192 0.000001195 12 6 -0.000001289 -0.000000170 0.000000256 13 6 -0.000000082 -0.000000134 0.000000066 14 6 0.000000564 -0.000001062 -0.000000597 15 6 0.000001820 -0.000000910 -0.000000917 16 6 0.000000405 -0.000001532 -0.000000718 17 6 0.000000139 -0.000002680 -0.000001163 18 6 0.000000444 -0.000001492 -0.000000776 19 6 0.000000971 0.000000848 -0.000000168 20 6 0.000000583 -0.000000935 -0.000000545 21 6 0.000000215 -0.000001458 -0.000000597 22 6 0.000000456 -0.000000925 -0.000000523 23 6 0.000001035 0.000000160 -0.000000106 24 6 0.000001341 0.000000732 -0.000000019 25 6 0.000001296 0.000000102 -0.000000275 26 6 0.000000051 0.000000374 0.000000152 27 6 0.000000447 0.000001474 0.000000524 28 6 0.000000604 0.000001850 0.000000540 29 6 0.000000087 0.000001192 0.000000499 30 6 -0.000000465 0.000000122 0.000000185 31 6 -0.000000447 -0.000000259 -0.000000033 32 1 -0.000002806 0.000002934 0.000002017 33 1 -0.000002606 0.000000855 0.000001094 34 1 0.000000498 0.000000531 0.000000091 35 1 0.000000127 -0.000001763 -0.000000750 36 1 0.000000012 -0.000003328 -0.000001380 37 1 -0.000000293 -0.000002275 -0.000000861 38 1 0.000000032 -0.000001277 -0.000000563 39 1 0.000001825 0.000001576 0.000000125 40 1 0.000001531 0.000000563 -0.000000214 41 1 0.000000864 0.000002028 0.000000603 42 1 0.000000137 0.000001523 0.000000587 43 1 -0.000000809 -0.000000446 0.000000047 44 1 -0.000001867 -0.000000927 0.000000177 45 1 -0.000001499 -0.000000593 0.000000185 46 1 0.000002285 -0.000000190 -0.000000715 47 1 0.000002315 -0.000001630 -0.000001324 48 1 0.000001958 -0.000000617 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001255 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 0.000000040 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -2.27D-11 DEPred=-3.08D-12 R= 7.37D+00 Trust test= 7.37D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.39884053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 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0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.750437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963088 7.947288 6.664780 2 9 0 -2.011661 10.803098 2.889797 3 9 0 2.350230 9.529768 -0.057549 4 8 0 1.107022 8.410651 4.441990 5 7 0 1.134252 11.170514 5.057581 6 7 0 2.182638 10.901173 5.861174 7 7 0 2.702084 12.555187 4.412916 8 7 0 -0.483040 7.355949 6.490639 9 7 0 3.712677 4.225256 12.039537 10 6 0 3.095568 11.755644 5.439647 11 6 0 1.462561 12.152696 4.199104 12 6 0 -0.086725 10.392871 5.137879 13 6 0 -0.045010 9.172775 4.182602 14 6 0 -1.330236 8.307883 4.366038 15 6 0 -1.303533 7.079307 3.446876 16 6 0 -1.463223 7.860754 5.798666 17 6 0 -2.194734 7.255821 8.035721 18 6 0 -0.876004 7.013127 7.769625 19 6 0 2.938092 4.698513 11.320627 20 6 0 0.107481 6.424505 8.696819 21 6 0 -0.142996 6.372138 10.074295 22 6 0 0.779601 5.804003 10.938438 23 6 0 1.975784 5.285942 10.427752 24 6 0 2.242430 5.340371 9.055418 25 6 0 1.310201 5.907594 8.199322 26 6 0 0.060976 9.664509 2.744030 27 6 0 1.175178 9.353305 1.965689 28 6 0 1.265670 9.842705 0.671712 29 6 0 0.286417 10.641227 0.103410 30 6 0 -0.830061 10.957740 0.870921 31 6 0 -0.920382 10.467541 2.162857 32 1 0 4.075926 11.808338 5.891431 33 1 0 0.775084 12.536844 3.457834 34 1 0 0.974035 7.975468 5.303706 35 1 0 -2.195514 8.928151 4.118703 36 1 0 -2.751260 7.051259 8.938256 37 1 0 -1.057100 6.792709 10.479310 38 1 0 0.584400 5.766594 12.004075 39 1 0 3.171443 4.937624 8.668006 40 1 0 1.505853 5.947251 7.134059 41 1 0 1.965541 8.736533 2.373451 42 1 0 0.399752 11.002921 -0.911407 43 1 0 -1.629375 11.578547 0.483790 44 1 0 -0.934946 11.038153 4.903628 45 1 0 -0.171348 10.052807 6.171534 46 1 0 -0.415572 6.478921 3.655461 47 1 0 -2.191372 6.465080 3.611101 48 1 0 -1.283077 7.385953 2.398707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828184 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660611 4.226025 4.800400 0.000000 5 N 5.455316 3.838105 5.507740 2.827815 0.000000 6 N 5.987463 5.141094 6.077838 3.061655 1.348118 7 N 7.641845 5.254436 5.409438 4.440973 2.188837 8 N 2.555513 5.213979 7.458664 2.799582 4.384085 9 N 9.343841 12.639375 13.279066 9.057024 10.180010 10 C 7.260292 5.787303 5.977392 4.017289 2.082093 11 C 6.584177 3.950434 5.078070 3.766736 1.345158 12 C 4.072562 2.987899 5.803117 2.416296 1.449814 13 C 4.022214 2.863043 4.882980 1.405451 2.479357 14 C 2.842612 2.978209 5.882768 2.440606 3.840129 15 C 3.723227 3.831240 5.624565 2.928055 5.027439 16 C 1.734138 4.173690 7.184934 2.957891 4.272071 17 C 1.716966 6.252777 9.556597 5.014991 5.939385 18 C 2.539539 6.282223 8.832141 4.118085 5.355388 19 C 8.188734 11.525836 12.375358 8.027978 9.185118 20 C 3.984525 7.575246 9.555707 4.800774 6.068189 21 C 4.696680 8.645365 10.901425 6.118901 7.058555 22 C 6.071700 9.877384 11.715798 7.007543 7.969297 23 C 6.755381 10.156747 11.317766 6.807930 8.010937 24 C 6.293535 9.271114 10.030396 5.656810 7.155511 25 C 4.977566 7.949326 9.076218 4.519306 6.131870 26 C 5.240810 2.369274 3.620454 2.355724 2.961839 27 C 6.417444 3.621024 2.346354 2.650529 3.586603 28 C 7.575742 4.072242 1.343883 4.036204 4.584342 29 C 7.801805 3.615427 2.349590 4.946932 5.053986 30 C 6.868874 2.344345 3.607688 4.795048 4.629462 31 C 5.549021 1.353488 4.062822 3.679077 3.618717 32 H 8.065574 6.861416 6.600020 4.739150 3.123391 33 H 6.732195 3.330839 4.886870 4.254904 2.134255 34 H 4.165844 4.768315 5.749158 0.974487 3.208515 35 H 2.834391 2.249319 6.202162 3.358433 4.122745 36 H 2.452841 7.155917 10.634505 6.078708 6.864772 37 H 4.417746 8.636846 11.407312 6.614408 7.304953 38 H 6.771127 10.732007 12.757837 8.028032 8.818077 39 H 7.120636 9.729134 9.894316 5.846620 7.485602 40 H 4.918516 7.346150 8.078777 3.670783 5.633146 41 H 6.582537 4.511701 2.585917 2.263208 3.717508 42 H 8.834262 4.505995 2.589134 5.989904 6.016344 43 H 7.291739 2.556625 4.508636 5.761144 5.359448 44 H 4.094931 2.295666 6.138475 3.359540 2.079134 45 H 3.531333 3.836599 6.740430 2.705961 2.048109 46 H 4.207367 4.672499 5.544707 2.582345 5.136044 47 H 3.481012 4.401246 6.593743 3.918549 5.940807 48 H 4.619189 3.528297 4.881604 3.307203 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480031 6.441585 0.000000 9 N 9.223939 11.339065 7.628601 0.000000 10 C 1.319563 1.359513 5.767871 10.032253 0.000000 11 C 2.201658 1.320655 5.660855 11.374520 2.088853 12 C 2.435475 3.602588 3.348122 10.005389 3.474939 13 C 3.281369 4.363517 2.969808 10.016465 4.256125 14 C 4.615287 5.856740 2.477468 10.048950 5.712043 15 C 5.708667 6.852989 3.164526 10.350932 6.722451 16 C 4.747669 6.427113 1.301697 8.885678 6.006799 17 C 6.097428 8.073836 2.308074 7.753217 7.414533 18 C 5.302299 7.401664 1.381215 6.860055 6.610117 19 C 8.297549 10.464201 6.488058 1.157923 9.187699 20 C 5.691021 7.916379 2.466482 5.385898 6.925235 21 C 6.608413 8.853010 3.731770 4.830890 7.807073 22 C 7.329956 9.584198 4.877060 3.508247 8.427480 23 C 7.240666 9.462965 5.082481 2.596093 8.245736 24 C 6.413212 8.591722 4.250745 3.508571 7.413324 25 C 5.582465 7.775906 2.869328 4.832122 6.708430 26 C 3.968296 4.256366 4.434239 11.372195 4.565955 27 C 4.311111 4.309572 5.216731 11.585257 4.639775 28 C 5.375101 4.839159 6.565200 12.913985 5.453538 29 C 6.067542 5.298163 7.223697 13.977663 6.132591 30 C 5.829424 5.251058 6.683902 13.809445 6.076222 31 C 4.847094 4.747977 5.348174 12.569016 5.340825 32 H 2.099620 2.152030 6.400546 9.769047 1.080735 33 H 3.229964 2.150778 6.133714 12.302746 3.150000 34 H 3.214225 4.975288 1.978808 8.181422 4.336947 35 H 5.108546 6.101509 3.321215 10.943654 6.142895 36 H 6.973781 8.972785 3.350893 7.706278 8.279909 37 H 6.978721 9.172717 4.068941 5.637100 8.202047 38 H 8.164159 10.401696 5.836391 3.487564 9.233981 39 H 6.664830 8.738041 4.893309 3.488212 7.544101 40 H 5.159420 7.245717 2.520737 5.647924 6.255850 41 H 4.110598 4.391360 4.985258 10.809131 4.448995 42 H 7.004062 6.004888 8.298795 14.987967 6.940454 43 H 6.626201 5.929030 7.431463 14.701826 6.849596 44 H 3.264198 3.971168 4.035028 10.905831 4.128820 45 H 2.521368 4.196576 2.733500 9.136709 3.756068 46 H 5.583205 6.871283 2.968495 9.613229 6.584469 47 H 6.623723 7.853548 3.464648 10.531531 7.699700 48 H 6.029646 6.830778 4.169516 11.308986 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827212 3.914053 2.551035 1.534591 0.000000 16 C 5.435032 2.956856 2.518807 1.506662 2.483360 17 C 7.216289 4.762591 4.810671 3.914175 4.677916 18 C 6.680770 4.355654 4.268649 3.669758 4.344344 19 C 10.414323 8.933174 8.936963 8.922582 9.255026 20 C 7.407959 5.334013 5.287192 4.936578 5.475548 21 C 8.397055 6.366919 6.524202 6.143357 6.765324 22 C 9.283909 7.446792 7.594071 7.342837 7.879679 23 C 9.285030 7.636585 7.628433 7.536994 7.918504 24 C 8.402367 6.804398 6.607877 6.600027 6.859555 25 C 7.417969 5.607276 5.350892 5.237114 5.548897 26 C 3.205114 2.506559 1.523983 2.531169 3.006517 27 C 3.592676 3.568737 2.536957 3.623767 3.675458 28 C 4.221057 4.698755 3.806972 4.768905 4.683877 29 C 4.521345 5.054383 4.348103 5.121334 5.137507 30 C 4.214361 4.367900 3.843129 4.414495 4.679954 31 C 3.558717 3.090520 2.553833 3.112252 3.643575 32 H 3.132448 4.460835 5.181544 6.618655 7.568233 33 H 1.081515 2.856901 3.537626 4.810542 5.839989 34 H 4.348338 2.645099 1.931028 2.509858 3.072171 35 H 4.877056 2.762447 2.165316 1.092984 2.159909 36 H 8.138827 5.719176 5.868634 4.950109 5.679080 37 H 8.632447 6.514113 6.807170 6.304161 7.042584 38 H 10.122798 8.306473 8.554161 8.274272 8.860765 39 H 8.657288 7.268918 6.957077 7.080303 7.202251 40 H 6.864648 5.126849 4.638996 4.612800 4.771742 41 H 3.905915 3.820643 2.739644 3.875087 3.819094 42 H 5.344985 6.099400 5.431038 6.173129 6.106599 43 H 4.867574 5.044416 4.688194 5.085133 5.397148 44 H 2.736166 1.091211 2.188950 2.810629 4.234435 45 H 3.312050 1.091443 2.178593 2.765429 4.188950 46 H 6.001222 4.198179 2.769845 2.164863 1.091992 47 H 6.785717 4.710427 3.502155 2.169656 1.092017 48 H 5.788074 4.239797 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024286 2.501933 3.721218 1.401042 22 C 5.973085 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539913 4.939348 3.765103 2.455015 2.421146 25 C 4.155703 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236345 5.758851 10.319734 6.777572 27 C 4.886776 7.252657 6.585549 10.596689 7.417948 28 C 6.136826 8.537857 7.935594 11.943998 8.799309 29 C 6.574816 8.974332 8.560677 12.968160 9.573894 30 C 5.854475 8.179297 7.946962 12.750421 9.092518 31 C 4.506564 6.813930 6.585651 11.490616 7.752116 32 H 6.802514 8.040185 7.144457 9.017785 7.252890 33 H 5.688174 7.593818 7.199242 11.311124 8.077954 34 H 2.489653 4.245339 3.229474 7.127362 3.830094 35 H 2.120816 4.259075 4.328702 9.803645 5.703611 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818100 2.734924 2.724659 4.588576 2.160809 38 H 6.861878 5.068453 4.649428 2.673530 3.405619 39 H 6.185300 5.879599 4.636445 2.673579 3.405806 40 H 3.776266 4.027368 2.685754 4.597608 2.150683 41 H 4.924988 7.180648 6.337445 9.864250 6.984472 42 H 7.639958 10.041076 9.638793 13.993262 10.647315 43 H 6.488258 8.719934 8.630992 13.624744 9.850617 44 H 3.343057 5.069823 4.941483 9.816788 6.063060 45 H 2.571588 3.923317 3.505722 8.052964 4.429377 46 H 2.756875 4.791208 4.174173 8.554044 5.068711 47 H 2.695097 4.494725 4.395893 9.427033 5.581299 48 H 3.437675 5.711741 5.399210 10.229431 6.521062 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038289 9.086707 9.048642 7.955534 6.740562 27 C 8.739246 9.657341 9.422894 8.216260 7.123857 28 C 10.121153 11.043235 10.791139 9.566170 8.494233 29 C 10.854863 11.876017 11.752663 10.586005 9.433939 30 C 10.305430 11.423962 11.461897 10.391392 9.153697 31 C 8.942455 10.082130 10.175718 9.154160 7.887175 32 H 8.052821 8.508235 8.217692 7.430150 6.913348 33 H 9.089776 10.064323 10.129019 9.234461 8.167926 34 H 5.155283 6.041793 5.873066 4.756880 3.574032 35 H 6.798170 8.069721 8.394613 7.545772 6.169705 36 H 2.924864 4.245393 5.261168 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327022 9.130454 8.762332 7.500618 6.509466 42 H 11.934168 12.945727 12.796260 11.610234 10.478390 43 H 11.013346 12.183931 12.307576 11.286209 10.016499 44 H 7.009613 8.170369 8.489773 7.732904 6.498071 45 H 5.364669 6.456006 6.741556 6.029110 4.846618 46 H 6.425506 7.411187 7.280502 6.125422 4.894015 47 H 6.780661 7.934329 8.076032 7.110848 5.798584 48 H 7.825743 8.926601 8.916042 7.805473 6.523632 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533711 5.463788 6.245536 7.015961 7.070908 33 H 3.044630 3.538572 3.906602 3.883853 3.429603 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969703 5.021672 4.065929 36 H 7.287398 8.326645 9.605396 10.008488 9.166978 37 H 8.326576 9.166322 10.530276 11.147888 10.474739 38 H 10.060623 10.676268 12.062390 12.863773 12.365105 39 H 8.192187 8.270693 9.572487 10.686756 10.632421 40 H 5.931107 6.198597 7.549449 8.541104 8.353945 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990341 4.917410 4.969041 4.034872 45 H 3.457243 4.471193 5.688339 6.113748 5.417500 46 H 3.347503 3.694307 4.800456 5.516761 5.290113 47 H 4.007646 4.731054 5.656809 5.990286 5.435600 48 H 2.667872 3.178207 3.938814 4.281181 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376762 0.000000 33 H 2.972134 4.165174 0.000000 34 H 4.434431 4.965686 4.924730 0.000000 35 H 2.796608 7.125237 4.720579 3.515378 0.000000 36 H 7.805711 8.861343 8.518319 5.286014 5.201890 37 H 9.093210 8.517812 9.254896 5.684303 6.805396 38 H 11.009670 9.276737 10.904626 7.065825 8.938817 39 H 9.467839 7.465532 9.520324 5.037421 8.088554 40 H 7.143703 6.519336 7.580988 2.783287 5.628344 41 H 3.371838 5.125027 4.127401 3.185702 4.516304 42 H 3.388287 7.774417 4.645865 6.937067 6.028439 43 H 2.134542 7.864213 3.942676 6.556791 4.534060 44 H 2.799577 5.165053 2.694549 3.631021 2.580164 45 H 4.099091 4.604311 3.798729 2.525938 3.094546 46 H 4.288566 7.319549 6.176985 2.624380 3.062927 47 H 4.442130 8.545720 6.759413 3.894353 2.514835 48 H 3.111810 7.776601 5.647075 3.725736 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709165 2.464212 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298166 4.959714 2.479220 0.000000 41 H 8.257422 8.866779 10.172365 7.450325 5.536678 42 H 11.070698 12.230974 13.937822 11.671986 9.566231 43 H 9.655721 11.096943 13.091851 11.581498 9.261060 44 H 5.955883 7.009061 8.972965 8.261321 6.070388 45 H 4.829077 5.474461 7.277452 6.600888 4.538176 46 H 5.804388 6.861117 8.438406 6.353572 4.009388 47 H 5.388475 6.968946 8.867627 7.527629 5.133114 48 H 6.710684 8.105501 9.918311 8.071009 5.680806 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484649 5.966346 4.506575 0.000000 45 H 4.552396 7.169165 6.066643 1.778082 0.000000 46 H 3.522792 6.479785 6.126908 4.755446 4.377548 47 H 4.896039 6.910788 6.020253 4.915509 4.848515 48 H 3.518270 5.183746 4.622193 4.442340 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722506 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8943142161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000029 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 987. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2923 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000139 -0.000002937 -0.000001259 2 9 -0.000000950 -0.000001381 -0.000000257 3 9 0.000001122 0.000002917 0.000000868 4 8 0.000000470 0.000000745 0.000000325 5 7 -0.000001832 0.000000816 0.000000850 6 7 -0.000002078 0.000001318 0.000001156 7 7 -0.000002839 0.000002082 0.000001651 8 7 0.000000582 -0.000001030 -0.000000508 9 7 0.000001214 0.000001180 0.000000090 10 6 -0.000002794 0.000002454 0.000001856 11 6 -0.000002505 0.000001146 0.000001144 12 6 -0.000001547 -0.000000427 0.000000342 13 6 -0.000000111 0.000000220 -0.000000062 14 6 0.000000500 -0.000001213 -0.000000633 15 6 0.000001907 -0.000000791 -0.000000820 16 6 0.000000351 -0.000001570 -0.000000815 17 6 0.000000152 -0.000002556 -0.000001087 18 6 0.000000437 -0.000001545 -0.000000761 19 6 0.000001463 0.000000661 0.000000298 20 6 0.000000688 -0.000000927 -0.000000515 21 6 0.000000163 -0.000001384 -0.000000748 22 6 0.000000222 -0.000000856 -0.000000408 23 6 0.000000810 0.000000243 -0.000000318 24 6 0.000001435 0.000000708 -0.000000246 25 6 0.000001084 0.000000226 -0.000000299 26 6 -0.000000095 0.000000459 0.000000178 27 6 0.000000592 0.000001534 0.000000377 28 6 0.000000445 0.000001847 0.000000772 29 6 0.000000066 0.000001205 0.000000406 30 6 -0.000000405 0.000000081 0.000000111 31 6 -0.000000494 -0.000000299 0.000000155 32 1 -0.000002851 0.000002989 0.000002026 33 1 -0.000002577 0.000000764 0.000000994 34 1 0.000000527 0.000000605 0.000000072 35 1 0.000000113 -0.000001752 -0.000000780 36 1 0.000000086 -0.000003293 -0.000001364 37 1 -0.000000259 -0.000002286 -0.000000889 38 1 0.000000058 -0.000001345 -0.000000520 39 1 0.000001861 0.000001551 0.000000146 40 1 0.000001521 0.000000588 -0.000000178 41 1 0.000000875 0.000002072 0.000000594 42 1 0.000000112 0.000001506 0.000000598 43 1 -0.000000826 -0.000000479 0.000000031 44 1 -0.000001860 -0.000000873 0.000000102 45 1 -0.000001474 -0.000000535 0.000000185 46 1 0.000002256 -0.000000204 -0.000000736 47 1 0.000002279 -0.000001627 -0.000001326 48 1 0.000001964 -0.000000606 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000103 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 4.00D-11 DEPred=-8.75D-12 R=-4.57D+00 Trust test=-4.57D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.81765676D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000383 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-9.333231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947411 6.664830 2 9 0 -2.011692 10.803037 2.889748 3 9 0 2.350265 9.529785 -0.057531 4 8 0 1.107041 8.410709 4.442018 5 7 0 1.134211 11.170571 5.057565 6 7 0 2.182567 10.901284 5.861216 7 7 0 2.702045 12.555245 4.412908 8 7 0 -0.483025 7.355946 6.490647 9 7 0 3.712626 4.225054 12.039483 10 6 0 3.095497 11.755757 5.439694 11 6 0 1.462540 12.152719 4.199057 12 6 0 -0.086759 10.392914 5.137854 13 6 0 -0.045007 9.172800 4.182603 14 6 0 -1.330215 8.307880 4.366047 15 6 0 -1.303473 7.079286 3.446912 16 6 0 -1.463200 7.860782 5.798683 17 6 0 -2.194690 7.255941 8.035771 18 6 0 -0.875978 7.013172 7.769649 19 6 0 2.938056 4.698359 11.320588 20 6 0 0.107495 6.424509 8.696830 21 6 0 -0.142956 6.372169 10.074311 22 6 0 0.779626 5.803983 10.938438 23 6 0 1.975766 5.285845 10.427731 24 6 0 2.242386 5.340249 9.055390 25 6 0 1.310173 5.907522 8.199311 26 6 0 0.060979 9.664508 2.744023 27 6 0 1.175199 9.353323 1.965698 28 6 0 1.265688 9.842701 0.671713 29 6 0 0.286416 10.641181 0.103386 30 6 0 -0.830079 10.957676 0.870880 31 6 0 -0.920397 10.467500 2.162825 32 1 0 4.075834 11.808492 5.891520 33 1 0 0.775090 12.536817 3.457736 34 1 0 0.974051 7.975520 5.303730 35 1 0 -2.195506 8.928122 4.118691 36 1 0 -2.751203 7.051426 8.938323 37 1 0 -1.057026 6.792798 10.479342 38 1 0 0.584444 5.766591 12.004080 39 1 0 3.171367 4.937444 8.667962 40 1 0 1.505802 5.947160 7.134043 41 1 0 1.965577 8.736583 2.373480 42 1 0 0.399749 11.002858 -0.911438 43 1 0 -1.629409 11.578450 0.483729 44 1 0 -0.934984 11.038180 4.903572 45 1 0 -0.171396 10.052873 6.171515 46 1 0 -0.415504 6.478921 3.655522 47 1 0 -2.191303 6.465046 3.611136 48 1 0 -1.283008 7.385911 2.398737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828137 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660590 4.226024 4.800404 0.000000 5 N 5.455229 3.838127 5.507737 2.827803 0.000000 6 N 5.987356 5.141117 6.077887 3.061673 1.348117 7 N 7.641758 5.254480 5.409435 4.440952 2.188837 8 N 2.555512 5.213994 7.458669 2.799592 4.384123 9 N 9.343840 12.639436 13.279079 9.057056 10.180158 10 C 7.260188 5.787339 5.977442 4.017295 2.082093 11 C 6.584103 3.950471 5.078030 3.766703 1.345158 12 C 4.072485 2.987900 5.803112 2.416295 1.449815 13 C 4.022181 2.863040 4.882981 1.405451 2.479355 14 C 2.842614 2.978201 5.882774 2.440607 3.840129 15 C 3.723278 3.831231 5.624577 2.928054 5.027436 16 C 1.734138 4.173682 7.184938 2.957888 4.272061 17 C 1.716966 6.252754 9.556596 5.014975 5.939328 18 C 2.539539 6.282226 8.832142 4.118082 5.355392 19 C 8.188733 11.525891 12.375370 8.028006 9.185251 20 C 3.984525 7.575267 9.555710 4.800782 6.068237 21 C 4.696683 8.645387 10.901418 6.118894 7.058581 22 C 6.071702 9.877420 11.715795 7.007546 7.969358 23 C 6.755380 10.156792 11.317774 6.807953 8.011049 24 C 6.293531 9.271159 10.030413 5.656849 7.155649 25 C 4.977562 7.949359 9.076234 4.519342 6.131983 26 C 5.240786 2.369273 3.620454 2.355726 2.961845 27 C 6.417433 3.621024 2.346354 2.650533 3.586601 28 C 7.575732 4.072241 1.343883 4.036207 4.584345 29 C 7.801789 3.615427 2.349590 4.946935 5.053998 30 C 6.868848 2.344345 3.607687 4.795049 4.629480 31 C 5.548989 1.353487 4.062822 3.679078 3.618734 32 H 8.065463 6.861454 6.600099 4.739168 3.123391 33 H 6.732140 3.330879 4.886770 4.254852 2.134256 34 H 4.165821 4.768315 5.749159 0.974486 3.208519 35 H 2.834382 2.249310 6.202167 3.358433 4.122751 36 H 2.452843 7.155888 10.634503 6.078689 6.864699 37 H 4.417751 8.636860 11.407297 6.614386 7.304935 38 H 6.771131 10.732044 12.757830 8.028029 8.818124 39 H 7.120632 9.729186 9.894343 5.846676 7.485776 40 H 4.918508 7.346180 8.078803 3.670842 5.633282 41 H 6.582533 4.511700 2.585917 2.263212 3.717496 42 H 8.834248 4.505995 2.589134 5.989907 6.016357 43 H 7.291709 2.556625 4.508636 5.761145 5.359471 44 H 4.094862 2.295665 6.138458 3.359539 2.079136 45 H 3.531232 3.836591 6.740432 2.705968 2.048108 46 H 4.207414 4.672495 5.544729 2.582349 5.136041 47 H 3.481096 4.401230 6.593753 3.918551 5.940804 48 H 4.619236 3.528289 4.881611 3.307196 5.218808 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480065 6.441613 0.000000 9 N 9.224105 11.339224 7.628601 0.000000 10 C 1.319563 1.359513 5.767899 10.032425 0.000000 11 C 2.201658 1.320655 5.660887 11.374667 2.088853 12 C 2.435474 3.602589 3.348171 10.005514 3.474940 13 C 3.281384 4.363515 2.969829 10.016514 4.256138 14 C 4.615291 5.856742 2.477465 10.048947 5.712049 15 C 5.708678 6.852988 3.164490 10.350854 6.722462 16 C 4.747650 6.427101 1.301697 8.885678 6.006782 17 C 6.097343 8.073770 2.308074 7.753216 7.414448 18 C 5.302285 7.401657 1.381215 6.860056 6.610099 19 C 8.297698 10.464339 6.488058 1.157923 9.187849 20 C 5.691058 7.916413 2.466482 5.385899 6.925265 21 C 6.608412 8.853019 3.731772 4.830891 7.807066 22 C 7.330001 9.584246 4.877062 3.508248 8.427518 23 C 7.240787 9.463073 5.082480 2.596094 8.245852 24 C 6.413380 8.591862 4.250743 3.508571 7.413488 25 C 5.582600 7.776012 2.869325 4.832122 6.708555 26 C 3.968330 4.256379 4.434252 11.372236 4.565990 27 C 4.311152 4.309570 5.216740 11.585285 4.639815 28 C 5.375147 4.839169 6.565206 12.914010 5.453589 29 C 6.067590 5.298196 7.223705 13.977697 6.132651 30 C 5.829465 5.251103 6.683912 13.809492 6.076277 31 C 4.847128 4.748014 5.348186 12.569065 5.340869 32 H 2.099620 2.152029 6.400571 9.769232 1.080735 33 H 3.229965 2.150778 6.133744 12.302882 3.150000 34 H 3.214249 4.975279 1.978816 8.181452 4.336959 35 H 5.108550 6.101523 3.321220 10.943665 6.142905 36 H 6.973671 8.972699 3.350893 7.706273 8.279797 37 H 6.978661 9.172678 4.068944 5.637102 8.201979 38 H 8.164181 10.401728 5.836394 3.487565 9.233995 39 H 6.665054 8.738229 4.893306 3.488211 7.544327 40 H 5.159597 7.245851 2.520729 5.647925 6.256017 41 H 4.110635 4.391336 4.985266 10.809149 4.449023 42 H 7.004113 6.004925 8.298802 14.987999 6.940518 43 H 6.626241 5.929086 7.431473 14.701878 6.849654 44 H 3.264191 3.971173 4.035086 10.905970 4.128816 45 H 2.521355 4.196574 2.733564 9.136857 3.756058 46 H 5.583221 6.871278 2.968445 9.613125 6.584482 47 H 6.623730 7.853547 3.464606 10.531428 7.699708 48 H 6.029662 6.830779 4.169484 11.308907 6.893061 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827201 3.914052 2.551035 1.534590 0.000000 16 C 5.435024 2.956853 2.518805 1.506661 2.483360 17 C 7.216241 4.762551 4.810653 3.914175 4.677938 18 C 6.680773 4.355671 4.268654 3.669756 4.344328 19 C 10.414453 8.933290 8.937008 8.922579 9.254953 20 C 7.408002 5.334068 5.287211 4.936575 5.475509 21 C 8.397082 6.366959 6.524213 6.143358 6.765297 22 C 9.283969 7.446858 7.594094 7.342837 7.879636 23 C 9.285136 7.636686 7.628471 7.536990 7.918439 24 C 8.402493 6.804516 6.607925 6.600019 6.859475 25 C 7.418068 5.607377 5.350934 5.237106 5.548826 26 C 3.205104 2.506557 1.523983 2.531170 3.006518 27 C 3.592642 3.568733 2.536958 3.623772 3.675466 28 C 4.221030 4.698751 3.806972 4.768909 4.683885 29 C 4.521343 5.054381 4.348103 5.121335 5.137510 30 C 4.214379 4.367899 3.843128 4.414493 4.679952 31 C 3.558735 3.090519 2.553832 3.112249 3.643572 32 H 3.132447 4.460836 5.181563 6.618664 7.568252 33 H 1.081515 2.856904 3.537598 4.810535 5.839964 34 H 4.348323 2.645113 1.931032 2.509851 3.072153 35 H 4.877067 2.762448 2.165317 1.092984 2.159908 36 H 8.138763 5.719124 5.868612 4.950111 5.679111 37 H 8.632435 6.514119 6.807166 6.304164 7.042576 38 H 10.122849 8.306530 8.554179 8.274275 8.860729 39 H 8.657448 7.269058 6.957137 7.080294 7.202156 40 H 6.864763 5.126963 4.639047 4.612786 4.771653 41 H 3.905863 3.820639 2.739646 3.875095 3.819107 42 H 5.344985 6.099397 5.431038 6.173129 6.106602 43 H 4.867607 5.044417 4.688192 5.085129 5.397143 44 H 2.736176 1.091211 2.188949 2.810637 4.234440 45 H 3.312053 1.091443 2.178594 2.765425 4.188947 46 H 6.001206 4.198181 2.769850 2.164863 1.091992 47 H 6.785709 4.710426 3.502155 2.169654 1.092018 48 H 5.788061 4.239792 2.812081 2.173146 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608806 5.702138 0.000000 20 C 3.595722 2.535415 1.474248 4.227975 0.000000 21 C 4.715931 3.024287 2.501934 3.721220 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421078 23 C 6.315447 5.195714 4.263977 1.438171 2.789805 24 C 5.539910 4.939346 3.765102 2.455015 2.421146 25 C 4.155699 3.758862 2.487233 3.722157 1.400441 26 C 3.861023 6.236332 5.758853 10.319771 6.777586 27 C 4.886778 7.252651 6.585551 10.596713 7.417956 28 C 6.136828 8.537851 7.935595 11.944020 8.799315 29 C 6.574815 8.974323 8.560678 12.968190 9.573903 30 C 5.854472 8.179283 7.946964 12.750462 9.092532 31 C 4.506559 6.813914 6.585653 11.490660 7.752132 32 H 6.802495 8.040087 7.144431 9.017944 7.252913 33 H 5.688170 7.593790 7.199255 11.311246 8.078000 34 H 2.489646 4.245322 3.229470 7.127389 3.830102 35 H 2.120816 4.259073 4.328704 9.803656 5.703617 36 H 3.488746 1.079877 2.209917 6.601498 2.936579 37 H 4.818104 2.734926 2.724661 4.588578 2.160808 38 H 6.861883 5.068454 4.649430 2.673531 3.405619 39 H 6.185296 5.879597 4.636444 2.673579 3.405806 40 H 3.776256 4.027364 2.685750 4.597610 2.150681 41 H 4.924994 7.180645 6.337446 9.864265 6.984477 42 H 7.639957 10.041068 9.638794 13.993290 10.647324 43 H 6.488252 8.719917 8.630993 13.624790 9.850633 44 H 3.343067 5.069799 4.941515 9.816917 6.063128 45 H 2.571580 3.923263 3.505745 8.053103 4.429449 46 H 2.756872 4.791225 4.174147 8.553947 5.068656 47 H 2.695102 4.494766 4.395880 9.426938 5.581254 48 H 3.437675 5.711761 5.399196 10.229357 6.521025 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086724 9.048672 7.955571 6.740593 27 C 8.739246 9.657347 9.422913 8.216288 7.123881 28 C 10.121152 11.043240 10.791155 9.566194 8.494253 29 C 10.854869 11.876031 11.752686 10.586033 9.433960 30 C 10.305443 11.423985 11.461930 10.391426 9.153722 31 C 8.942470 10.082155 10.175754 9.154199 7.887204 32 H 8.052797 8.508261 8.217811 7.430328 6.913481 33 H 9.089816 10.064392 10.129119 9.234570 8.168010 34 H 5.155277 6.041797 5.873089 4.756920 3.574071 35 H 6.798181 8.069734 8.394622 7.545775 6.169705 36 H 2.924861 4.245389 5.261164 5.279940 4.283624 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392136 2.145337 1.083807 41 H 8.327015 9.130451 8.762344 7.500643 6.509489 42 H 11.934173 12.945739 12.796281 11.610259 10.478409 43 H 11.013363 12.183959 12.307613 11.286245 10.016524 44 H 7.009673 8.170454 8.489886 7.733026 6.498175 45 H 5.364719 6.456087 6.741679 6.029254 4.846745 46 H 6.425460 7.411123 7.280413 6.125319 4.893922 47 H 6.780633 7.934279 8.075949 7.110744 5.798493 48 H 7.825717 8.926559 8.915976 7.805394 6.523564 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382241 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533757 5.463846 6.245610 7.016039 7.070975 33 H 3.044585 3.538488 3.906517 3.883800 3.429589 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742937 4.022167 4.969706 5.021672 4.065927 36 H 7.287381 8.326636 9.605388 10.008476 9.166960 37 H 8.326573 9.166310 10.530265 11.147886 10.474744 38 H 10.060638 10.676270 12.062392 12.863785 12.365128 39 H 8.192234 8.270732 9.572521 10.686792 10.632462 40 H 5.931144 6.198631 7.549477 8.541129 8.353970 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746374 3.990328 4.917393 4.969025 4.034859 45 H 3.457243 4.471195 5.688340 6.113746 5.417496 46 H 3.347511 3.694324 4.800473 5.516772 5.290118 47 H 4.007644 4.731061 5.656814 5.990284 5.435591 48 H 2.667869 3.178209 3.938817 4.281181 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376813 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965705 4.924703 0.000000 35 H 2.796605 7.125248 4.720591 3.515374 0.000000 36 H 7.805689 8.861214 8.518280 5.285994 5.201888 37 H 9.093214 8.517719 9.254909 5.684282 6.805411 38 H 11.009695 9.276732 10.904692 7.065823 8.938834 39 H 9.467886 7.465788 9.520455 5.037476 8.088554 40 H 7.143733 6.519519 7.581078 2.783352 5.628336 41 H 3.371838 5.125077 4.127305 3.185704 4.516311 42 H 3.388287 7.774502 4.645814 6.937068 6.028439 43 H 2.134542 7.864281 3.942689 6.556791 4.534055 44 H 2.799568 5.165047 2.694570 3.631036 2.580174 45 H 4.099087 4.604298 3.798738 2.525964 3.094539 46 H 4.288569 7.319572 6.176952 2.624360 3.062927 47 H 4.442121 8.545734 6.759394 3.894338 2.514830 48 H 3.111805 7.776628 5.647041 3.725714 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709162 2.464214 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753622 4.298164 4.959714 2.479222 0.000000 41 H 8.257418 8.866760 10.172357 7.450362 5.536717 42 H 11.070687 12.230971 13.937833 11.672018 9.566253 43 H 9.655699 11.096953 13.091880 11.581540 9.261082 44 H 5.955844 7.009092 8.973045 8.261461 6.070496 45 H 4.829008 5.474468 7.277522 6.601055 4.538318 46 H 5.804415 6.861092 8.438349 6.353452 4.009276 47 H 5.388530 6.968949 8.867588 7.527502 5.132998 48 H 6.710713 8.105494 9.918276 8.070913 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484637 5.966330 4.506565 0.000000 45 H 4.552400 7.169163 6.066638 1.778082 0.000000 46 H 3.522814 6.479797 6.126910 4.755453 4.377550 47 H 4.896052 6.910786 6.020240 4.915514 4.848511 48 H 3.518275 5.183747 4.622188 4.442340 4.752076 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722497 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926152898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000090 0.000038 -0.000038 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3054 1699. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2924 2750. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000085 -0.000002912 -0.000001143 2 9 -0.000001096 -0.000001193 -0.000000315 3 9 0.000000896 0.000002926 0.000001014 4 8 0.000000343 0.000001243 -0.000000022 5 7 -0.000002525 0.000000475 0.000000782 6 7 -0.000002098 0.000001817 0.000001497 7 7 -0.000003122 0.000002194 0.000001813 8 7 0.000000566 -0.000000804 -0.000000735 9 7 0.000001351 0.000001294 0.000000210 10 6 -0.000002270 0.000001973 0.000001307 11 6 -0.000002464 0.000001347 0.000001264 12 6 -0.000001132 0.000000054 0.000000144 13 6 -0.000000060 -0.000000681 0.000000131 14 6 0.000000602 -0.000000850 -0.000000553 15 6 0.000001740 -0.000001070 -0.000001099 16 6 0.000000664 -0.000001422 -0.000000671 17 6 0.000000306 -0.000002792 -0.000001334 18 6 0.000000500 -0.000001487 -0.000000502 19 6 0.000000791 0.000000868 -0.000000323 20 6 0.000000513 -0.000000915 -0.000000716 21 6 0.000000312 -0.000001614 -0.000000567 22 6 0.000000368 -0.000000867 -0.000000575 23 6 0.000001187 0.000000125 -0.000000028 24 6 0.000001301 0.000000768 -0.000000000 25 6 0.000001329 0.000000169 -0.000000179 26 6 0.000000206 0.000000260 0.000000153 27 6 0.000000243 0.000001471 0.000000766 28 6 0.000000762 0.000001877 0.000000314 29 6 0.000000135 0.000001131 0.000000589 30 6 -0.000000589 0.000000142 0.000000285 31 6 -0.000000359 -0.000000219 -0.000000193 32 1 -0.000002801 0.000002894 0.000002047 33 1 -0.000002585 0.000000850 0.000001228 34 1 0.000000410 0.000000418 0.000000181 35 1 0.000000166 -0.000001747 -0.000000701 36 1 -0.000000134 -0.000003281 -0.000001427 37 1 -0.000000301 -0.000002315 -0.000000803 38 1 0.000000013 -0.000001235 -0.000000584 39 1 0.000001823 0.000001582 0.000000113 40 1 0.000001603 0.000000526 -0.000000211 41 1 0.000000878 0.000001999 0.000000601 42 1 0.000000151 0.000001539 0.000000561 43 1 -0.000000794 -0.000000430 0.000000032 44 1 -0.000001869 -0.000000961 0.000000260 45 1 -0.000001488 -0.000000679 0.000000181 46 1 0.000002323 -0.000000181 -0.000000677 47 1 0.000002354 -0.000001646 -0.000001320 48 1 0.000001934 -0.000000640 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000114 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 5.46D-12 DEPred=-9.33D-11 R=-5.85D-02 Trust test=-5.85D-02 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.34163645D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57981 0.42019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 -0.00000 0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 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0.00000 -0.01136 D80 3.11190 -0.00000 -0.00000 0.00000 0.00000 3.11190 D81 -3.13250 -0.00000 -0.00000 -0.00000 -0.00001 -3.13250 D82 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D83 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D84 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D85 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 0.00000 -0.00000 0.00000 -3.11651 D88 0.01586 -0.00000 -0.00000 -0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 -0.00000 -0.00000 0.00000 -0.00000 0.00630 D92 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D93 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D94 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D95 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.911963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947362 6.664810 2 9 0 -2.011677 10.803066 2.889770 3 9 0 2.350250 9.529773 -0.057538 4 8 0 1.107032 8.410684 4.442007 5 7 0 1.134228 11.170547 5.057572 6 7 0 2.182597 10.901238 5.861199 7 7 0 2.702061 12.555219 4.412909 8 7 0 -0.483033 7.355947 6.490643 9 7 0 3.712650 4.225144 12.039505 10 6 0 3.095528 11.755709 5.439672 11 6 0 1.462548 12.152710 4.199077 12 6 0 -0.086745 10.392895 5.137865 13 6 0 -0.045008 9.172789 4.182603 14 6 0 -1.330225 8.307882 4.366044 15 6 0 -1.303499 7.079295 3.446897 16 6 0 -1.463211 7.860772 5.798676 17 6 0 -2.194709 7.255891 8.035750 18 6 0 -0.875989 7.013153 7.769639 19 6 0 2.938072 4.698427 11.320603 20 6 0 0.107488 6.424507 8.696825 21 6 0 -0.142975 6.372151 10.074303 22 6 0 0.779614 5.803987 10.938437 23 6 0 1.975774 5.285887 10.427739 24 6 0 2.242407 5.340305 9.055402 25 6 0 1.310186 5.907557 8.199315 26 6 0 0.060978 9.664508 2.744027 27 6 0 1.175190 9.353313 1.965695 28 6 0 1.265681 9.842700 0.671713 29 6 0 0.286418 10.641200 0.103397 30 6 0 -0.830069 10.957704 0.870898 31 6 0 -0.920389 10.467519 2.162840 32 1 0 4.075874 11.808426 5.891479 33 1 0 0.775086 12.536828 3.457779 34 1 0 0.974042 7.975495 5.303720 35 1 0 -2.195510 8.928136 4.118696 36 1 0 -2.751228 7.051357 8.938295 37 1 0 -1.057061 6.792751 10.479327 38 1 0 0.584423 5.766585 12.004076 39 1 0 3.171403 4.937529 8.667980 40 1 0 1.505827 5.947206 7.134050 41 1 0 1.965560 8.736558 2.373468 42 1 0 0.399753 11.002883 -0.911424 43 1 0 -1.629391 11.578493 0.483756 44 1 0 -0.934968 11.038168 4.903598 45 1 0 -0.171374 10.052843 6.171524 46 1 0 -0.415533 6.478922 3.655497 47 1 0 -2.191332 6.465061 3.611123 48 1 0 -1.283039 7.385929 2.398725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828157 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226024 4.800402 0.000000 5 N 5.455264 3.838115 5.507740 2.827809 0.000000 6 N 5.987401 5.141105 6.077867 3.061667 1.348118 7 N 7.641793 5.254457 5.409435 4.440961 2.188837 8 N 2.555512 5.213988 7.458665 2.799587 4.384107 9 N 9.343841 12.639408 13.279069 9.057039 10.180092 10 C 7.260231 5.787320 5.977420 4.017292 2.082093 11 C 6.584132 3.950451 5.078049 3.766717 1.345158 12 C 4.072516 2.987899 5.803115 2.416295 1.449815 13 C 4.022194 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882770 2.440607 3.840129 15 C 3.723257 3.831237 5.624570 2.928054 5.027437 16 C 1.734138 4.173685 7.184935 2.957888 4.272064 17 C 1.716966 6.252765 9.556595 5.014981 5.939351 18 C 2.539539 6.282225 8.832140 4.118082 5.355390 19 C 8.188734 11.525867 12.375360 8.027992 9.185192 20 C 3.984525 7.575258 9.555707 4.800777 6.068217 21 C 4.696682 8.645379 10.901420 6.118897 7.058573 22 C 6.071701 9.877405 11.715794 7.007543 7.969334 23 C 6.755381 10.156772 11.317767 6.807941 8.011000 24 C 6.293533 9.271138 10.030401 5.656829 7.155587 25 C 4.977565 7.949344 9.076222 4.519323 6.131931 26 C 5.240795 2.369273 3.620454 2.355725 2.961843 27 C 6.417436 3.621024 2.346354 2.650531 3.586603 28 C 7.575735 4.072242 1.343883 4.036206 4.584345 29 C 7.801795 3.615427 2.349590 4.946933 5.053992 30 C 6.868859 2.344345 3.607688 4.795049 4.629471 31 C 5.549002 1.353487 4.062822 3.679077 3.618726 32 H 8.065510 6.861434 6.600063 4.739160 3.123391 33 H 6.732160 3.330857 4.886816 4.254874 2.134255 34 H 4.165829 4.768315 5.749158 0.974487 3.208521 35 H 2.834386 2.249315 6.202163 3.358433 4.122748 36 H 2.452842 7.155900 10.634502 6.078696 6.864729 37 H 4.417748 8.636857 11.407304 6.614396 7.304948 38 H 6.771129 10.732029 12.757831 8.028030 8.818107 39 H 7.120634 9.729161 9.894325 5.846647 7.485697 40 H 4.918512 7.346164 8.078786 3.670812 5.633218 41 H 6.582533 4.511700 2.585917 2.263210 3.717504 42 H 8.834253 4.505995 2.589134 5.989905 6.016351 43 H 7.291722 2.556625 4.508636 5.761144 5.359459 44 H 4.094888 2.295665 6.138468 3.359539 2.079136 45 H 3.531274 3.836595 6.740431 2.705963 2.048108 46 H 4.207395 4.672498 5.544716 2.582346 5.136042 47 H 3.481061 4.401241 6.593747 3.918550 5.940806 48 H 4.619216 3.528295 4.881607 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480053 6.441601 0.000000 9 N 9.224032 11.339154 7.628601 0.000000 10 C 1.319563 1.359513 5.767888 10.032350 0.000000 11 C 2.201658 1.320655 5.660873 11.374602 2.088853 12 C 2.435474 3.602588 3.348150 10.005458 3.474940 13 C 3.281378 4.363515 2.969819 10.016491 4.256132 14 C 4.615290 5.856739 2.477466 10.048947 5.712046 15 C 5.708675 6.852987 3.164504 10.350886 6.722457 16 C 4.747658 6.427105 1.301697 8.885678 6.006789 17 C 6.097380 8.073798 2.308074 7.753217 7.414485 18 C 5.302292 7.401660 1.381215 6.860056 6.610108 19 C 8.297633 10.464279 6.488058 1.157923 9.187784 20 C 5.691044 7.916399 2.466482 5.385898 6.925254 21 C 6.608417 8.853019 3.731771 4.830890 7.807074 22 C 7.329985 9.584229 4.877061 3.508247 8.427506 23 C 7.240735 9.463026 5.082480 2.596094 8.245802 24 C 6.413306 8.591799 4.250743 3.508571 7.413415 25 C 5.582540 7.775963 2.869326 4.832122 6.708499 26 C 3.968316 4.256372 4.434245 11.372216 4.565974 27 C 4.311136 4.309570 5.216735 11.585269 4.639798 28 C 5.375128 4.839163 6.565202 12.913996 5.453566 29 C 6.067569 5.298178 7.223700 13.977679 6.132622 30 C 5.829446 5.251079 6.683907 13.809469 6.076250 31 C 4.847112 4.747994 5.348181 12.569042 5.340848 32 H 2.099620 2.152030 6.400562 9.769151 1.080735 33 H 3.229964 2.150778 6.133731 12.302821 3.150000 34 H 3.214244 4.975285 1.978811 8.181437 4.336957 35 H 5.108549 6.101516 3.321218 10.943660 6.142900 36 H 6.973717 8.972735 3.350893 7.706277 8.279845 37 H 6.978693 9.172702 4.068943 5.637101 8.202016 38 H 8.164176 10.401719 5.836393 3.487564 9.233994 39 H 6.664953 8.738142 4.893306 3.488211 7.544224 40 H 5.159516 7.245787 2.520731 5.647925 6.255939 41 H 4.110622 4.391347 4.985261 10.809137 4.449012 42 H 7.004090 6.004905 8.298798 14.987982 6.940488 43 H 6.626222 5.929057 7.431469 14.701853 6.849625 44 H 3.264194 3.971171 4.035060 10.905908 4.128818 45 H 2.521360 4.196575 2.733536 9.136790 3.756063 46 H 5.583215 6.871278 2.968465 9.613168 6.584475 47 H 6.623728 7.853546 3.464621 10.531470 7.699704 48 H 6.029657 6.830778 4.169497 11.308940 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956853 2.518805 1.506661 2.483360 17 C 7.216261 4.762567 4.810660 3.914174 4.677928 18 C 6.680772 4.355663 4.268651 3.669757 4.344333 19 C 10.414396 8.933238 8.936987 8.922580 9.254983 20 C 7.407984 5.334044 5.287202 4.936576 5.475524 21 C 8.397074 6.366943 6.524209 6.143358 6.765307 22 C 9.283945 7.446830 7.594084 7.342837 7.879653 23 C 9.285090 7.636641 7.628453 7.536991 7.918465 24 C 8.402435 6.804462 6.607902 6.600021 6.859508 25 C 7.418022 5.607330 5.350913 5.237108 5.548855 26 C 3.205108 2.506558 1.523983 2.531169 3.006518 27 C 3.592658 3.568736 2.536958 3.623769 3.675461 28 C 4.221042 4.698754 3.806972 4.768906 4.683881 29 C 4.521343 5.054382 4.348103 5.121334 5.137509 30 C 4.214369 4.367900 3.843128 4.414494 4.679953 31 C 3.558725 3.090519 2.553833 3.112250 3.643574 32 H 3.132447 4.460835 5.181554 6.618660 7.568243 33 H 1.081515 2.856902 3.537610 4.810537 5.839974 34 H 4.348332 2.645108 1.931030 2.509853 3.072158 35 H 4.877061 2.762448 2.165317 1.092984 2.159909 36 H 8.138789 5.719144 5.868620 4.950110 5.679097 37 H 8.632446 6.514120 6.807170 6.304163 7.042578 38 H 10.122830 8.306507 8.554171 8.274273 8.860743 39 H 8.657374 7.268993 6.957107 7.080296 7.202196 40 H 6.864708 5.126909 4.639021 4.612791 4.771691 41 H 3.905888 3.820642 2.739645 3.875090 3.819099 42 H 5.344984 6.099399 5.431038 6.173129 6.106601 43 H 4.867589 5.044416 4.688193 5.085131 5.397147 44 H 2.736172 1.091211 2.188950 2.810632 4.234438 45 H 3.312052 1.091443 2.178593 2.765426 4.188948 46 H 6.001211 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788067 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400441 26 C 3.861023 6.236336 5.758851 10.319753 6.777579 27 C 4.886776 7.252652 6.585548 10.596699 7.417951 28 C 6.136826 8.537852 7.935593 11.944007 8.799311 29 C 6.574814 8.974326 8.560676 12.968174 9.573898 30 C 5.854473 8.179288 7.946963 12.750442 9.092525 31 C 4.506561 6.813921 6.585652 11.490639 7.752125 32 H 6.802503 8.040129 7.144444 9.017875 7.252905 33 H 5.688170 7.593800 7.199248 11.311192 8.077980 34 H 2.489647 4.245327 3.229470 7.127376 3.830097 35 H 2.120816 4.259074 4.328704 9.803651 5.703614 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734924 2.724660 4.588577 2.160808 38 H 6.861881 5.068453 4.649429 2.673531 3.405619 39 H 6.185297 5.879599 4.636445 2.673579 3.405806 40 H 3.776260 4.027367 2.685752 4.597609 2.150682 41 H 4.924990 7.180644 6.337444 9.864255 6.984473 42 H 7.639957 10.041071 9.638792 13.993274 10.647318 43 H 6.488255 8.719925 8.630993 13.624768 9.850626 44 H 3.343060 5.069806 4.941499 9.816859 6.063098 45 H 2.571582 3.923285 3.505734 8.053040 4.429417 46 H 2.756874 4.791218 4.174157 8.553987 5.068678 47 H 2.695100 4.494747 4.395883 9.426976 5.581271 48 H 3.437675 5.711752 5.399201 10.229388 6.521040 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086716 9.048657 7.955552 6.740577 27 C 8.739245 9.657343 9.422902 8.216272 7.123867 28 C 10.121152 11.043236 10.791145 9.566179 8.494241 29 C 10.854867 11.876024 11.752674 10.586017 9.433948 30 C 10.305438 11.423975 11.461914 10.391408 9.153708 31 C 8.942464 10.082144 10.175737 9.154179 7.887189 32 H 8.052813 8.508254 8.217761 7.430248 6.913421 33 H 9.089801 10.064363 10.129075 9.234520 8.167971 34 H 5.155280 6.041795 5.873077 4.756900 3.574051 35 H 6.798177 8.069729 8.394618 7.545773 6.169705 36 H 2.924862 4.245391 5.261167 5.279943 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130451 8.762335 7.500628 6.509475 42 H 11.934171 12.945733 12.796269 11.610244 10.478397 43 H 11.013357 12.183947 12.307596 11.286227 10.016511 44 H 7.009648 8.170417 8.489835 7.732970 6.498126 45 H 5.364699 6.456052 6.741624 6.029188 4.846686 46 H 6.425478 7.411149 7.280450 6.125362 4.893961 47 H 6.780642 7.934297 8.075982 7.110787 5.798530 48 H 7.825727 8.926576 8.916003 7.805427 6.523592 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533735 5.463820 6.245576 7.016002 7.070943 33 H 3.044604 3.538526 3.906555 3.883823 3.429592 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065928 36 H 7.287387 8.326638 9.605390 10.008480 9.166967 37 H 8.326576 9.166316 10.530271 11.147888 10.474744 38 H 10.060631 10.676269 12.062391 12.863780 12.365118 39 H 8.192210 8.270710 9.572501 10.686772 10.632440 40 H 5.931123 6.198611 7.549460 8.541113 8.353955 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969034 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347506 3.694314 4.800463 5.516766 5.290115 47 H 4.007645 4.731057 5.656811 5.990286 5.435597 48 H 2.667871 3.178208 3.938815 4.281181 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376788 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965700 4.924717 0.000000 35 H 2.796606 7.125243 4.720584 3.515375 0.000000 36 H 7.805698 8.861270 8.518294 5.286000 5.201889 37 H 9.093215 8.517768 9.254908 5.684292 6.805406 38 H 11.009685 9.276740 10.904666 7.065823 8.938828 39 H 9.467862 7.465672 9.520393 5.037449 8.088553 40 H 7.143716 6.519435 7.581034 2.783319 5.628338 41 H 3.371838 5.125056 4.127350 3.185703 4.516307 42 H 3.388287 7.774461 4.645836 6.937067 6.028439 43 H 2.134542 7.864247 3.942680 6.556791 4.534057 44 H 2.799573 5.165050 2.694561 3.631030 2.580169 45 H 4.099089 4.604304 3.798734 2.525953 3.094543 46 H 4.288567 7.319561 6.176965 2.624365 3.062927 47 H 4.442127 8.545727 6.759402 3.894341 2.514833 48 H 3.111808 7.776616 5.647056 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866768 10.172359 7.450340 5.536694 42 H 11.070691 12.230974 13.937828 11.671999 9.566239 43 H 9.655708 11.096951 13.091869 11.581518 9.261069 44 H 5.955857 7.009081 8.973010 8.261396 6.070444 45 H 4.829036 5.474469 7.277493 6.600977 4.538251 46 H 5.804404 6.861101 8.438371 6.353503 4.009324 47 H 5.388505 6.968944 8.867601 7.527556 5.133047 48 H 6.710700 8.105496 9.918289 8.070953 5.680757 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066640 1.778082 0.000000 46 H 3.522801 6.479791 6.126910 4.755449 4.377548 47 H 4.896044 6.910788 6.020249 4.915512 4.848512 48 H 3.518272 5.183747 4.622192 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935727047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000034 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3590 3345. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000035 -0.000002893 -0.000001226 2 9 -0.000001008 -0.000001324 -0.000000296 3 9 0.000001057 0.000002903 0.000000905 4 8 0.000000486 0.000000855 0.000000198 5 7 -0.000002113 0.000000819 0.000000966 6 7 -0.000002065 0.000001416 0.000001152 7 7 -0.000002909 0.000002307 0.000001815 8 7 0.000000581 -0.000000900 -0.000000466 9 7 0.000001265 0.000001207 0.000000137 10 6 -0.000002583 0.000002175 0.000001636 11 6 -0.000002572 0.000000985 0.000001090 12 6 -0.000001400 -0.000000193 0.000000313 13 6 -0.000000083 0.000000025 0.000000099 14 6 0.000000574 -0.000001077 -0.000000635 15 6 0.000001791 -0.000000924 -0.000000898 16 6 0.000000367 -0.000001657 -0.000000806 17 6 0.000000252 -0.000002656 -0.000001158 18 6 0.000000423 -0.000001570 -0.000000681 19 6 0.000001266 0.000000734 0.000000111 20 6 0.000000616 -0.000000891 -0.000000619 21 6 0.000000191 -0.000001442 -0.000000683 22 6 0.000000243 -0.000000831 -0.000000422 23 6 0.000000933 0.000000207 -0.000000211 24 6 0.000001358 0.000000733 -0.000000241 25 6 0.000001206 0.000000172 -0.000000267 26 6 0.000000026 0.000000412 0.000000124 27 6 0.000000524 0.000001478 0.000000481 28 6 0.000000489 0.000001899 0.000000604 29 6 0.000000097 0.000001171 0.000000469 30 6 -0.000000411 0.000000095 0.000000179 31 6 -0.000000492 -0.000000215 -0.000000016 32 1 -0.000002814 0.000002961 0.000002035 33 1 -0.000002582 0.000000837 0.000001048 34 1 0.000000512 0.000000563 0.000000083 35 1 0.000000119 -0.000001731 -0.000000746 36 1 0.000000019 -0.000003290 -0.000001388 37 1 -0.000000258 -0.000002285 -0.000000855 38 1 0.000000052 -0.000001293 -0.000000530 39 1 0.000001858 0.000001538 0.000000133 40 1 0.000001548 0.000000543 -0.000000173 41 1 0.000000869 0.000002043 0.000000613 42 1 0.000000127 0.000001511 0.000000603 43 1 -0.000000822 -0.000000465 0.000000044 44 1 -0.000001831 -0.000000954 0.000000175 45 1 -0.000001496 -0.000000571 0.000000156 46 1 0.000002287 -0.000000185 -0.000000717 47 1 0.000002313 -0.000001624 -0.000001325 48 1 0.000001958 -0.000000619 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000040 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.64D-11 DEPred=-4.91D-11 R= 5.37D-01 Trust test= 5.37D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-3.17191017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 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 0.000177 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.235070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947404 6.664825 2 9 0 -2.011687 10.803046 2.889753 3 9 0 2.350267 9.529784 -0.057528 4 8 0 1.107040 8.410705 4.442018 5 7 0 1.134209 11.170568 5.057569 6 7 0 2.182573 10.901276 5.861208 7 7 0 2.702037 12.555244 4.412905 8 7 0 -0.483028 7.355941 6.490643 9 7 0 3.712632 4.225077 12.039487 10 6 0 3.095501 11.755748 5.439681 11 6 0 1.462530 12.152722 4.199065 12 6 0 -0.086758 10.392907 5.137860 13 6 0 -0.045007 9.172797 4.182605 14 6 0 -1.330216 8.307878 4.366045 15 6 0 -1.303474 7.079286 3.446907 16 6 0 -1.463203 7.860777 5.798680 17 6 0 -2.194694 7.255931 8.035766 18 6 0 -0.875981 7.013165 7.769645 19 6 0 2.938060 4.698376 11.320591 20 6 0 0.107492 6.424505 8.696827 21 6 0 -0.142954 6.372177 10.074310 22 6 0 0.779630 5.803998 10.938438 23 6 0 1.975767 5.285853 10.427732 24 6 0 2.242383 5.340245 9.055390 25 6 0 1.310168 5.907512 8.199308 26 6 0 0.060981 9.664509 2.744026 27 6 0 1.175199 9.353322 1.965701 28 6 0 1.265691 9.842702 0.671717 29 6 0 0.286422 10.641188 0.103392 30 6 0 -0.830072 10.957685 0.870886 31 6 0 -0.920393 10.467506 2.162830 32 1 0 4.075842 11.808478 5.891496 33 1 0 0.775072 12.536826 3.457755 34 1 0 0.974048 7.975511 5.303727 35 1 0 -2.195506 8.928122 4.118690 36 1 0 -2.751208 7.051414 8.938317 37 1 0 -1.057022 6.792812 10.479340 38 1 0 0.584452 5.766616 12.004081 39 1 0 3.171362 4.937435 8.667962 40 1 0 1.505794 5.947141 7.134040 41 1 0 1.965575 8.736578 2.373481 42 1 0 0.399757 11.002867 -0.911431 43 1 0 -1.629400 11.578463 0.483737 44 1 0 -0.934986 11.038172 4.903585 45 1 0 -0.171391 10.052861 6.171520 46 1 0 -0.415504 6.478921 3.655515 47 1 0 -2.191303 6.465044 3.611132 48 1 0 -1.283011 7.385913 2.398732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828140 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660591 4.226025 4.800402 0.000000 5 N 5.455230 3.838119 5.507739 2.827806 0.000000 6 N 5.987364 5.141110 6.077874 3.061669 1.348118 7 N 7.641759 5.254464 5.409429 4.440954 2.188837 8 N 2.555513 5.213995 7.458666 2.799591 4.384123 9 N 9.343841 12.639428 13.279071 9.057049 10.180142 10 C 7.260195 5.787326 5.977424 4.017291 2.082093 11 C 6.584100 3.950457 5.078037 3.766708 1.345158 12 C 4.072484 2.987901 5.803114 2.416295 1.449815 13 C 4.022182 2.863042 4.882981 1.405451 2.479355 14 C 2.842615 2.978204 5.882772 2.440607 3.840129 15 C 3.723278 3.831237 5.624574 2.928054 5.027437 16 C 1.734138 4.173684 7.184936 2.957889 4.272061 17 C 1.716966 6.252756 9.556593 5.014975 5.939329 18 C 2.539539 6.282226 8.832139 4.118082 5.355391 19 C 8.188734 11.525885 12.375362 8.028000 9.185238 20 C 3.984525 7.575265 9.555706 4.800780 6.068233 21 C 4.696683 8.645381 10.901411 6.118888 7.058568 22 C 6.071702 9.877412 11.715787 7.007539 7.969343 23 C 6.755380 10.156787 11.317768 6.807948 8.011038 24 C 6.293532 9.271158 10.030411 5.656848 7.155647 25 C 4.977563 7.949361 9.076233 4.519343 6.131985 26 C 5.240786 2.369273 3.620454 2.355725 2.961843 27 C 6.417432 3.621024 2.346354 2.650532 3.586602 28 C 7.575731 4.072242 1.343883 4.036206 4.584345 29 C 7.801789 3.615427 2.349590 4.946933 5.053995 30 C 6.868849 2.344345 3.607687 4.795049 4.629474 31 C 5.548991 1.353487 4.062822 3.679078 3.618729 32 H 8.065472 6.861441 6.600072 4.739160 3.123391 33 H 6.732132 3.330863 4.886794 4.254863 2.134256 34 H 4.165821 4.768316 5.749156 0.974487 3.208525 35 H 2.834383 2.249314 6.202164 3.358433 4.122749 36 H 2.452842 7.155889 10.634500 6.078689 6.864699 37 H 4.417751 8.636850 11.407288 6.614378 7.304919 38 H 6.771131 10.732033 12.757819 8.028020 8.818104 39 H 7.120632 9.729187 9.894344 5.846677 7.485778 40 H 4.918508 7.346187 8.078806 3.670849 5.633294 41 H 6.582531 4.511701 2.585917 2.263210 3.717501 42 H 8.834248 4.505995 2.589134 5.989906 6.016353 43 H 7.291711 2.556625 4.508636 5.761144 5.359464 44 H 4.094854 2.295667 6.138466 3.359539 2.079136 45 H 3.531235 3.836595 6.740431 2.705965 2.048108 46 H 4.207415 4.672499 5.544722 2.582347 5.136041 47 H 3.481094 4.401239 6.593751 3.918550 5.940805 48 H 4.619235 3.528295 4.881609 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480068 6.441614 0.000000 9 N 9.224091 11.339213 7.628600 0.000000 10 C 1.319563 1.359513 5.767902 10.032413 0.000000 11 C 2.201658 1.320655 5.660886 11.374653 2.088853 12 C 2.435474 3.602588 3.348166 10.005496 3.474939 13 C 3.281380 4.363512 2.969826 10.016506 4.256132 14 C 4.615291 5.856738 2.477464 10.048945 5.712046 15 C 5.708676 6.852984 3.164490 10.350858 6.722457 16 C 4.747654 6.427101 1.301697 8.885677 6.006785 17 C 6.097352 8.073773 2.308074 7.753216 7.414457 18 C 5.302290 7.401659 1.381215 6.860055 6.610105 19 C 8.297686 10.464331 6.488057 1.157923 9.187840 20 C 5.691060 7.916414 2.466482 5.385898 6.925269 21 C 6.608406 8.853011 3.731770 4.830891 7.807062 22 C 7.329990 9.584235 4.877060 3.508248 8.427510 23 C 7.240778 9.463068 5.082480 2.596094 8.245847 24 C 6.413379 8.591866 4.250743 3.508571 7.413491 25 C 5.582605 7.776020 2.869326 4.832122 6.708563 26 C 3.968321 4.256370 4.434250 11.372228 4.565977 27 C 4.311141 4.309565 5.216737 11.585277 4.639800 28 C 5.375135 4.839160 6.565204 12.914002 5.453571 29 C 6.067576 5.298180 7.223703 13.977689 6.132630 30 C 5.829453 5.251085 6.683911 13.809483 6.076258 31 C 4.847118 4.747998 5.348186 12.569057 5.340854 32 H 2.099620 2.152030 6.400575 9.769222 1.080735 33 H 3.229965 2.150778 6.133743 12.302868 3.150000 34 H 3.214252 4.975286 1.978815 8.181446 4.336962 35 H 5.108550 6.101517 3.321219 10.943663 6.142902 36 H 6.973681 8.972703 3.350893 7.706275 8.279808 37 H 6.978652 9.172665 4.068941 5.637102 8.201972 38 H 8.164166 10.401711 5.836391 3.487565 9.233982 39 H 6.665056 8.738238 4.893307 3.488211 7.544332 40 H 5.159611 7.245868 2.520732 5.647925 6.256032 41 H 4.110626 4.391337 4.985262 10.809141 4.449012 42 H 7.004098 6.004908 8.298800 14.987991 6.940496 43 H 6.626229 5.929065 7.431472 14.701869 6.849634 44 H 3.264193 3.971173 4.035077 10.905949 4.128818 45 H 2.521358 4.196575 2.733557 9.136834 3.756061 46 H 5.583216 6.871274 2.968447 9.613132 6.584474 47 H 6.623729 7.853544 3.464605 10.531433 7.699703 48 H 6.029659 6.830776 4.169485 11.308912 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550137 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827201 3.914053 2.551035 1.534591 0.000000 16 C 5.435023 2.956851 2.518804 1.506661 2.483360 17 C 7.216240 4.762548 4.810652 3.914175 4.677937 18 C 6.680772 4.355665 4.268651 3.669756 4.344328 19 C 10.414442 8.933273 8.937000 8.922578 9.254957 20 C 7.407999 5.334060 5.287207 4.936575 5.475511 21 C 8.397070 6.366943 6.524205 6.143355 6.765299 22 C 9.283954 7.446840 7.594084 7.342835 7.879640 23 C 9.285127 7.636671 7.628464 7.536989 7.918443 24 C 8.402494 6.804508 6.607922 6.600020 6.859478 25 C 7.418073 5.607373 5.350933 5.237107 5.548828 26 C 3.205103 2.506558 1.523983 2.531170 3.006519 27 C 3.592647 3.568735 2.536958 3.623770 3.675464 28 C 4.221033 4.698753 3.806972 4.768908 4.683883 29 C 4.521339 5.054382 4.348103 5.121335 5.137511 30 C 4.214370 4.367901 3.843128 4.414494 4.679954 31 C 3.558725 3.090520 2.553833 3.112250 3.643575 32 H 3.132448 4.460835 5.181556 6.618661 7.568244 33 H 1.081515 2.856903 3.537602 4.810533 5.839967 34 H 4.348331 2.645114 1.931031 2.509851 3.072150 35 H 4.877062 2.762449 2.165317 1.092984 2.159909 36 H 8.138762 5.719121 5.868610 4.950110 5.679110 37 H 8.632417 6.514100 6.807156 6.304160 7.042579 38 H 10.122828 8.306508 8.554167 8.274271 8.860733 39 H 8.657454 7.269054 6.957136 7.080295 7.202159 40 H 6.864778 5.126968 4.639052 4.612790 4.771655 41 H 3.905874 3.820640 2.739645 3.875091 3.819102 42 H 5.344981 6.099399 5.431038 6.173129 6.106603 43 H 4.867593 5.044418 4.688193 5.085130 5.397147 44 H 2.736175 1.091211 2.188949 2.810633 4.234439 45 H 3.312053 1.091443 2.178594 2.765426 4.188947 46 H 6.001206 4.198179 2.769848 2.164863 1.091992 47 H 6.785708 4.710426 3.502155 2.169655 1.092017 48 H 5.788062 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263977 1.438171 2.789805 24 C 5.539910 4.939346 3.765102 2.455015 2.421146 25 C 4.155700 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236331 5.758851 10.319764 6.777583 27 C 4.886777 7.252649 6.585548 10.596705 7.417953 28 C 6.136827 8.537849 7.935593 11.944013 8.799312 29 C 6.574814 8.974322 8.560676 12.968183 9.573900 30 C 5.854472 8.179283 7.946963 12.750455 9.092529 31 C 4.506560 6.813914 6.585652 11.490653 7.752130 32 H 6.802498 8.040099 7.144440 9.017936 7.252920 33 H 5.688167 7.593783 7.199250 11.311234 8.077995 34 H 2.489646 4.245321 3.229469 7.127384 3.830100 35 H 2.120816 4.259073 4.328704 9.803654 5.703616 36 H 3.488746 1.079877 2.209917 6.601499 2.936579 37 H 4.818102 2.734928 2.724660 4.588577 2.160808 38 H 6.861880 5.068455 4.649430 2.673531 3.405619 39 H 6.185297 5.879596 4.636444 2.673578 3.405806 40 H 3.776259 4.027363 2.685751 4.597609 2.150682 41 H 4.924991 7.180642 6.337443 9.864258 6.984473 42 H 7.639957 10.041067 9.638792 13.993282 10.647321 43 H 6.488253 8.719918 8.630993 13.624782 9.850630 44 H 3.343059 5.069789 4.941504 9.816897 6.063115 45 H 2.571579 3.923261 3.505738 8.053082 4.429437 46 H 2.756874 4.791227 4.174150 8.553953 5.068660 47 H 2.695101 4.494764 4.395878 9.426942 5.581254 48 H 3.437675 5.711760 5.399196 10.229362 6.521028 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038289 9.086715 9.048666 7.955569 6.740593 27 C 8.739238 9.657339 9.422907 8.216286 7.123881 28 C 10.121145 11.043232 10.791150 9.566192 8.494253 29 C 10.854862 11.876022 11.752680 10.586031 9.433960 30 C 10.305436 11.423976 11.461924 10.391425 9.153723 31 C 8.942463 10.082147 10.175749 9.154197 7.887205 32 H 8.052797 8.508256 8.217809 7.430332 6.913490 33 H 9.089800 10.064374 10.129109 9.234571 8.168014 34 H 5.155272 6.041791 5.873084 4.756918 3.574071 35 H 6.798179 8.069731 8.394620 7.545775 6.169706 36 H 2.924865 4.245392 5.261165 5.279939 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327007 9.130443 8.762338 7.500640 6.509488 42 H 11.934166 12.945731 12.796275 11.610257 10.478409 43 H 11.013356 12.183951 12.307607 11.286244 10.016525 44 H 7.009652 8.170431 8.489867 7.733015 6.498167 45 H 5.364700 6.456066 6.741660 6.029242 4.846736 46 H 6.425465 7.411129 7.280419 6.125324 4.893926 47 H 6.780636 7.934283 8.075952 7.110744 5.798491 48 H 7.825719 8.926563 8.915981 7.805399 6.523567 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533741 5.463826 6.245585 7.016012 7.070953 33 H 3.044593 3.538507 3.906536 3.883809 3.429587 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021671 4.065927 36 H 7.287380 8.326634 9.605386 10.008475 9.166960 37 H 8.326563 9.166301 10.530256 11.147876 10.474734 38 H 10.060627 10.676259 12.062382 12.863774 12.365116 39 H 8.192235 8.270733 9.572522 10.686793 10.632463 40 H 5.931149 6.198636 7.549481 8.541134 8.353976 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917401 4.969033 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417499 46 H 3.347509 3.694318 4.800468 5.516770 5.290118 47 H 4.007646 4.731060 5.656814 5.990287 5.435597 48 H 2.667872 3.178209 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376796 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965706 4.924714 0.000000 35 H 2.796606 7.125244 4.720584 3.515374 0.000000 36 H 7.805690 8.861230 8.518272 5.285994 5.201888 37 H 9.093205 8.517717 9.254886 5.684275 6.805407 38 H 11.009684 9.276723 10.904667 7.065815 8.938830 39 H 9.467887 7.465794 9.520463 5.037476 8.088556 40 H 7.143739 6.519535 7.581094 2.783358 5.628340 41 H 3.371838 5.125059 4.127328 3.185701 4.516308 42 H 3.388287 7.774473 4.645824 6.937066 6.028438 43 H 2.134542 7.864258 3.942680 6.556791 4.534056 44 H 2.799573 5.165050 2.694566 3.631035 2.580171 45 H 4.099089 4.604302 3.798736 2.525961 3.094542 46 H 4.288569 7.319561 6.176957 2.624355 3.062927 47 H 4.442127 8.545727 6.759397 3.894334 2.514833 48 H 3.111809 7.776619 5.647048 3.725713 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304755 0.000000 38 H 4.709166 2.464214 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866751 10.172347 7.450362 5.536721 42 H 11.070686 12.230962 13.937822 11.672019 9.566258 43 H 9.655700 11.096943 13.091869 11.581541 9.261088 44 H 5.955834 7.009067 8.973017 8.261454 6.070497 45 H 4.829006 5.474447 7.277496 6.601045 4.538318 46 H 5.804417 6.861097 8.438356 6.353457 4.009278 47 H 5.388527 6.968953 8.867594 7.527503 5.132994 48 H 6.710712 8.105495 9.918279 8.070918 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966338 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522806 6.479794 6.126911 4.755450 4.377547 47 H 4.896047 6.910789 6.020248 4.915512 4.848511 48 H 3.518273 5.183749 4.622193 4.442342 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931722513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000019 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 756. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000044 -0.000002978 -0.000001210 2 9 -0.000000951 -0.000001295 -0.000000268 3 9 0.000001018 0.000002907 0.000000924 4 8 0.000000436 0.000000990 0.000000122 5 7 -0.000002009 0.000000710 0.000000787 6 7 -0.000002068 0.000001408 0.000001255 7 7 -0.000002998 0.000002007 0.000001726 8 7 0.000000435 -0.000000759 -0.000000692 9 7 0.000001304 0.000001296 0.000000172 10 6 -0.000002587 0.000002353 0.000001551 11 6 -0.000002453 0.000001410 0.000001357 12 6 -0.000001382 -0.000000249 0.000000266 13 6 -0.000000242 -0.000000329 -0.000000069 14 6 0.000000539 -0.000000984 -0.000000567 15 6 0.000001818 -0.000000832 -0.000000897 16 6 0.000000815 -0.000001593 -0.000000666 17 6 0.000000120 -0.000002700 -0.000001166 18 6 0.000000544 -0.000001493 -0.000000771 19 6 0.000000932 0.000000825 -0.000000178 20 6 0.000000619 -0.000000935 -0.000000607 21 6 0.000000205 -0.000001528 -0.000000608 22 6 0.000000461 -0.000000928 -0.000000546 23 6 0.000001112 0.000000137 -0.000000176 24 6 0.000001382 0.000000716 0.000000163 25 6 0.000001209 0.000000223 -0.000000258 26 6 0.000000009 0.000000364 0.000000194 27 6 0.000000444 0.000001470 0.000000553 28 6 0.000000618 0.000001842 0.000000564 29 6 0.000000121 0.000001189 0.000000449 30 6 -0.000000500 0.000000126 0.000000254 31 6 -0.000000514 -0.000000239 -0.000000011 32 1 -0.000002833 0.000002909 0.000002000 33 1 -0.000002601 0.000000829 0.000001116 34 1 0.000000443 0.000000496 0.000000182 35 1 0.000000165 -0.000001731 -0.000000755 36 1 -0.000000057 -0.000003299 -0.000001394 37 1 -0.000000296 -0.000002327 -0.000000853 38 1 0.000000018 -0.000001290 -0.000000557 39 1 0.000001812 0.000001607 0.000000119 40 1 0.000001559 0.000000561 -0.000000211 41 1 0.000000874 0.000002016 0.000000584 42 1 0.000000133 0.000001531 0.000000578 43 1 -0.000000786 -0.000000442 0.000000036 44 1 -0.000001917 -0.000000875 0.000000147 45 1 -0.000001463 -0.000000619 0.000000215 46 1 0.000002305 -0.000000217 -0.000000709 47 1 0.000002305 -0.000001653 -0.000001331 48 1 0.000001947 -0.000000626 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000070 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.09D-11 DEPred=-1.24D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.24346370D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-5.228958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.947315 6.664791 2 9 0 -2.011664 10.803091 2.889789 3 9 0 2.350235 9.529765 -0.057546 4 8 0 1.107024 8.410660 4.441995 5 7 0 1.134246 11.170524 5.057576 6 7 0 2.182627 10.901194 5.861182 7 7 0 2.702080 12.555193 4.412909 8 7 0 -0.483038 7.355949 6.490641 9 7 0 3.712671 4.225223 12.039527 10 6 0 3.095558 11.755663 5.439653 11 6 0 1.462561 12.152697 4.199092 12 6 0 -0.086730 10.392879 5.137874 13 6 0 -0.045010 9.172779 4.182602 14 6 0 -1.330234 8.307884 4.366041 15 6 0 -1.303527 7.079305 3.446884 16 6 0 -1.463220 7.860762 5.798671 17 6 0 -2.194727 7.255845 8.035732 18 6 0 -0.876000 7.013136 7.769631 19 6 0 2.938087 4.698487 11.320619 20 6 0 0.107482 6.424506 8.696821 21 6 0 -0.142997 6.372126 10.074296 22 6 0 0.779599 5.803983 10.938436 23 6 0 1.975782 5.285925 10.427748 24 6 0 2.242430 5.340366 9.055415 25 6 0 1.310203 5.907598 8.199323 26 6 0 0.060976 9.664507 2.744029 27 6 0 1.175180 9.353304 1.965690 28 6 0 1.265672 9.842700 0.671712 29 6 0 0.286418 10.641217 0.103406 30 6 0 -0.830062 10.957729 0.870914 31 6 0 -0.920384 10.467535 2.162852 32 1 0 4.075912 11.808365 5.891444 33 1 0 0.775089 12.536834 3.457811 34 1 0 0.974035 7.975475 5.303710 35 1 0 -2.195514 8.928150 4.118703 36 1 0 -2.751251 7.051293 8.938269 37 1 0 -1.057102 6.792694 10.479313 38 1 0 0.584394 5.766564 12.004072 39 1 0 3.171444 4.937623 8.668001 40 1 0 1.505858 5.947264 7.134060 41 1 0 1.965545 8.736536 2.373455 42 1 0 0.399753 11.002907 -0.911412 43 1 0 -1.629378 11.578532 0.483780 44 1 0 -0.934951 11.038159 4.903619 45 1 0 -0.171353 10.052818 6.171531 46 1 0 -0.415564 6.478922 3.655472 47 1 0 -2.191364 6.465077 3.611111 48 1 0 -1.283072 7.385947 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828177 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660607 4.226025 4.800400 0.000000 5 N 5.455300 3.838107 5.507739 2.827813 0.000000 6 N 5.987444 5.141097 6.077849 3.061661 1.348118 7 N 7.641829 5.254441 5.409435 4.440969 2.188837 8 N 2.555512 5.213982 7.458664 2.799582 4.384092 9 N 9.343842 12.639385 13.279065 9.057028 10.180035 10 C 7.260273 5.787306 5.977401 4.017291 2.082093 11 C 6.584164 3.950437 5.078061 3.766729 1.345158 12 C 4.072548 2.987898 5.803116 2.416296 1.449815 13 C 4.022208 2.863043 4.882980 1.405451 2.479357 14 C 2.842612 2.978208 5.882769 2.440606 3.840129 15 C 3.723235 3.831239 5.624568 2.928055 5.027438 16 C 1.734138 4.173689 7.184934 2.957889 4.272069 17 C 1.716966 6.252774 9.556596 5.014987 5.939376 18 C 2.539539 6.282225 8.832141 4.118084 5.355390 19 C 8.188735 11.525846 12.375357 8.027981 9.185141 20 C 3.984525 7.575250 9.555706 4.800775 6.068199 21 C 4.696680 8.645375 10.901427 6.118904 7.058573 22 C 6.071700 9.877395 11.715800 7.007546 7.969319 23 C 6.755382 10.156755 11.317764 6.807933 8.010957 24 C 6.293536 9.271118 10.030391 5.656809 7.155524 25 C 4.977567 7.949327 9.076213 4.519304 6.131877 26 C 5.240805 2.369274 3.620454 2.355725 2.961840 27 C 6.417441 3.621024 2.346354 2.650530 3.586603 28 C 7.575740 4.072242 1.343883 4.036204 4.584343 29 C 7.801802 3.615427 2.349590 4.946932 5.053987 30 C 6.868870 2.344345 3.607688 4.795048 4.629463 31 C 5.549016 1.353488 4.062822 3.679077 3.618719 32 H 8.065554 6.861421 6.600035 4.739155 3.123391 33 H 6.732185 3.330842 4.886848 4.254892 2.134255 34 H 4.165838 4.768315 5.749158 0.974487 3.208518 35 H 2.834389 2.249318 6.202163 3.358432 4.122745 36 H 2.452840 7.155913 10.634504 6.078704 6.864760 37 H 4.417746 8.636860 11.407318 6.614413 7.304973 38 H 6.771127 10.732021 12.757841 8.028038 8.818102 39 H 7.120637 9.729135 9.894308 5.846618 7.485613 40 H 4.918517 7.346145 8.078768 3.670777 5.633145 41 H 6.582536 4.511701 2.585917 2.263208 3.717507 42 H 8.834260 4.505995 2.589134 5.989904 6.016344 43 H 7.291735 2.556625 4.508636 5.761144 5.359450 44 H 4.094917 2.295665 6.138474 3.359540 2.079135 45 H 3.531315 3.836598 6.740429 2.705961 2.048109 46 H 4.207376 4.672498 5.544709 2.582345 5.136043 47 H 3.481025 4.401246 6.593745 3.918549 5.940806 48 H 4.619196 3.528296 4.881607 3.307204 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480039 6.441590 0.000000 9 N 9.223967 11.339091 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032282 0.000000 11 C 2.201658 1.320655 5.660861 11.374544 2.088853 12 C 2.435475 3.602588 3.348130 10.005410 3.474940 13 C 3.281374 4.363516 2.969811 10.016473 4.256129 14 C 4.615289 5.856739 2.477467 10.048950 5.712045 15 C 5.708672 6.852988 3.164520 10.350919 6.722455 16 C 4.747666 6.427110 1.301697 8.885678 6.006796 17 C 6.097414 8.073825 2.308074 7.753218 7.414519 18 C 5.302299 7.401664 1.381215 6.860056 6.610116 19 C 8.297575 10.464224 6.488058 1.157923 9.187725 20 C 5.691029 7.916386 2.466482 5.385899 6.925242 21 C 6.608428 8.853027 3.731772 4.830890 7.807088 22 C 7.329976 9.584220 4.877062 3.508247 8.427501 23 C 7.240688 9.462983 5.082481 2.596094 8.245757 24 C 6.413229 8.591732 4.250744 3.508572 7.413339 25 C 5.582475 7.775909 2.869326 4.832122 6.708437 26 C 3.968304 4.256367 4.434241 11.372201 4.565962 27 C 4.311121 4.309570 5.216732 11.585260 4.639784 28 C 5.375111 4.839158 6.565200 12.913987 5.453547 29 C 6.067551 5.298165 7.223698 13.977666 6.132601 30 C 5.829431 5.251062 6.683904 13.809452 6.076230 31 C 4.847100 4.747981 5.348176 12.569023 5.340832 32 H 2.099620 2.152030 6.400552 9.769078 1.080735 33 H 3.229964 2.150778 6.133719 12.302768 3.150000 34 H 3.214235 4.975288 1.978807 8.181426 4.336953 35 H 5.108546 6.101510 3.321216 10.943656 6.142896 36 H 6.973762 8.972771 3.350894 7.706280 8.279890 37 H 6.978736 9.172737 4.068945 5.637100 8.202062 38 H 8.164182 10.401722 5.836393 3.487564 9.234005 39 H 6.664847 8.738049 4.893306 3.488212 7.544115 40 H 5.159424 7.245712 2.520732 5.647924 6.255850 41 H 4.110609 4.391355 4.985258 10.809132 4.449003 42 H 7.004071 6.004890 8.298796 14.987970 6.940464 43 H 6.626207 5.929035 7.431465 14.701834 6.849604 44 H 3.264196 3.971170 4.035037 10.905854 4.128819 45 H 2.521364 4.196576 2.733511 9.136733 3.756066 46 H 5.583211 6.871280 2.968486 9.613212 6.584472 47 H 6.623727 7.853547 3.464639 10.531513 7.699702 48 H 6.029653 6.830778 4.169511 11.308974 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216282 4.762584 4.810668 3.914174 4.677918 18 C 6.680771 4.355657 4.268650 3.669758 4.344340 19 C 10.414345 8.933193 8.936970 8.922582 9.255014 20 C 7.407968 5.334023 5.287195 4.936578 5.475541 21 C 8.397074 6.366936 6.524210 6.143359 6.765317 22 C 9.283931 7.446811 7.594080 7.342839 7.879670 23 C 9.285048 7.636602 7.628439 7.536993 7.918493 24 C 8.402376 6.804410 6.607879 6.600024 6.859543 25 C 7.417973 5.607284 5.350892 5.237111 5.548887 26 C 3.205111 2.506559 1.523983 2.531169 3.006517 27 C 3.592669 3.568737 2.536957 3.623767 3.675459 28 C 4.221050 4.698755 3.806972 4.768906 4.683879 29 C 4.521341 5.054382 4.348103 5.121334 5.137508 30 C 4.214360 4.367900 3.843128 4.414495 4.679954 31 C 3.558717 3.090519 2.553833 3.112252 3.643575 32 H 3.132447 4.460835 5.181549 6.618658 7.568239 33 H 1.081515 2.856902 3.537619 4.810539 5.839981 34 H 4.348336 2.645102 1.931029 2.509855 3.072167 35 H 4.877056 2.762446 2.165316 1.092984 2.159909 36 H 8.138817 5.719167 5.868629 4.950109 5.679084 37 H 8.632469 6.514133 6.807180 6.304165 7.042579 38 H 10.122825 8.306495 8.554171 8.274275 8.860756 39 H 8.657294 7.268928 6.957078 7.080299 7.202238 40 H 6.864642 5.126849 4.638991 4.612795 4.771732 41 H 3.905906 3.820643 2.739645 3.875088 3.819096 42 H 5.344982 6.099399 5.431038 6.173129 6.106600 43 H 4.867576 5.044416 4.688194 5.085133 5.397148 44 H 2.736169 1.091211 2.188950 2.810629 4.234435 45 H 3.312051 1.091443 2.178593 2.765428 4.188949 46 H 6.001217 4.198179 2.769845 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939350 3.765103 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722156 1.400442 26 C 3.861024 6.236342 5.758851 10.319739 6.777574 27 C 4.886775 7.252655 6.585548 10.596691 7.417949 28 C 6.136826 8.537855 7.935594 11.944000 8.799309 29 C 6.574815 8.974331 8.560677 12.968163 9.573895 30 C 5.854475 8.179295 7.946963 12.750427 9.092520 31 C 4.506563 6.813928 6.585652 11.490623 7.752119 32 H 6.802510 8.040169 7.144454 9.017812 7.252896 33 H 5.688171 7.593813 7.199244 11.311144 8.077962 34 H 2.489649 4.245334 3.229472 7.127366 3.830094 35 H 2.120816 4.259074 4.328703 9.803647 5.703612 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861880 5.068451 4.649429 2.673531 3.405619 39 H 6.185298 5.879601 4.636446 2.673579 3.405806 40 H 3.776263 4.027371 2.685755 4.597608 2.150682 41 H 4.924988 7.180646 6.337444 9.864250 6.984471 42 H 7.639958 10.041075 9.638793 13.993265 10.647316 43 H 6.488257 8.719932 8.630993 13.624751 9.850620 44 H 3.343057 5.069818 4.941488 9.816810 6.063072 45 H 2.571586 3.923308 3.505727 8.052987 4.429390 46 H 2.756876 4.791211 4.174169 8.554029 5.068702 47 H 2.695097 4.494729 4.395889 9.427016 5.581290 48 H 3.437675 5.711743 5.399208 10.229420 6.521056 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086713 9.048646 7.955534 6.740561 27 C 8.739250 9.657345 9.422895 8.216258 7.123854 28 C 10.121157 11.043239 10.791140 9.566167 8.494229 29 C 10.854869 11.876023 11.752665 10.586003 9.433936 30 C 10.305438 11.423970 11.461902 10.391392 9.153695 31 C 8.942463 10.082139 10.175724 9.154161 7.887174 32 H 8.052833 8.508255 8.217713 7.430166 6.913356 33 H 9.089795 10.064345 10.129036 9.234468 8.167928 34 H 5.155286 6.041797 5.873069 4.756881 3.574031 35 H 6.798174 8.069725 8.394615 7.545771 6.169703 36 H 2.924861 4.245391 5.261170 5.279947 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327024 9.130456 8.762332 7.500615 6.509462 42 H 11.934174 12.945733 12.796262 11.610232 10.478387 43 H 11.013355 12.183941 12.307582 11.286210 10.016498 44 H 7.009633 8.170391 8.489791 7.732917 6.498079 45 H 5.364688 6.456028 6.741576 6.029125 4.846628 46 H 6.425496 7.411175 7.280488 6.125408 4.894002 47 H 6.780650 7.934315 8.076017 7.110833 5.798573 48 H 7.825737 8.926593 8.916031 7.805462 6.523623 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533720 5.463800 6.245550 7.015974 7.070918 33 H 3.044619 3.538553 3.906582 3.883838 3.429595 34 H 3.199761 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065929 36 H 7.287394 8.326642 9.605394 10.008486 9.166975 37 H 8.326586 9.166328 10.530283 11.147898 10.474750 38 H 10.060632 10.676274 12.062397 12.863782 12.365116 39 H 8.192185 8.270688 9.572481 10.686752 10.632418 40 H 5.931100 6.198589 7.549441 8.541096 8.353938 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917408 4.969039 4.034870 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347503 3.694307 4.800457 5.516761 5.290112 47 H 4.007646 4.731056 5.656811 5.990287 5.435600 48 H 2.667873 3.178208 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376770 0.000000 33 H 2.972128 4.165173 0.000000 34 H 4.434430 4.965694 4.924725 0.000000 35 H 2.796608 7.125239 4.720578 3.515376 0.000000 36 H 7.805707 8.861322 8.518313 5.286008 5.201889 37 H 9.093221 8.517824 9.254921 5.684307 6.805403 38 H 11.009682 9.276759 10.904654 7.065830 8.938823 39 H 9.467838 7.465549 9.520326 5.037421 8.088551 40 H 7.143697 6.519338 7.580980 2.783281 5.628340 41 H 3.371838 5.125039 4.127381 3.185703 4.516305 42 H 3.388287 7.774430 4.645850 6.937067 6.028440 43 H 2.134542 7.864222 3.942673 6.556791 4.534060 44 H 2.799576 5.165052 2.694555 3.631024 2.580164 45 H 4.099090 4.604308 3.798731 2.525942 3.094544 46 H 4.288565 7.319555 6.176975 2.624375 3.062927 47 H 4.442130 8.545724 6.759407 3.894348 2.514835 48 H 3.111809 7.776609 5.647065 3.725732 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294360 4.960115 4.302248 0.000000 40 H 4.753633 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866783 10.172369 7.450319 5.536670 42 H 11.070696 12.230983 13.937831 11.671980 9.566223 43 H 9.655717 11.096956 13.091864 11.581496 9.261053 44 H 5.955874 7.009084 8.972990 8.261331 6.070389 45 H 4.829065 5.474482 7.277477 6.600901 4.538180 46 H 5.804393 6.861109 8.438394 6.353557 4.009376 47 H 5.388482 6.968937 8.867613 7.527614 5.133104 48 H 6.710687 8.105498 9.918303 8.070996 5.680796 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484649 5.966345 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522793 6.479786 6.126908 4.755447 4.377548 47 H 4.896041 6.910789 6.020254 4.915509 4.848514 48 H 3.518273 5.183747 4.622193 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941835098 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000047 -0.000032 0.000034 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2216. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3057 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 -0.000002923 -0.000001320 2 9 -0.000001005 -0.000001364 -0.000000258 3 9 0.000001082 0.000002898 0.000000878 4 8 0.000000501 0.000000656 0.000000368 5 7 -0.000001975 0.000000874 0.000000995 6 7 -0.000002007 0.000001261 0.000001073 7 7 -0.000002889 0.000002306 0.000001792 8 7 0.000000603 -0.000000955 -0.000000305 9 7 0.000001297 0.000001167 0.000000164 10 6 -0.000002704 0.000002244 0.000001750 11 6 -0.000002551 0.000001025 0.000001028 12 6 -0.000001535 -0.000000356 0.000000363 13 6 -0.000000042 0.000000356 0.000000091 14 6 0.000000565 -0.000001188 -0.000000669 15 6 0.000001864 -0.000000862 -0.000000811 16 6 0.000000220 -0.000001663 -0.000000814 17 6 0.000000199 -0.000002608 -0.000001036 18 6 0.000000444 -0.000001553 -0.000000943 19 6 0.000001175 0.000000826 0.000000022 20 6 0.000000620 -0.000000911 -0.000000521 21 6 0.000000158 -0.000001379 -0.000000649 22 6 0.000000388 -0.000000916 -0.000000414 23 6 0.000000892 0.000000199 -0.000000169 24 6 0.000001355 0.000000733 -0.000000197 25 6 0.000001239 0.000000106 -0.000000314 26 6 -0.000000062 0.000000460 0.000000143 27 6 0.000000607 0.000001480 0.000000365 28 6 0.000000419 0.000001895 0.000000691 29 6 0.000000046 0.000001208 0.000000456 30 6 -0.000000325 0.000000085 0.000000098 31 6 -0.000000472 -0.000000262 0.000000042 32 1 -0.000002811 0.000002973 0.000002026 33 1 -0.000002590 0.000000823 0.000001005 34 1 0.000000563 0.000000641 -0.000000017 35 1 0.000000080 -0.000001757 -0.000000767 36 1 0.000000107 -0.000003332 -0.000001344 37 1 -0.000000279 -0.000002250 -0.000000884 38 1 0.000000045 -0.000001316 -0.000000554 39 1 0.000001854 0.000001552 0.000000129 40 1 0.000001500 0.000000576 -0.000000171 41 1 0.000000855 0.000002053 0.000000617 42 1 0.000000121 0.000001501 0.000000621 43 1 -0.000000833 -0.000000467 0.000000051 44 1 -0.000001801 -0.000000923 0.000000142 45 1 -0.000001503 -0.000000508 0.000000135 46 1 0.000002240 -0.000000180 -0.000000748 47 1 0.000002291 -0.000001614 -0.000001328 48 1 0.000001973 -0.000000608 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000055 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -2.50D-11 DEPred=-5.23D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.93703984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481049D-03 Quartic linear search produced a step of -0.34150. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 -0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 -0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 -0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 0.00000 -0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23655 -0.00000 0.00001 -0.00000 0.00000 1.23656 D6 -0.88329 -0.00000 0.00001 -0.00000 0.00000 -0.88328 D7 -2.98145 -0.00000 0.00001 -0.00000 0.00000 -2.98145 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08469 D10 -0.00747 -0.00000 -0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 -0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07918 -0.00000 -0.00000 -0.00000 -0.00000 -3.07918 D13 0.07110 -0.00000 -0.00000 -0.00000 -0.00000 0.07110 D14 -1.57216 -0.00000 -0.00001 0.00000 -0.00001 -1.57217 D15 2.57284 -0.00000 -0.00001 0.00000 -0.00001 2.57283 D16 0.52018 0.00000 -0.00001 0.00000 -0.00000 0.52018 D17 1.49266 -0.00000 -0.00001 0.00000 -0.00001 1.49265 D18 -0.64553 -0.00000 -0.00001 0.00000 -0.00001 -0.64553 D19 -2.69818 -0.00000 -0.00001 0.00000 -0.00000 -2.69818 D20 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D23 -3.13579 -0.00000 -0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D25 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.793345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963068 7.947340 6.664802 2 9 0 -2.011673 10.803074 2.889776 3 9 0 2.350246 9.529773 -0.057540 4 8 0 1.107029 8.410675 4.442002 5 7 0 1.134235 11.170538 5.057573 6 7 0 2.182609 10.901220 5.861190 7 7 0 2.702067 12.555210 4.412909 8 7 0 -0.483035 7.355948 6.490642 9 7 0 3.712658 4.225174 12.039514 10 6 0 3.095539 11.755691 5.439663 11 6 0 1.462552 12.152705 4.199082 12 6 0 -0.086739 10.392889 5.137869 13 6 0 -0.045009 9.172785 4.182603 14 6 0 -1.330229 8.307883 4.366043 15 6 0 -1.303512 7.079300 3.446891 16 6 0 -1.463214 7.860766 5.798674 17 6 0 -2.194716 7.255871 8.035743 18 6 0 -0.875993 7.013145 7.769636 19 6 0 2.938078 4.698450 11.320610 20 6 0 0.107486 6.424506 8.696824 21 6 0 -0.142982 6.372144 10.074301 22 6 0 0.779609 5.803988 10.938437 23 6 0 1.975777 5.285902 10.427743 24 6 0 2.242415 5.340327 9.055407 25 6 0 1.310192 5.907570 8.199318 26 6 0 0.060978 9.664508 2.744028 27 6 0 1.175187 9.353311 1.965694 28 6 0 1.265679 9.842701 0.671713 29 6 0 0.286419 10.641207 0.103401 30 6 0 -0.830066 10.957714 0.870904 31 6 0 -0.920387 10.467524 2.162844 32 1 0 4.075889 11.808402 5.891464 33 1 0 0.775086 12.536831 3.457791 34 1 0 0.974040 7.975489 5.303717 35 1 0 -2.195511 8.928142 4.118701 36 1 0 -2.751237 7.051329 8.938285 37 1 0 -1.057075 6.792733 10.479322 38 1 0 0.584414 5.766582 12.004076 39 1 0 3.171418 4.937561 8.667989 40 1 0 1.505837 5.947224 7.134054 41 1 0 1.965556 8.736552 2.373464 42 1 0 0.399754 11.002894 -0.911419 43 1 0 -1.629386 11.578507 0.483765 44 1 0 -0.934962 11.038164 4.903606 45 1 0 -0.171367 10.052834 6.171527 46 1 0 -0.415547 6.478922 3.655484 47 1 0 -2.191347 6.465068 3.611118 48 1 0 -1.283055 7.385938 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455280 3.838113 5.507738 2.827811 0.000000 6 N 5.987420 5.141103 6.077856 3.061664 1.348118 7 N 7.641809 5.254452 5.409433 4.440965 2.188837 8 N 2.555513 5.213986 7.458665 2.799585 4.384101 9 N 9.343841 12.639400 13.279068 9.057036 10.180071 10 C 7.260250 5.787316 5.977409 4.017292 2.082093 11 C 6.584146 3.950447 5.078051 3.766722 1.345158 12 C 4.072530 2.987900 5.803114 2.416296 1.449815 13 C 4.022201 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723247 3.831235 5.624571 2.928056 5.027438 16 C 1.734138 4.173688 7.184936 2.957889 4.272067 17 C 1.716966 6.252770 9.556596 5.014984 5.939362 18 C 2.539539 6.282226 8.832141 4.118083 5.355391 19 C 8.188734 11.525860 12.375360 8.027988 9.185173 20 C 3.984525 7.575255 9.555707 4.800777 6.068210 21 C 4.696681 8.645377 10.901422 6.118899 7.058571 22 C 6.071701 9.877402 11.715796 7.007545 7.969327 23 C 6.755381 10.156766 11.317766 6.807938 8.010984 24 C 6.293534 9.271132 10.030398 5.656823 7.155565 25 C 4.977565 7.949339 9.076220 4.519317 6.131912 26 C 5.240801 2.369273 3.620454 2.355725 2.961841 27 C 6.417439 3.621024 2.346354 2.650530 3.586601 28 C 7.575738 4.072242 1.343883 4.036205 4.584343 29 C 7.801799 3.615427 2.349590 4.946932 5.053989 30 C 6.868865 2.344345 3.607687 4.795048 4.629468 31 C 5.549009 1.353488 4.062822 3.679077 3.618723 32 H 8.065530 6.861430 6.600048 4.739158 3.123391 33 H 6.732172 3.330853 4.886827 4.254882 2.134255 34 H 4.165834 4.768316 5.749157 0.974487 3.208518 35 H 2.834387 2.249316 6.202165 3.358433 4.122746 36 H 2.452842 7.155907 10.634504 6.078700 6.864743 37 H 4.417747 8.636857 11.407308 6.614402 7.304955 38 H 6.771128 10.732026 12.757834 8.028033 8.818103 39 H 7.120635 9.729153 9.894321 5.846638 7.485667 40 H 4.918514 7.346159 8.078781 3.670801 5.633193 41 H 6.582535 4.511701 2.585917 2.263209 3.717503 42 H 8.834258 4.505995 2.589134 5.989905 6.016348 43 H 7.291729 2.556625 4.508636 5.761144 5.359456 44 H 4.094902 2.295667 6.138469 3.359540 2.079135 45 H 3.531292 3.836597 6.740430 2.705964 2.048109 46 H 4.207387 4.672496 5.544714 2.582347 5.136043 47 H 3.481045 4.401240 6.593749 3.918551 5.940806 48 H 4.619207 3.528291 4.881610 3.307203 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480047 6.441597 0.000000 9 N 9.224008 11.339131 7.628601 0.000000 10 C 1.319563 1.359513 5.767884 10.032325 0.000000 11 C 2.201658 1.320655 5.660869 11.374581 2.088853 12 C 2.435474 3.602588 3.348142 10.005440 3.474939 13 C 3.281375 4.363515 2.969816 10.016485 4.256130 14 C 4.615289 5.856739 2.477467 10.048949 5.712045 15 C 5.708673 6.852988 3.164512 10.350901 6.722456 16 C 4.747662 6.427108 1.301697 8.885678 6.006793 17 C 6.097395 8.073810 2.308074 7.753217 7.414500 18 C 5.302295 7.401663 1.381215 6.860056 6.610112 19 C 8.297611 10.464259 6.488058 1.157923 9.187762 20 C 5.691038 7.916395 2.466482 5.385899 6.925250 21 C 6.608420 8.853021 3.731771 4.830890 7.807078 22 C 7.329981 9.584224 4.877061 3.508247 8.427503 23 C 7.240717 9.463011 5.082481 2.596094 8.245785 24 C 6.413278 8.591776 4.250744 3.508571 7.413388 25 C 5.582516 7.775945 2.869326 4.832122 6.708477 26 C 3.968309 4.256369 4.434244 11.372211 4.565968 27 C 4.311127 4.309569 5.216734 11.585266 4.639789 28 C 5.375118 4.839159 6.565202 12.913993 5.453555 29 C 6.067560 5.298172 7.223700 13.977675 6.132612 30 C 5.829439 5.251072 6.683906 13.809463 6.076241 31 C 4.847107 4.747989 5.348180 12.569036 5.340841 32 H 2.099620 2.152030 6.400558 9.769125 1.080735 33 H 3.229965 2.150778 6.133726 12.302802 3.150000 34 H 3.214237 4.975285 1.978811 8.181433 4.336954 35 H 5.108546 6.101513 3.321217 10.943658 6.142898 36 H 6.973737 8.972751 3.350893 7.706277 8.279865 37 H 6.978707 9.172712 4.068943 5.637101 8.202031 38 H 8.164177 10.401718 5.836392 3.487564 9.233996 39 H 6.664915 8.738110 4.893307 3.488211 7.544186 40 H 5.159484 7.245762 2.520733 5.647924 6.255909 41 H 4.110613 4.391348 4.985260 10.809136 4.449005 42 H 7.004081 6.004898 8.298798 14.987978 6.940476 43 H 6.626216 5.929049 7.431468 14.701847 6.849617 44 H 3.264195 3.971170 4.035051 10.905888 4.128818 45 H 2.521363 4.196575 2.733527 9.136769 3.756064 46 H 5.583213 6.871280 2.968476 9.613189 6.584475 47 H 6.623727 7.853547 3.464630 10.531489 7.699703 48 H 6.029655 6.830779 4.169504 11.308956 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956855 2.518806 1.506662 2.483360 17 C 7.216270 4.762575 4.810664 3.914175 4.677925 18 C 6.680772 4.355661 4.268651 3.669757 4.344338 19 C 10.414377 8.933221 8.936981 8.922581 9.254998 20 C 7.407978 5.334036 5.287199 4.936577 5.475533 21 C 8.397072 6.366939 6.524208 6.143358 6.765313 22 C 9.283939 7.446822 7.594082 7.342838 7.879662 23 C 9.285074 7.636626 7.628448 7.536992 7.918479 24 C 8.402415 6.804443 6.607894 6.600023 6.859525 25 C 7.418005 5.607314 5.350906 5.237110 5.548870 26 C 3.205108 2.506558 1.523983 2.531170 3.006517 27 C 3.592660 3.568735 2.536958 3.623769 3.675462 28 C 4.221043 4.698754 3.806972 4.768907 4.683881 29 C 4.521341 5.054382 4.348103 5.121335 5.137508 30 C 4.214365 4.367900 3.843128 4.414494 4.679952 31 C 3.558721 3.090520 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181552 6.618659 7.568242 33 H 1.081515 2.856902 3.537614 4.810537 5.839977 34 H 4.348332 2.645105 1.931030 2.509855 3.072165 35 H 4.877058 2.762446 2.165316 1.092984 2.159909 36 H 8.138802 5.719155 5.868624 4.950110 5.679092 37 H 8.632452 6.514122 6.807172 6.304163 7.042580 38 H 10.122827 8.306501 8.554170 8.274274 8.860750 39 H 8.657346 7.268970 6.957098 7.080299 7.202215 40 H 6.864687 5.126889 4.639012 4.612794 4.771709 41 H 3.905892 3.820641 2.739645 3.875090 3.819101 42 H 5.344982 6.099399 5.431038 6.173129 6.106600 43 H 4.867584 5.044417 4.688193 5.085132 5.397145 44 H 2.736170 1.091211 2.188949 2.810630 4.234436 45 H 3.312052 1.091443 2.178594 2.765427 4.188949 46 H 6.001213 4.198180 2.769846 2.164863 1.091992 47 H 6.785712 4.710427 3.502156 2.169655 1.092017 48 H 5.788068 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319748 6.777577 27 C 4.886777 7.252654 6.585549 10.596696 7.417950 28 C 6.136827 8.537854 7.935594 11.944005 8.799311 29 C 6.574816 8.974329 8.560677 12.968171 9.573897 30 C 5.854475 8.179292 7.946963 12.750437 9.092524 31 C 4.506563 6.813925 6.585652 11.490633 7.752123 32 H 6.802507 8.040146 7.144449 9.017852 7.252902 33 H 5.688172 7.593807 7.199248 11.311174 8.077974 34 H 2.489649 4.245331 3.229472 7.127372 3.830096 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734923 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027368 2.685753 4.597608 2.150682 41 H 4.924990 7.180646 6.337444 9.864253 6.984472 42 H 7.639958 10.041073 9.638793 13.993271 10.647318 43 H 6.488256 8.719929 8.630994 13.624762 9.850624 44 H 3.343060 5.069813 4.941496 9.816840 6.063088 45 H 2.571585 3.923295 3.505732 8.053020 4.429407 46 H 2.756875 4.791216 4.174164 8.554007 5.068691 47 H 2.695098 4.494740 4.395886 9.426994 5.581280 48 H 3.437675 5.711749 5.399205 10.229403 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086715 9.048654 7.955547 6.740572 27 C 8.739247 9.657344 9.422900 8.216267 7.123863 28 C 10.121154 11.043237 10.791144 9.566176 8.494238 29 C 10.854867 11.876024 11.752671 10.586013 9.433945 30 C 10.305438 11.423973 11.461910 10.391404 9.153705 31 C 8.942463 10.082142 10.175733 9.154174 7.887185 32 H 8.052820 8.508254 8.217743 7.430219 6.913399 33 H 9.089797 10.064355 10.129060 9.234502 8.167956 34 H 5.155282 6.041795 5.873075 4.756893 3.574044 35 H 6.798175 8.069726 8.394616 7.545772 6.169704 36 H 2.924862 4.245391 5.261167 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327019 9.130452 8.762334 7.500624 6.509471 42 H 11.934172 12.945733 12.796267 11.610241 10.478394 43 H 11.013356 12.183945 12.307591 11.286222 10.016507 44 H 7.009641 8.170406 8.489818 7.732951 6.498109 45 H 5.364693 6.456042 6.741606 6.029165 4.846666 46 H 6.425488 7.411163 7.280469 6.125384 4.893981 47 H 6.780647 7.934306 8.075998 7.110807 5.798549 48 H 7.825733 8.926585 8.916017 7.805444 6.523607 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463809 6.245563 7.015989 7.070932 33 H 3.044610 3.538535 3.906564 3.883828 3.429593 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969706 5.021673 4.065930 36 H 7.287391 8.326641 9.605393 10.008484 9.166971 37 H 8.326578 9.166320 10.530274 11.147891 10.474745 38 H 10.060631 10.676270 12.062392 12.863780 12.365117 39 H 8.192202 8.270704 9.572495 10.686766 10.632433 40 H 5.931117 6.198605 7.549455 8.541109 8.353951 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347504 3.694311 4.800460 5.516763 5.290112 47 H 4.007646 4.731059 5.656813 5.990287 5.435597 48 H 2.667872 3.178211 3.938817 4.281182 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965696 4.924720 0.000000 35 H 2.796608 7.125240 4.720581 3.515376 0.000000 36 H 7.805703 8.861292 8.518303 5.286005 5.201889 37 H 9.093216 8.517787 9.254910 5.684297 6.805403 38 H 11.009683 9.276746 10.904660 7.065826 8.938825 39 H 9.467855 7.465629 9.520371 5.037440 8.088553 40 H 7.143711 6.519402 7.581017 2.783307 5.628340 41 H 3.371838 5.125045 4.127361 3.185702 4.516308 42 H 3.388287 7.774447 4.645841 6.937067 6.028441 43 H 2.134542 7.864237 3.942677 6.556791 4.534059 44 H 2.799574 5.165051 2.694558 3.631027 2.580165 45 H 4.099090 4.604306 3.798733 2.525949 3.094542 46 H 4.288564 7.319560 6.176969 2.624373 3.062927 47 H 4.442127 8.545726 6.759403 3.894347 2.514834 48 H 3.111807 7.776614 5.647059 3.725729 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304746 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866773 10.172362 7.450334 5.536687 42 H 11.070694 12.230976 13.937829 11.671994 9.566235 43 H 9.655713 11.096952 13.091866 11.581512 9.261065 44 H 5.955866 7.009080 8.973001 8.261373 6.070426 45 H 4.829049 5.474471 7.277485 6.600951 4.538227 46 H 5.804401 6.861108 8.438384 6.353528 4.009348 47 H 5.388496 6.968943 8.867608 7.527580 5.133071 48 H 6.710695 8.105498 9.918297 8.070974 5.680776 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522800 6.479787 6.126906 4.755448 4.377549 47 H 4.896046 6.910789 6.020249 4.915510 4.848513 48 H 3.518276 5.183747 4.622189 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936830842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000012 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2416 613. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000226 -0.000003063 -0.000001227 2 9 -0.000000948 -0.000001304 -0.000000259 3 9 0.000001028 0.000002900 0.000000903 4 8 0.000000419 0.000000894 0.000000224 5 7 -0.000001926 0.000000689 0.000000848 6 7 -0.000002117 0.000001437 0.000001128 7 7 -0.000002905 0.000002123 0.000001672 8 7 0.000000720 -0.000000818 -0.000000779 9 7 0.000001312 0.000001288 0.000000177 10 6 -0.000002618 0.000002233 0.000001676 11 6 -0.000002583 0.000001322 0.000001360 12 6 -0.000001401 -0.000000249 0.000000263 13 6 -0.000000140 -0.000000074 -0.000000020 14 6 0.000000536 -0.000001118 -0.000000532 15 6 0.000001883 -0.000000835 -0.000000871 16 6 0.000000319 -0.000001390 -0.000000825 17 6 0.000000010 -0.000002650 -0.000001192 18 6 0.000000305 -0.000001521 -0.000000544 19 6 0.000000914 0.000000848 -0.000000209 20 6 0.000000636 -0.000000955 -0.000000524 21 6 0.000000179 -0.000001501 -0.000000521 22 6 0.000000527 -0.000000990 -0.000000570 23 6 0.000001054 0.000000163 -0.000000140 24 6 0.000001408 0.000000736 0.000000165 25 6 0.000001327 0.000000129 -0.000000292 26 6 -0.000000026 0.000000390 0.000000167 27 6 0.000000463 0.000001477 0.000000490 28 6 0.000000582 0.000001828 0.000000625 29 6 0.000000085 0.000001206 0.000000462 30 6 -0.000000459 0.000000131 0.000000200 31 6 -0.000000486 -0.000000286 0.000000046 32 1 -0.000002808 0.000002927 0.000001992 33 1 -0.000002603 0.000000833 0.000001094 34 1 0.000000481 0.000000537 0.000000100 35 1 0.000000142 -0.000001780 -0.000000762 36 1 0.000000045 -0.000003336 -0.000001403 37 1 -0.000000313 -0.000002319 -0.000000887 38 1 0.000000004 -0.000001315 -0.000000584 39 1 0.000001817 0.000001637 0.000000119 40 1 0.000001535 0.000000607 -0.000000254 41 1 0.000000857 0.000002021 0.000000582 42 1 0.000000134 0.000001529 0.000000580 43 1 -0.000000794 -0.000000434 0.000000041 44 1 -0.000001869 -0.000000892 0.000000152 45 1 -0.000001481 -0.000000595 0.000000192 46 1 0.000002273 -0.000000210 -0.000000726 47 1 0.000002300 -0.000001636 -0.000001330 48 1 0.000001958 -0.000000613 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001258 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 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 4.23D-11 DEPred=-1.79D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.91850231D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32933 0.67067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.559611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963075 7.947323 6.664795 2 9 0 -2.011669 10.803083 2.889784 3 9 0 2.350237 9.529769 -0.057546 4 8 0 1.107026 8.410666 4.441997 5 7 0 1.134244 11.170528 5.057575 6 7 0 2.182620 10.901202 5.861187 7 7 0 2.702080 12.555197 4.412912 8 7 0 -0.483037 7.355950 6.490642 9 7 0 3.712665 4.225204 12.039523 10 6 0 3.095552 11.755671 5.439661 11 6 0 1.462562 12.152697 4.199087 12 6 0 -0.086733 10.392883 5.137871 13 6 0 -0.045010 9.172782 4.182602 14 6 0 -1.330232 8.307884 4.366042 15 6 0 -1.303522 7.079304 3.446887 16 6 0 -1.463218 7.860763 5.798672 17 6 0 -2.194723 7.255854 8.035736 18 6 0 -0.875997 7.013140 7.769633 19 6 0 2.938083 4.698474 11.320617 20 6 0 0.107484 6.424507 8.696823 21 6 0 -0.142993 6.372131 10.074298 22 6 0 0.779601 5.803983 10.938436 23 6 0 1.975780 5.285917 10.427747 24 6 0 2.242426 5.340355 9.055413 25 6 0 1.310201 5.907592 8.199322 26 6 0 0.060976 9.664508 2.744028 27 6 0 1.175182 9.353308 1.965691 28 6 0 1.265673 9.842701 0.671711 29 6 0 0.286416 10.641213 0.103403 30 6 0 -0.830066 10.957723 0.870910 31 6 0 -0.920386 10.467531 2.162848 32 1 0 4.075903 11.808376 5.891458 33 1 0 0.775094 12.536830 3.457801 34 1 0 0.974038 7.975482 5.303712 35 1 0 -2.195513 8.928147 4.118703 36 1 0 -2.751245 7.051306 8.938275 37 1 0 -1.057094 6.792705 10.479316 38 1 0 0.584399 5.766566 12.004073 39 1 0 3.171437 4.937606 8.667998 40 1 0 1.505853 5.947255 7.134059 41 1 0 1.965549 8.736543 2.373457 42 1 0 0.399750 11.002902 -0.911416 43 1 0 -1.629384 11.578522 0.483774 44 1 0 -0.934954 11.038162 4.903612 45 1 0 -0.171360 10.052826 6.171528 46 1 0 -0.415559 6.478922 3.655476 47 1 0 -2.191359 6.465075 3.611113 48 1 0 -1.283066 7.385945 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828173 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660606 4.226025 4.800401 0.000000 5 N 5.455294 3.838112 5.507739 2.827811 0.000000 6 N 5.987434 5.141101 6.077855 3.061662 1.348118 7 N 7.641823 5.254450 5.409436 4.440966 2.188837 8 N 2.555512 5.213984 7.458665 2.799584 4.384094 9 N 9.343842 12.639392 13.279069 9.057033 10.180048 10 C 7.260264 5.787314 5.977409 4.017291 2.082093 11 C 6.584160 3.950445 5.078055 3.766724 1.345158 12 C 4.072543 2.987899 5.803115 2.416296 1.449815 13 C 4.022206 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723239 3.831236 5.624569 2.928056 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272069 17 C 1.716966 6.252773 9.556597 5.014987 5.939371 18 C 2.539539 6.282225 8.832142 4.118085 5.355390 19 C 8.188734 11.525852 12.375361 8.027986 9.185152 20 C 3.984525 7.575252 9.555708 4.800777 6.068202 21 C 4.696681 8.645377 10.901428 6.118904 7.058573 22 C 6.071700 9.877399 11.715801 7.007548 7.969323 23 C 6.755382 10.156760 11.317768 6.807936 8.010966 24 C 6.293535 9.271123 10.030395 5.656815 7.155536 25 C 4.977567 7.949331 9.076217 4.519309 6.131887 26 C 5.240804 2.369273 3.620454 2.355725 2.961841 27 C 6.417441 3.621024 2.346354 2.650530 3.586602 28 C 7.575740 4.072242 1.343883 4.036205 4.584343 29 C 7.801802 3.615427 2.349590 4.946932 5.053989 30 C 6.868868 2.344345 3.607688 4.795048 4.629467 31 C 5.549013 1.353487 4.062822 3.679077 3.618722 32 H 8.065544 6.861428 6.600047 4.739156 3.123391 33 H 6.732184 3.330851 4.886835 4.254885 2.134255 34 H 4.165838 4.768315 5.749158 0.974487 3.208515 35 H 2.834388 2.249317 6.202164 3.358433 4.122746 36 H 2.452841 7.155910 10.634505 6.078703 6.864754 37 H 4.417746 8.636860 11.407317 6.614412 7.304969 38 H 6.771127 10.732025 12.757842 8.028039 8.818105 39 H 7.120637 9.729141 9.894314 5.846626 7.485629 40 H 4.918516 7.346149 8.078773 3.670784 5.633157 41 H 6.582536 4.511701 2.585917 2.263209 3.717504 42 H 8.834259 4.505995 2.589134 5.989905 6.016347 43 H 7.291733 2.556625 4.508636 5.761144 5.359455 44 H 4.094916 2.295666 6.138470 3.359540 2.079135 45 H 3.531307 3.836596 6.740430 2.705964 2.048109 46 H 4.207379 4.672497 5.544712 2.582347 5.136043 47 H 3.481032 4.401241 6.593747 3.918550 5.940806 48 H 4.619200 3.528292 4.881608 3.307203 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480039 6.441591 0.000000 9 N 9.223981 11.339103 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032295 0.000000 11 C 2.201658 1.320655 5.660863 11.374557 2.088853 12 C 2.435474 3.602588 3.348135 10.005423 3.474940 13 C 3.281374 4.363516 2.969814 10.016479 4.256130 14 C 4.615288 5.856740 2.477467 10.048950 5.712045 15 C 5.708672 6.852988 3.164518 10.350914 6.722456 16 C 4.747663 6.427109 1.301697 8.885678 6.006794 17 C 6.097405 8.073819 2.308074 7.753217 7.414510 18 C 5.302295 7.401662 1.381215 6.860056 6.610111 19 C 8.297586 10.464234 6.488058 1.157923 9.187735 20 C 5.691029 7.916386 2.466482 5.385899 6.925241 21 C 6.608424 8.853024 3.731772 4.830890 7.807083 22 C 7.329977 9.584221 4.877062 3.508247 8.427500 23 C 7.240696 9.462990 5.082481 2.596094 8.245763 24 C 6.413242 8.591743 4.250744 3.508571 7.413351 25 C 5.582485 7.775917 2.869326 4.832122 6.708445 26 C 3.968308 4.256370 4.434243 11.372207 4.565967 27 C 4.311125 4.309571 5.216734 11.585265 4.639789 28 C 5.375116 4.839161 6.565202 12.913992 5.453555 29 C 6.067558 5.298172 7.223700 13.977672 6.132610 30 C 5.829437 5.251071 6.683905 13.809458 6.076239 31 C 4.847105 4.747988 5.348178 12.569029 5.340839 32 H 2.099620 2.152030 6.400551 9.769091 1.080735 33 H 3.229964 2.150778 6.133721 12.302780 3.150000 34 H 3.214231 4.975283 1.978810 8.181430 4.336949 35 H 5.108546 6.101513 3.321216 10.943657 6.142897 36 H 6.973750 8.972763 3.350893 7.706278 8.279879 37 H 6.978726 9.172729 4.068945 5.637100 8.202050 38 H 8.164181 10.401722 5.836393 3.487564 9.234001 39 H 6.664865 8.738064 4.893306 3.488212 7.544133 40 H 5.159438 7.245722 2.520732 5.647924 6.255863 41 H 4.110611 4.391351 4.985260 10.809136 4.449005 42 H 7.004079 6.004899 8.298797 14.987976 6.940475 43 H 6.626214 5.929047 7.431466 14.701840 6.849615 44 H 3.264196 3.971170 4.035045 10.905869 4.128818 45 H 2.521363 4.196575 2.733518 9.136749 3.756065 46 H 5.583212 6.871281 2.968484 9.613205 6.584474 47 H 6.623726 7.853548 3.464637 10.531506 7.699703 48 H 6.029653 6.830779 4.169509 11.308969 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956856 2.518807 1.506662 2.483360 17 C 7.216278 4.762582 4.810667 3.914175 4.677921 18 C 6.680771 4.355660 4.268651 3.669758 4.344340 19 C 10.414355 8.933205 8.936976 8.922582 9.255009 20 C 7.407970 5.334029 5.287198 4.936578 5.475539 21 C 8.397074 6.366940 6.524211 6.143360 6.765316 22 C 9.283934 7.446818 7.594082 7.342839 7.879668 23 C 9.285056 7.636612 7.628443 7.536994 7.918489 24 C 8.402386 6.804422 6.607885 6.600024 6.859538 25 C 7.417981 5.607294 5.350897 5.237111 5.548883 26 C 3.205110 2.506558 1.523983 2.531169 3.006517 27 C 3.592663 3.568736 2.536958 3.623768 3.675460 28 C 4.221046 4.698754 3.806972 4.768907 4.683879 29 C 4.521342 5.054382 4.348103 5.121335 5.137508 30 C 4.214365 4.367900 3.843128 4.414495 4.679952 31 C 3.558721 3.090519 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181551 6.618658 7.568241 33 H 1.081515 2.856902 3.537616 4.810539 5.839979 34 H 4.348331 2.645102 1.931029 2.509857 3.072168 35 H 4.877058 2.762446 2.165316 1.092984 2.159909 36 H 8.138812 5.719164 5.868628 4.950109 5.679088 37 H 8.632466 6.514132 6.807179 6.304165 7.042580 38 H 10.122828 8.306501 8.554173 8.274275 8.860755 39 H 8.657307 7.268942 6.957085 7.080299 7.202231 40 H 6.864652 5.126861 4.638997 4.612794 4.771726 41 H 3.905897 3.820642 2.739645 3.875089 3.819099 42 H 5.344983 6.099399 5.431038 6.173129 6.106600 43 H 4.867583 5.044416 4.688194 5.085132 5.397146 44 H 2.736170 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188949 46 H 6.001215 4.198180 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502156 2.169655 1.092017 48 H 5.788069 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758865 2.487234 3.722156 1.400442 26 C 3.861025 6.236342 5.758852 10.319744 6.777576 27 C 4.886777 7.252656 6.585550 10.596695 7.417951 28 C 6.136827 8.537856 7.935595 11.944004 8.799311 29 C 6.574816 8.974331 8.560678 12.968168 9.573897 30 C 5.854475 8.179294 7.946964 12.750433 9.092523 31 C 4.506563 6.813927 6.585652 11.490628 7.752121 32 H 6.802508 8.040157 7.144449 9.017822 7.252893 33 H 5.688173 7.593814 7.199246 11.311155 8.077966 34 H 2.489651 4.245334 3.229473 7.127370 3.830096 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636445 2.673579 3.405806 40 H 3.776262 4.027371 2.685754 4.597608 2.150682 41 H 4.924990 7.180648 6.337446 9.864254 6.984474 42 H 7.639958 10.041075 9.638794 13.993269 10.647318 43 H 6.488257 8.719931 8.630994 13.624757 9.850622 44 H 3.343061 5.069820 4.941494 9.816824 6.063080 45 H 2.571587 3.923304 3.505730 8.053002 4.429398 46 H 2.756875 4.791213 4.174168 8.554022 5.068699 47 H 2.695098 4.494734 4.395889 9.427010 5.581288 48 H 3.437675 5.711745 5.399207 10.229415 6.521054 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086716 9.048651 7.955540 6.740565 27 C 8.739252 9.657347 9.422899 8.216262 7.123858 28 C 10.121158 11.043241 10.791144 9.566171 8.494233 29 C 10.854870 11.876026 11.752669 10.586008 9.433940 30 C 10.305440 11.423973 11.461906 10.391397 9.153699 31 C 8.942465 10.082142 10.175729 9.154166 7.887178 32 H 8.052825 8.508251 8.217719 7.430178 6.913364 33 H 9.089798 10.064351 10.129044 9.234477 8.167935 34 H 5.155287 6.041799 5.873072 4.756886 3.574036 35 H 6.798174 8.069726 8.394615 7.545771 6.169704 36 H 2.924861 4.245390 5.261168 5.279946 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327025 9.130458 8.762335 7.500620 6.509466 42 H 11.934175 12.945735 12.796266 11.610236 10.478390 43 H 11.013357 12.183944 12.307587 11.286215 10.016501 44 H 7.009640 8.170400 8.489804 7.732930 6.498091 45 H 5.364693 6.456037 6.741590 6.029141 4.846642 46 H 6.425494 7.411171 7.280482 6.125401 4.893997 47 H 6.780650 7.934313 8.076012 7.110827 5.798567 48 H 7.825737 8.926591 8.916027 7.805457 6.523618 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463808 6.245561 7.015986 7.070930 33 H 3.044613 3.538541 3.906571 3.883832 3.429595 34 H 3.199762 3.616801 5.002699 5.884060 5.638998 35 H 2.742937 4.022165 4.969705 5.021673 4.065930 36 H 7.287394 8.326643 9.605394 10.008486 9.166974 37 H 8.326585 9.166328 10.530282 11.147897 10.474751 38 H 10.060635 10.676276 12.062398 12.863784 12.365119 39 H 8.192192 8.270695 9.572487 10.686758 10.632424 40 H 5.931106 6.198594 7.549446 8.541101 8.353942 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347504 3.694310 4.800459 5.516762 5.290112 47 H 4.007645 4.731057 5.656811 5.990286 5.435598 48 H 2.667872 3.178209 3.938816 4.281181 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972130 4.165174 0.000000 34 H 4.434431 4.965691 4.924719 0.000000 35 H 2.796608 7.125240 4.720582 3.515377 0.000000 36 H 7.805706 8.861307 8.518312 5.286009 5.201889 37 H 9.093221 8.517808 9.254921 5.684306 6.805404 38 H 11.009685 9.276752 10.904660 7.065831 8.938824 39 H 9.467844 7.465569 9.520337 5.037427 8.088552 40 H 7.143701 6.519352 7.580988 2.783290 5.628339 41 H 3.371838 5.125045 4.127367 3.185703 4.516307 42 H 3.388287 7.774445 4.645845 6.937067 6.028441 43 H 2.134542 7.864235 3.942678 6.556791 4.534060 44 H 2.799574 5.165051 2.694557 3.631025 2.580166 45 H 4.099089 4.604306 3.798732 2.525945 3.094542 46 H 4.288565 7.319558 6.176972 2.624377 3.062927 47 H 4.442127 8.545725 6.759405 3.894350 2.514834 48 H 3.111807 7.776612 5.647061 3.725732 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866782 10.172370 7.450325 5.536676 42 H 11.070696 12.230983 13.937833 11.671986 9.566227 43 H 9.655716 11.096956 13.091867 11.581502 9.261057 44 H 5.955875 7.009088 8.972999 8.261346 6.070401 45 H 4.829060 5.474482 7.277484 6.600919 4.538196 46 H 5.804396 6.861109 8.438391 6.353548 4.009368 47 H 5.388488 6.968940 8.867612 7.527605 5.133095 48 H 6.710691 8.105498 9.918302 8.070989 5.680790 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479786 6.126907 4.755448 4.377550 47 H 4.896043 6.910788 6.020250 4.915510 4.848514 48 H 3.518274 5.183746 4.622190 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938519083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000006 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3271 2985. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000054 -0.000002974 -0.000001254 2 9 -0.000001018 -0.000001304 -0.000000246 3 9 0.000001026 0.000002922 0.000000926 4 8 0.000000382 0.000000886 0.000000251 5 7 -0.000002014 0.000000632 0.000000810 6 7 -0.000002096 0.000001534 0.000001247 7 7 -0.000002935 0.000002124 0.000001663 8 7 0.000000673 -0.000001007 -0.000000504 9 7 0.000001281 0.000001235 0.000000146 10 6 -0.000002605 0.000002208 0.000001678 11 6 -0.000002540 0.000001320 0.000001291 12 6 -0.000001378 -0.000000292 0.000000236 13 6 -0.000000036 -0.000000039 0.000000041 14 6 0.000000545 -0.000001145 -0.000000634 15 6 0.000001875 -0.000000870 -0.000000903 16 6 0.000000382 -0.000001416 -0.000000722 17 6 0.000000189 -0.000002650 -0.000001147 18 6 0.000000488 -0.000001465 -0.000000793 19 6 0.000001154 0.000000762 0.000000009 20 6 0.000000600 -0.000000937 -0.000000562 21 6 0.000000217 -0.000001426 -0.000000693 22 6 0.000000373 -0.000000896 -0.000000480 23 6 0.000000941 0.000000196 -0.000000166 24 6 0.000001368 0.000000733 -0.000000140 25 6 0.000001172 0.000000151 -0.000000259 26 6 -0.000000027 0.000000371 0.000000185 27 6 0.000000490 0.000001495 0.000000481 28 6 0.000000552 0.000001850 0.000000601 29 6 0.000000084 0.000001194 0.000000487 30 6 -0.000000445 0.000000105 0.000000148 31 6 -0.000000437 -0.000000300 0.000000015 32 1 -0.000002818 0.000002948 0.000002013 33 1 -0.000002585 0.000000811 0.000001088 34 1 0.000000481 0.000000563 0.000000068 35 1 0.000000109 -0.000001756 -0.000000766 36 1 0.000000024 -0.000003326 -0.000001372 37 1 -0.000000289 -0.000002272 -0.000000863 38 1 0.000000040 -0.000001298 -0.000000549 39 1 0.000001841 0.000001564 0.000000134 40 1 0.000001526 0.000000570 -0.000000197 41 1 0.000000866 0.000002043 0.000000600 42 1 0.000000130 0.000001518 0.000000591 43 1 -0.000000814 -0.000000454 0.000000041 44 1 -0.000001873 -0.000000892 0.000000148 45 1 -0.000001484 -0.000000584 0.000000194 46 1 0.000002273 -0.000000193 -0.000000718 47 1 0.000002297 -0.000001629 -0.000001320 48 1 0.000001961 -0.000000610 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003326 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000024 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -5.09D-11 DEPred=-2.56D-11 R= 1.99D+00 Trust test= 1.99D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.23374227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 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0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.558122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947347 6.664804 2 9 0 -2.011674 10.803072 2.889775 3 9 0 2.350246 9.529773 -0.057540 4 8 0 1.107030 8.410677 4.442003 5 7 0 1.134232 11.170540 5.057574 6 7 0 2.182605 10.901224 5.861194 7 7 0 2.702066 12.555212 4.412912 8 7 0 -0.483034 7.355947 6.490642 9 7 0 3.712655 4.225167 12.039512 10 6 0 3.095536 11.755694 5.439667 11 6 0 1.462551 12.152707 4.199084 12 6 0 -0.086741 10.392890 5.137868 13 6 0 -0.045009 9.172786 4.182603 14 6 0 -1.330227 8.307882 4.366042 15 6 0 -1.303506 7.079298 3.446893 16 6 0 -1.463213 7.860768 5.798674 17 6 0 -2.194714 7.255877 8.035744 18 6 0 -0.875992 7.013148 7.769636 19 6 0 2.938076 4.698445 11.320609 20 6 0 0.107487 6.424507 8.696824 21 6 0 -0.142979 6.372148 10.074301 22 6 0 0.779611 5.803991 10.938437 23 6 0 1.975776 5.285898 10.427742 24 6 0 2.242412 5.340319 9.055405 25 6 0 1.310190 5.907565 8.199317 26 6 0 0.060978 9.664508 2.744027 27 6 0 1.175187 9.353311 1.965694 28 6 0 1.265678 9.842701 0.671712 29 6 0 0.286418 10.641206 0.103399 30 6 0 -0.830067 10.957712 0.870903 31 6 0 -0.920388 10.467523 2.162843 32 1 0 4.075885 11.808406 5.891469 33 1 0 0.775085 12.536832 3.457791 34 1 0 0.974041 7.975490 5.303717 35 1 0 -2.195511 8.928139 4.118698 36 1 0 -2.751234 7.051338 8.938287 37 1 0 -1.057069 6.792743 10.479323 38 1 0 0.584418 5.766587 12.004076 39 1 0 3.171412 4.937549 8.667986 40 1 0 1.505833 5.947215 7.134052 41 1 0 1.965556 8.736553 2.373464 42 1 0 0.399753 11.002892 -0.911421 43 1 0 -1.629388 11.578504 0.483763 44 1 0 -0.934964 11.038165 4.903604 45 1 0 -0.171370 10.052835 6.171526 46 1 0 -0.415541 6.478921 3.655489 47 1 0 -2.191341 6.465065 3.611118 48 1 0 -1.283048 7.385934 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828163 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660601 4.226025 4.800401 0.000000 5 N 5.455274 3.838114 5.507740 2.827810 0.000000 6 N 5.987413 5.141104 6.077861 3.061664 1.348118 7 N 7.641803 5.254454 5.409436 4.440963 2.188837 8 N 2.555513 5.213987 7.458665 2.799586 4.384102 9 N 9.343841 12.639402 13.279069 9.057037 10.180075 10 C 7.260243 5.787317 5.977414 4.017291 2.082093 11 C 6.584141 3.950448 5.078054 3.766722 1.345158 12 C 4.072525 2.987899 5.803115 2.416296 1.449815 13 C 4.022198 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723251 3.831237 5.624570 2.928055 5.027438 16 C 1.734138 4.173687 7.184935 2.957889 4.272066 17 C 1.716966 6.252767 9.556596 5.014983 5.939357 18 C 2.539539 6.282225 8.832141 4.118083 5.355389 19 C 8.188734 11.525861 12.375361 8.027989 9.185177 20 C 3.984525 7.575256 9.555707 4.800777 6.068210 21 C 4.696681 8.645376 10.901421 6.118898 7.058568 22 C 6.071701 9.877401 11.715796 7.007544 7.969326 23 C 6.755381 10.156767 11.317767 6.807939 8.010987 24 C 6.293534 9.271134 10.030401 5.656825 7.155571 25 C 4.977565 7.949340 9.076222 4.519320 6.131918 26 C 5.240798 2.369273 3.620454 2.355725 2.961842 27 C 6.417438 3.621024 2.346354 2.650531 3.586603 28 C 7.575737 4.072242 1.343883 4.036205 4.584345 29 C 7.801797 3.615427 2.349590 4.946933 5.053992 30 C 6.868862 2.344345 3.607687 4.795049 4.629470 31 C 5.549006 1.353488 4.062822 3.679078 3.618725 32 H 8.065522 6.861431 6.600054 4.739157 3.123391 33 H 6.732168 3.330855 4.886829 4.254881 2.134255 34 H 4.165832 4.768315 5.749158 0.974487 3.208519 35 H 2.834387 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155904 10.634503 6.078699 6.864737 37 H 4.417748 8.636855 11.407306 6.614399 7.304949 38 H 6.771128 10.732025 12.757833 8.028031 8.818100 39 H 7.120635 9.729156 9.894324 5.846642 7.485677 40 H 4.918514 7.346162 8.078784 3.670806 5.633203 41 H 6.582534 4.511701 2.585917 2.263209 3.717505 42 H 8.834256 4.505995 2.589134 5.989905 6.016350 43 H 7.291726 2.556625 4.508636 5.761144 5.359458 44 H 4.094896 2.295666 6.138469 3.359539 2.079135 45 H 3.531285 3.836596 6.740431 2.705963 2.048109 46 H 4.207390 4.672498 5.544715 2.582346 5.136042 47 H 3.481051 4.401242 6.593747 3.918550 5.940806 48 H 4.619211 3.528295 4.881607 3.307201 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480048 6.441598 0.000000 9 N 9.224012 11.339135 7.628601 0.000000 10 C 1.319563 1.359513 5.767884 10.032329 0.000000 11 C 2.201658 1.320655 5.660870 11.374585 2.088853 12 C 2.435474 3.602588 3.348144 10.005444 3.474940 13 C 3.281376 4.363516 2.969817 10.016486 4.256131 14 C 4.615289 5.856740 2.477466 10.048948 5.712045 15 C 5.708673 6.852988 3.164509 10.350896 6.722456 16 C 4.747660 6.427106 1.301697 8.885677 6.006791 17 C 6.097388 8.073805 2.308074 7.753217 7.414493 18 C 5.302293 7.401661 1.381215 6.860055 6.610109 19 C 8.297615 10.464262 6.488058 1.157923 9.187765 20 C 5.691038 7.916394 2.466482 5.385898 6.925248 21 C 6.608415 8.853016 3.731771 4.830890 7.807073 22 C 7.329978 9.584222 4.877061 3.508247 8.427499 23 C 7.240720 9.463013 5.082480 2.596094 8.245788 24 C 6.413285 8.591782 4.250744 3.508571 7.413395 25 C 5.582523 7.775951 2.869326 4.832122 6.708483 26 C 3.968312 4.256371 4.434244 11.372212 4.565970 27 C 4.311131 4.309571 5.216734 11.585268 4.639793 28 C 5.375123 4.839163 6.565202 12.913994 5.453560 29 C 6.067564 5.298176 7.223700 13.977676 6.132616 30 C 5.829442 5.251076 6.683907 13.809465 6.076245 31 C 4.847109 4.747992 5.348180 12.569037 5.340844 32 H 2.099620 2.152030 6.400558 9.769129 1.080735 33 H 3.229964 2.150778 6.133728 12.302806 3.150000 34 H 3.214238 4.975285 1.978811 8.181435 4.336954 35 H 5.108547 6.101514 3.321217 10.943659 6.142899 36 H 6.973729 8.972744 3.350893 7.706277 8.279857 37 H 6.978698 9.172704 4.068943 5.637101 8.202021 38 H 8.164172 10.401713 5.836392 3.487564 9.233990 39 H 6.664927 8.738120 4.893307 3.488211 7.544197 40 H 5.159495 7.245772 2.520733 5.647924 6.255919 41 H 4.110617 4.391350 4.985260 10.809137 4.449008 42 H 7.004085 6.004903 8.298798 14.987979 6.940481 43 H 6.626218 5.929052 7.431468 14.701848 6.849620 44 H 3.264195 3.971171 4.035053 10.905892 4.128819 45 H 2.521362 4.196575 2.733528 9.136774 3.756064 46 H 5.583213 6.871279 2.968471 9.613182 6.584474 47 H 6.623727 7.853547 3.464627 10.531483 7.699703 48 H 6.029655 6.830779 4.169501 11.308950 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956854 2.518806 1.506662 2.483360 17 C 7.216266 4.762571 4.810662 3.914175 4.677926 18 C 6.680771 4.355661 4.268651 3.669757 4.344336 19 C 10.414380 8.933225 8.936982 8.922580 9.254992 20 C 7.407978 5.334037 5.287200 4.936577 5.475530 21 C 8.397069 6.366938 6.524208 6.143358 6.765311 22 C 9.283937 7.446822 7.594082 7.342837 7.879659 23 C 9.285077 7.636629 7.628449 7.536992 7.918474 24 C 8.402421 6.804449 6.607897 6.600023 6.859519 25 C 7.418011 5.607319 5.350909 5.237110 5.548865 26 C 3.205110 2.506559 1.523983 2.531169 3.006518 27 C 3.592663 3.568736 2.536958 3.623769 3.675461 28 C 4.221046 4.698754 3.806972 4.768906 4.683880 29 C 4.521344 5.054382 4.348103 5.121334 5.137509 30 C 4.214368 4.367900 3.843128 4.414494 4.679953 31 C 3.558724 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181552 6.618659 7.568241 33 H 1.081515 2.856902 3.537614 4.810539 5.839978 34 H 4.348333 2.645106 1.931030 2.509854 3.072161 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138796 5.719150 5.868623 4.950110 5.679094 37 H 8.632445 6.514119 6.807170 6.304163 7.042579 38 H 10.122823 8.306500 8.554169 8.274273 8.860748 39 H 8.657356 7.268978 6.957101 7.080298 7.202208 40 H 6.864695 5.126896 4.639016 4.612793 4.771702 41 H 3.905894 3.820642 2.739645 3.875089 3.819099 42 H 5.344985 6.099399 5.431038 6.173129 6.106601 43 H 4.867587 5.044417 4.688193 5.085132 5.397147 44 H 2.736171 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001214 4.198179 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788069 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236338 5.758851 10.319749 6.777577 27 C 4.886776 7.252653 6.585549 10.596697 7.417951 28 C 6.136827 8.537853 7.935594 11.944006 8.799311 29 C 6.574815 8.974328 8.560677 12.968172 9.573897 30 C 5.854474 8.179290 7.946963 12.750439 9.092524 31 C 4.506562 6.813923 6.585652 11.490635 7.752123 32 H 6.802504 8.040139 7.144445 9.017855 7.252901 33 H 5.688171 7.593803 7.199247 11.311178 8.077974 34 H 2.489649 4.245330 3.229471 7.127373 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027368 2.685753 4.597608 2.150682 41 H 4.924990 7.180645 6.337444 9.864254 6.984473 42 H 7.639957 10.041072 9.638793 13.993272 10.647318 43 H 6.488256 8.719927 8.630993 13.624763 9.850624 44 H 3.343060 5.069810 4.941496 9.816845 6.063090 45 H 2.571583 3.923290 3.505731 8.053025 4.429408 46 H 2.756875 4.791216 4.174161 8.554000 5.068686 47 H 2.695099 4.494743 4.395886 9.426988 5.581277 48 H 3.437675 5.711750 5.399203 10.229397 6.521045 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038293 9.086714 9.048655 7.955549 6.740574 27 C 8.739246 9.657343 9.422901 8.216270 7.123865 28 C 10.121153 11.043237 10.791145 9.566178 8.494240 29 C 10.854866 11.876023 11.752672 10.586015 9.433947 30 C 10.305437 11.423973 11.461911 10.391406 9.153706 31 C 8.942463 10.082142 10.175734 9.154176 7.887187 32 H 8.052813 8.508249 8.217745 7.430226 6.913404 33 H 9.089795 10.064355 10.129063 9.234508 8.167961 34 H 5.155281 6.041795 5.873076 4.756896 3.574047 35 H 6.798175 8.069727 8.394617 7.545773 6.169705 36 H 2.924862 4.245391 5.261167 5.279943 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130452 8.762335 7.500626 6.509473 42 H 11.934171 12.945732 12.796268 11.610243 10.478396 43 H 11.013355 12.183944 12.307592 11.286224 10.016509 44 H 7.009641 8.170407 8.489822 7.732956 6.498115 45 H 5.364692 6.456043 6.741610 6.029172 4.846672 46 H 6.425484 7.411158 7.280462 6.125376 4.893973 47 H 6.780646 7.934304 8.075993 7.110800 5.798542 48 H 7.825731 8.926582 8.916012 7.805438 6.523601 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533730 5.463813 6.245568 7.015994 7.070936 33 H 3.044611 3.538537 3.906566 3.883831 3.429596 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287390 8.326640 9.605392 10.008482 9.166969 37 H 8.326576 9.166317 10.530272 11.147889 10.474743 38 H 10.060630 10.676269 12.062391 12.863779 12.365116 39 H 8.192206 8.270707 9.572499 10.686769 10.632437 40 H 5.931121 6.198609 7.549458 8.541112 8.353954 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347506 3.694312 4.800462 5.516765 5.290115 47 H 4.007645 4.731057 5.656811 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376783 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965696 4.924720 0.000000 35 H 2.796607 7.125241 4.720583 3.515375 0.000000 36 H 7.805701 8.861284 8.518299 5.286003 5.201889 37 H 9.093214 8.517776 9.254905 5.684295 6.805404 38 H 11.009682 9.276739 10.904657 7.065824 8.938825 39 H 9.467858 7.465641 9.520379 5.037444 8.088553 40 H 7.143714 6.519412 7.581025 2.783313 5.628340 41 H 3.371838 5.125049 4.127361 3.185702 4.516307 42 H 3.388287 7.774453 4.645844 6.937067 6.028439 43 H 2.134542 7.864241 3.942681 6.556791 4.534058 44 H 2.799574 5.165051 2.694559 3.631028 2.580167 45 H 4.099089 4.604306 3.798733 2.525950 3.094542 46 H 4.288567 7.319558 6.176970 2.624369 3.062927 47 H 4.442127 8.545725 6.759405 3.894344 2.514834 48 H 3.111809 7.776613 5.647061 3.725725 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866771 10.172361 7.450338 5.536691 42 H 11.070693 12.230974 13.937827 11.671997 9.566238 43 H 9.655711 11.096950 13.091865 11.581515 9.261068 44 H 5.955862 7.009077 8.973001 8.261381 6.070433 45 H 4.829043 5.474467 7.277484 6.600959 4.538236 46 H 5.804402 6.861105 8.438379 6.353518 4.009338 47 H 5.388499 6.968945 8.867607 7.527572 5.133062 48 H 6.710697 8.105497 9.918294 8.070966 5.680769 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479789 6.126909 4.755448 4.377548 47 H 4.896044 6.910788 6.020250 4.915511 4.848512 48 H 3.518273 5.183747 4.622192 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936607759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000011 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1616 1397. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000173 -0.000003027 -0.000001188 2 9 -0.000000937 -0.000001337 -0.000000294 3 9 0.000001031 0.000002901 0.000000910 4 8 0.000000459 0.000000894 0.000000189 5 7 -0.000001969 0.000000830 0.000001026 6 7 -0.000002144 0.000001310 0.000000925 7 7 -0.000002868 0.000002262 0.000001763 8 7 0.000000671 -0.000000752 -0.000000728 9 7 0.000001235 0.000001303 0.000000110 10 6 -0.000002652 0.000002258 0.000001733 11 6 -0.000002579 0.000001010 0.000001191 12 6 -0.000001330 -0.000000167 0.000000332 13 6 -0.000000167 -0.000000037 -0.000000008 14 6 0.000000522 -0.000001083 -0.000000560 15 6 0.000001857 -0.000000854 -0.000000865 16 6 0.000000384 -0.000001590 -0.000000791 17 6 0.000000018 -0.000002658 -0.000001180 18 6 0.000000308 -0.000001529 -0.000000651 19 6 0.000001277 0.000000657 0.000000123 20 6 0.000000640 -0.000000955 -0.000000472 21 6 0.000000158 -0.000001479 -0.000000590 22 6 0.000000300 -0.000000889 -0.000000501 23 6 0.000000933 0.000000235 -0.000000287 24 6 0.000001435 0.000000736 -0.000000060 25 6 0.000001283 0.000000161 -0.000000305 26 6 -0.000000016 0.000000438 0.000000194 27 6 0.000000524 0.000001469 0.000000461 28 6 0.000000585 0.000001845 0.000000600 29 6 0.000000057 0.000001200 0.000000478 30 6 -0.000000443 0.000000108 0.000000201 31 6 -0.000000544 -0.000000196 0.000000031 32 1 -0.000002803 0.000002947 0.000002010 33 1 -0.000002619 0.000000842 0.000001051 34 1 0.000000510 0.000000518 0.000000149 35 1 0.000000145 -0.000001759 -0.000000760 36 1 0.000000051 -0.000003311 -0.000001408 37 1 -0.000000278 -0.000002324 -0.000000888 38 1 0.000000033 -0.000001324 -0.000000536 39 1 0.000001841 0.000001608 0.000000140 40 1 0.000001539 0.000000598 -0.000000229 41 1 0.000000873 0.000002018 0.000000595 42 1 0.000000135 0.000001524 0.000000583 43 1 -0.000000789 -0.000000451 0.000000044 44 1 -0.000001875 -0.000000913 0.000000140 45 1 -0.000001493 -0.000000589 0.000000185 46 1 0.000002279 -0.000000209 -0.000000724 47 1 0.000002297 -0.000001635 -0.000001325 48 1 0.000001954 -0.000000605 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001257 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 0.000000066 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.82D-12 DEPred=-4.56D-12 R= 3.99D-01 Trust test= 3.99D-01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.03767660D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95441 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92738 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 0.00000 0.00000 -0.00002 -0.00002 1.23654 D6 -0.88328 -0.00000 0.00000 -0.00002 -0.00002 -0.88330 D7 -2.98145 -0.00000 0.00000 -0.00002 -0.00002 -2.98147 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07918 -0.00000 0.00000 -0.00000 -0.00000 -3.07918 D13 0.07110 0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57217 0.00000 0.00000 0.00001 0.00001 -1.57216 D15 2.57283 0.00000 0.00000 0.00001 0.00001 2.57284 D16 0.52018 0.00000 0.00000 0.00001 0.00001 0.52019 D17 1.49266 0.00000 0.00000 0.00001 0.00001 1.49267 D18 -0.64553 0.00000 0.00000 0.00001 0.00001 -0.64552 D19 -2.69818 -0.00000 0.00000 0.00001 0.00001 -2.69817 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13164 D22 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D25 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12764 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14121 0.00000 0.00000 0.00001 0.00001 3.14121 D30 0.94785 -0.00000 0.00000 0.00000 0.00000 0.94785 D31 3.07488 -0.00000 0.00000 0.00001 0.00001 3.07488 D32 -1.09269 0.00000 0.00000 0.00001 0.00001 -1.09269 D33 3.06851 -0.00000 0.00000 0.00000 0.00000 3.06851 D34 -1.08765 -0.00000 0.00000 0.00000 0.00000 -1.08764 D35 1.02797 0.00000 0.00000 0.00000 0.00000 1.02797 D36 -1.10953 0.00000 0.00000 0.00000 0.00000 -1.10953 D37 1.01750 0.00000 0.00000 0.00000 0.00000 1.01751 D38 3.13312 0.00000 0.00000 0.00000 0.00000 3.13312 D39 -1.00977 0.00000 0.00000 -0.00000 -0.00000 -1.00977 D40 1.11330 -0.00000 0.00000 -0.00000 -0.00000 1.11329 D41 -3.10512 0.00000 0.00000 -0.00000 -0.00000 -3.10513 D42 -3.12546 0.00000 0.00000 -0.00000 -0.00000 -3.12546 D43 -1.00239 0.00000 0.00000 -0.00000 -0.00000 -1.00239 D44 1.06238 0.00000 0.00000 -0.00000 -0.00000 1.06237 D45 1.05334 0.00000 0.00000 -0.00000 -0.00000 1.05333 D46 -3.10678 -0.00000 0.00000 -0.00000 -0.00000 -3.10679 D47 -1.04202 0.00000 0.00000 -0.00000 -0.00000 -1.04202 D48 -0.02092 0.00000 0.00000 0.00000 0.00000 -0.02091 D49 -3.13086 0.00000 0.00000 0.00000 0.00000 -3.13086 D50 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04807 D51 -1.06189 -0.00000 0.00000 0.00000 0.00000 -1.06188 D52 -2.12303 0.00000 0.00000 0.00000 0.00000 -2.12303 D53 1.05021 0.00000 0.00000 0.00000 0.00000 1.05021 D54 1.01284 0.00000 0.00000 -0.00000 -0.00000 1.01284 D55 3.10673 0.00000 0.00000 -0.00000 -0.00000 3.10672 D56 -1.08296 0.00000 0.00000 -0.00000 -0.00000 -1.08297 D57 -1.11989 -0.00000 0.00000 -0.00001 -0.00001 -1.11990 D58 0.97399 -0.00000 0.00000 -0.00001 -0.00001 0.97399 D59 3.06749 -0.00000 0.00000 -0.00001 -0.00001 3.06748 D60 3.09460 0.00000 0.00000 -0.00000 -0.00000 3.09459 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.35111 0.00000 0.00000 0.00007 0.00007 2.35118 D64 -0.81284 0.00000 0.00000 0.00006 0.00006 -0.81279 D65 -1.79294 0.00000 0.00000 0.00007 0.00007 -1.79287 D66 1.32630 0.00000 0.00000 0.00006 0.00006 1.32635 D67 0.28810 0.00000 0.00000 0.00007 0.00007 0.28816 D68 -2.87585 0.00000 0.00000 0.00005 0.00005 -2.87580 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01257 D70 -3.14015 -0.00000 0.00000 -0.00001 -0.00001 -3.14015 D71 3.10499 0.00000 0.00000 0.00000 0.00000 3.10499 D72 -0.02260 -0.00000 0.00000 -0.00000 -0.00000 -0.02260 D73 2.86148 0.00000 0.00000 0.00002 0.00002 2.86150 D74 -0.28128 0.00000 0.00000 0.00003 0.00003 -0.28126 D75 -0.29478 0.00000 0.00000 0.00003 0.00003 -0.29475 D76 2.84564 0.00000 0.00000 0.00003 0.00003 2.84567 D77 3.12907 0.00000 0.00000 0.00000 0.00000 3.12908 D78 -0.03085 0.00000 0.00000 0.00000 0.00000 -0.03085 D79 -0.01136 -0.00000 0.00000 0.00000 0.00000 -0.01135 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13251 D82 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D83 0.00794 -0.00000 0.00000 -0.00000 -0.00000 0.00794 D84 -3.14150 0.00000 0.00000 -0.00000 -0.00000 -3.14150 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01586 -0.00000 0.00000 -0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D92 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D95 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.723389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963100 7.947263 6.664773 2 9 0 -2.011656 10.803112 2.889806 3 9 0 2.350215 9.529755 -0.057558 4 8 0 1.107015 8.410639 4.441983 5 7 0 1.134270 11.170499 5.057578 6 7 0 2.182654 10.901150 5.861172 7 7 0 2.702113 12.555159 4.412914 8 7 0 -0.483043 7.355958 6.490642 9 7 0 3.712690 4.225296 12.039547 10 6 0 3.095590 11.755615 5.439647 11 6 0 1.462588 12.152677 4.199100 12 6 0 -0.086714 10.392867 5.137879 13 6 0 -0.045012 9.172772 4.182601 14 6 0 -1.330245 8.307890 4.366041 15 6 0 -1.303557 7.079318 3.446873 16 6 0 -1.463229 7.860755 5.798666 17 6 0 -2.194745 7.255796 8.035714 18 6 0 -0.876009 7.013122 7.769624 19 6 0 2.938102 4.698545 11.320635 20 6 0 0.107479 6.424509 8.696820 21 6 0 -0.143023 6.372092 10.074290 22 6 0 0.779579 5.803967 10.938434 23 6 0 1.975790 5.285964 10.427758 24 6 0 2.242460 5.340441 9.055431 25 6 0 1.310227 5.907655 8.199333 26 6 0 0.060972 9.664507 2.744030 27 6 0 1.175169 9.353297 1.965684 28 6 0 1.265660 9.842698 0.671707 29 6 0 0.286411 10.641229 0.103411 30 6 0 -0.830062 10.957750 0.870927 31 6 0 -0.920382 10.467549 2.162862 32 1 0 4.075948 11.808302 5.891431 33 1 0 0.775115 12.536828 3.457829 34 1 0 0.974030 7.975462 5.303702 35 1 0 -2.195519 8.928167 4.118713 36 1 0 -2.751274 7.051224 8.938244 37 1 0 -1.057150 6.792617 10.479299 38 1 0 0.584357 5.766520 12.004067 39 1 0 3.171496 4.937740 8.668025 40 1 0 1.505900 5.947349 7.134075 41 1 0 1.965529 8.736518 2.373441 42 1 0 0.399745 11.002924 -0.911406 43 1 0 -1.629372 11.578563 0.483800 44 1 0 -0.934929 11.038157 4.903631 45 1 0 -0.171336 10.052802 6.171534 46 1 0 -0.415600 6.478924 3.655449 47 1 0 -2.191400 6.465098 3.611100 48 1 0 -1.283107 7.385969 2.398705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828198 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660617 4.226025 4.800400 0.000000 5 N 5.455343 3.838106 5.507739 2.827814 0.000000 6 N 5.987487 5.141095 6.077843 3.061657 1.348118 7 N 7.641873 5.254440 5.409438 4.440972 2.188837 8 N 2.555512 5.213975 7.458664 2.799579 4.384073 9 N 9.343843 12.639365 13.279066 9.057021 10.179979 10 C 7.260317 5.787306 5.977399 4.017291 2.082093 11 C 6.584206 3.950436 5.078065 3.766732 1.345158 12 C 4.072589 2.987898 5.803116 2.416297 1.449815 13 C 4.022224 2.863042 4.882980 1.405451 2.479356 14 C 2.842611 2.978208 5.882768 2.440606 3.840129 15 C 3.723210 3.831235 5.624565 2.928057 5.027438 16 C 1.734139 4.173692 7.184934 2.957890 4.272074 17 C 1.716966 6.252786 9.556600 5.014996 5.939405 18 C 2.539540 6.282224 8.832143 4.118087 5.355390 19 C 8.188736 11.525828 12.375358 8.027975 9.185090 20 C 3.984526 7.575243 9.555708 4.800773 6.068180 21 C 4.696679 8.645376 10.901441 6.118917 7.058582 22 C 6.071699 9.877391 11.715812 7.007555 7.969312 23 C 6.755383 10.156740 11.317766 6.807927 8.010914 24 C 6.293537 9.271094 10.030380 5.656788 7.155451 25 C 4.977569 7.949306 9.076201 4.519281 6.131811 26 C 5.240818 2.369273 3.620454 2.355724 2.961838 27 C 6.417448 3.621024 2.346354 2.650530 3.586601 28 C 7.575746 4.072242 1.343883 4.036204 4.584341 29 C 7.801811 3.615427 2.349590 4.946932 5.053985 30 C 6.868882 2.344345 3.607688 4.795048 4.629462 31 C 5.549031 1.353487 4.062822 3.679077 3.618718 32 H 8.065598 6.861420 6.600031 4.739154 3.123391 33 H 6.732224 3.330842 4.886857 4.254897 2.134255 34 H 4.165849 4.768314 5.749159 0.974487 3.208507 35 H 2.834392 2.249318 6.202164 3.358432 4.122743 36 H 2.452840 7.155927 10.634508 6.078714 6.864797 37 H 4.417743 8.636871 11.407341 6.614438 7.305014 38 H 6.771125 10.732021 12.757860 8.028054 8.818111 39 H 7.120640 9.729104 9.894287 5.846584 7.485513 40 H 4.918521 7.346118 8.078743 3.670731 5.633049 41 H 6.582541 4.511701 2.585917 2.263208 3.717506 42 H 8.834268 4.505995 2.589134 5.989904 6.016343 43 H 7.291749 2.556625 4.508636 5.761144 5.359449 44 H 4.094964 2.295665 6.138473 3.359540 2.079135 45 H 3.531363 3.836597 6.740430 2.705962 2.048109 46 H 4.207351 4.672494 5.544703 2.582347 5.136044 47 H 3.480984 4.401243 6.593743 3.918551 5.940807 48 H 4.619173 3.528289 4.881606 3.307207 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480017 6.441573 0.000000 9 N 9.223901 11.339022 7.628603 0.000000 10 C 1.319563 1.359513 5.767858 10.032208 0.000000 11 C 2.201658 1.320655 5.660844 11.374486 2.088853 12 C 2.435474 3.602588 3.348112 10.005370 3.474940 13 C 3.281370 4.363518 2.969804 10.016459 4.256128 14 C 4.615287 5.856740 2.477469 10.048954 5.712044 15 C 5.708669 6.852990 3.164538 10.350954 6.722454 16 C 4.747670 6.427115 1.301696 8.885679 6.006801 17 C 6.097446 8.073856 2.308073 7.753219 7.414551 18 C 5.302299 7.401665 1.381215 6.860057 6.610116 19 C 8.297514 10.464162 6.488059 1.157923 9.187658 20 C 5.691007 7.916366 2.466483 5.385899 6.925221 21 C 6.608441 8.853038 3.731774 4.830890 7.807102 22 C 7.329971 9.584213 4.877063 3.508247 8.427496 23 C 7.240636 9.462933 5.082482 2.596094 8.245701 24 C 6.413138 8.591647 4.250743 3.508572 7.413243 25 C 5.582393 7.775836 2.869325 4.832123 6.708354 26 C 3.968299 4.256368 4.434237 11.372190 4.565959 27 C 4.311114 4.309573 5.216730 11.585255 4.639781 28 C 5.375104 4.839160 6.565199 12.913983 5.453544 29 C 6.067546 5.298166 7.223696 13.977659 6.132598 30 C 5.829426 5.251062 6.683900 13.809439 6.076227 31 C 4.847096 4.747981 5.348172 12.569009 5.340830 32 H 2.099620 2.152030 6.400533 9.768995 1.080735 33 H 3.229964 2.150778 6.133704 12.302715 3.150000 34 H 3.214218 4.975279 1.978806 8.181418 4.336941 35 H 5.108544 6.101510 3.321214 10.943653 6.142895 36 H 6.973804 8.972811 3.350894 7.706282 8.279933 37 H 6.978787 9.172785 4.068948 5.637100 8.202115 38 H 8.164198 10.401736 5.836395 3.487564 9.234022 39 H 6.664720 8.737927 4.893305 3.488213 7.543978 40 H 5.159304 7.245606 2.520730 5.647925 6.255730 41 H 4.110602 4.391359 4.985258 10.809131 4.449000 42 H 7.004066 6.004891 8.298794 14.987963 6.940461 43 H 6.626204 5.929034 7.431461 14.701819 6.849601 44 H 3.264197 3.971168 4.035021 10.905812 4.128819 45 H 2.521366 4.196576 2.733489 9.136688 3.756067 46 H 5.583209 6.871283 2.968511 9.613258 6.584473 47 H 6.623725 7.853549 3.464661 10.531558 7.699702 48 H 6.029650 6.830779 4.169526 11.309009 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435035 2.956860 2.518808 1.506662 2.483359 17 C 7.216310 4.762610 4.810678 3.914174 4.677908 18 C 6.680771 4.355657 4.268651 3.669760 4.344348 19 C 10.414292 8.933156 8.936958 8.922586 9.255047 20 C 7.407949 5.334008 5.287190 4.936580 5.475559 21 C 8.397082 6.366941 6.524217 6.143363 6.765328 22 C 9.283923 7.446805 7.594082 7.342843 7.879687 23 C 9.285004 7.636570 7.628428 7.536997 7.918523 24 C 8.402303 6.804356 6.607856 6.600026 6.859581 25 C 7.417909 5.607233 5.350869 5.237112 5.548922 26 C 3.205112 2.506558 1.523983 2.531169 3.006515 27 C 3.592672 3.568736 2.536957 3.623767 3.675457 28 C 4.221052 4.698754 3.806972 4.768905 4.683876 29 C 4.521343 5.054382 4.348103 5.121334 5.137504 30 C 4.214361 4.367899 3.843128 4.414495 4.679950 31 C 3.558717 3.090519 2.553833 3.112252 3.643572 32 H 3.132447 4.460835 5.181547 6.618657 7.568238 33 H 1.081515 2.856901 3.537623 4.810541 5.839983 34 H 4.348329 2.645094 1.931028 2.509861 3.072181 35 H 4.877055 2.762445 2.165316 1.092984 2.159909 36 H 8.138853 5.719198 5.868642 4.950108 5.679069 37 H 8.632509 6.514162 6.807200 6.304170 7.042580 38 H 10.122835 8.306500 8.554179 8.274279 8.860769 39 H 8.657192 7.268856 6.957043 7.080300 7.202284 40 H 6.864550 5.126777 4.638952 4.612795 4.771778 41 H 3.905909 3.820643 2.739645 3.875087 3.819096 42 H 5.344983 6.099399 5.431038 6.173129 6.106596 43 H 4.867575 5.044416 4.688194 5.085133 5.397144 44 H 2.736167 1.091211 2.188950 2.810629 4.234435 45 H 3.312050 1.091443 2.178593 2.765428 4.188951 46 H 6.001218 4.198180 2.769845 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239795 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224407 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024283 2.501933 3.721219 1.401043 22 C 5.973087 4.402294 3.774173 2.455048 2.421079 23 C 6.315449 5.195718 4.263978 1.438170 2.789806 24 C 5.539912 4.939352 3.765104 2.455015 2.421147 25 C 4.155702 3.758868 2.487235 3.722157 1.400442 26 C 3.861025 6.236351 5.758853 10.319730 6.777571 27 C 4.886776 7.252661 6.585551 10.596686 7.417949 28 C 6.136827 8.537860 7.935596 11.943996 8.799309 29 C 6.574817 8.974337 8.560678 12.968156 9.573893 30 C 5.854477 8.179303 7.946964 12.750416 9.092517 31 C 4.506565 6.813937 6.585653 11.490610 7.752114 32 H 6.802515 8.040202 7.144455 9.017737 7.252874 33 H 5.688177 7.593839 7.199244 11.311097 8.077946 34 H 2.489654 4.245343 3.229476 7.127359 3.830093 35 H 2.120816 4.259075 4.328702 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601506 2.936583 37 H 4.818105 2.734916 2.724660 4.588576 2.160809 38 H 6.861881 5.068449 4.649428 2.673530 3.405619 39 H 6.185298 5.879604 4.636446 2.673579 3.405806 40 H 3.776263 4.027376 2.685756 4.597608 2.150683 41 H 4.924989 7.180651 6.337447 9.864249 6.984473 42 H 7.639959 10.041080 9.638795 13.993259 10.647315 43 H 6.488259 8.719941 8.630994 13.624738 9.850616 44 H 3.343063 5.069845 4.941488 9.816771 6.063056 45 H 2.571592 3.923339 3.505726 8.052945 4.429370 46 H 2.756876 4.791201 4.174181 8.554072 5.068727 47 H 2.695095 4.494710 4.395896 9.427058 5.581311 48 H 3.437674 5.711733 5.399215 10.229452 6.521073 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038303 9.086717 9.048638 7.955515 6.740542 27 C 8.739262 9.657354 9.422892 8.216242 7.123838 28 C 10.121168 11.043247 10.791137 9.566153 8.494216 29 C 10.854877 11.876028 11.752660 10.585988 9.433921 30 C 10.305443 11.423972 11.461893 10.391374 9.153678 31 C 8.942468 10.082139 10.175713 9.154141 7.887156 32 H 8.052850 8.508250 8.217653 7.430060 6.913266 33 H 9.089801 10.064337 10.128996 9.234404 8.167872 34 H 5.155298 6.041805 5.873063 4.756859 3.574007 35 H 6.798172 8.069723 8.394612 7.545768 6.169701 36 H 2.924858 4.245389 5.261172 5.279952 4.283635 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327039 9.130468 8.762332 7.500601 6.509447 42 H 11.934182 12.945738 12.796257 11.610217 10.478373 43 H 11.013359 12.183940 12.307572 11.286191 10.016481 44 H 7.009635 8.170381 8.489758 7.732866 6.498033 45 H 5.364693 6.456019 6.741539 6.029065 4.846570 46 H 6.425514 7.411200 7.280527 6.125457 4.894048 47 H 6.780657 7.934332 8.076054 7.110886 5.798622 48 H 7.825748 8.926611 8.916060 7.805499 6.523655 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533717 5.463796 6.245545 7.015970 7.070915 33 H 3.044624 3.538560 3.906589 3.883844 3.429598 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022164 4.969706 5.021674 4.065931 36 H 7.287405 8.326649 9.605400 10.008493 9.166985 37 H 8.326604 9.166350 10.530304 11.147916 10.474766 38 H 10.060642 10.676289 12.062412 12.863793 12.365122 39 H 8.192156 8.270662 9.572457 10.686727 10.632391 40 H 5.931069 6.198559 7.549415 8.541071 8.353913 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347499 3.694303 4.800451 5.516755 5.290107 47 H 4.007645 4.731055 5.656808 5.990284 5.435597 48 H 2.667871 3.178208 3.938814 4.281177 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376767 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434430 4.965681 4.924721 0.000000 35 H 2.796609 7.125237 4.720578 3.515379 0.000000 36 H 7.805718 8.861366 8.518346 5.286019 5.201890 37 H 9.093236 8.517882 9.254955 5.684331 6.805403 38 H 11.009687 9.276780 10.904661 7.065844 8.938821 39 H 9.467809 7.465395 9.520238 5.037388 8.088547 40 H 7.143669 6.519209 7.580901 2.783234 5.628337 41 H 3.371839 5.125035 4.127389 3.185704 4.516306 42 H 3.388287 7.774426 4.645856 6.937068 6.028441 43 H 2.134542 7.864219 3.942674 6.556791 4.534062 44 H 2.799575 5.165052 2.694551 3.631017 2.580163 45 H 4.099090 4.604309 3.798730 2.525934 3.094542 46 H 4.288561 7.319555 6.176978 2.624393 3.062927 47 H 4.442127 8.545724 6.759409 3.894361 2.514836 48 H 3.111804 7.776608 5.647067 3.725746 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304731 0.000000 38 H 4.709158 2.464211 0.000000 39 H 6.294365 4.960114 4.302248 0.000000 40 H 4.753640 4.298166 4.959714 2.479219 0.000000 41 H 8.257426 8.866808 10.172388 7.450293 5.536638 42 H 11.070702 12.231001 13.937842 11.671957 9.566200 43 H 9.655728 11.096969 13.091867 11.581469 9.261029 44 H 5.955908 7.009110 8.972991 8.261264 6.070326 45 H 4.829103 5.474515 7.277480 6.600823 4.538100 46 H 5.804379 6.861116 8.438415 6.353615 4.009435 47 H 5.388456 6.968927 8.867622 7.527680 5.133170 48 H 6.710673 8.105500 9.918317 8.071041 5.680838 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484648 5.966343 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522790 6.479779 6.126902 4.755447 4.377552 47 H 4.896040 6.910786 6.020250 4.915509 4.848516 48 H 3.518275 5.183743 4.622186 4.442337 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359048 0.0722508 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8944545656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000037 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3201 394. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000002960 -0.000001315 2 9 -0.000001036 -0.000001315 -0.000000248 3 9 0.000001032 0.000002925 0.000000911 4 8 0.000000448 0.000000711 0.000000390 5 7 -0.000001896 0.000000586 0.000000810 6 7 -0.000002127 0.000001634 0.000001386 7 7 -0.000002905 0.000002143 0.000001708 8 7 0.000000735 -0.000001058 -0.000000395 9 7 0.000001313 0.000001172 0.000000168 10 6 -0.000002592 0.000002122 0.000001602 11 6 -0.000002622 0.000001359 0.000001269 12 6 -0.000001375 -0.000000384 0.000000241 13 6 -0.000000094 0.000000155 0.000000122 14 6 0.000000603 -0.000001190 -0.000000655 15 6 0.000001857 -0.000000859 -0.000000838 16 6 0.000000168 -0.000001464 -0.000000718 17 6 0.000000159 -0.000002578 -0.000001072 18 6 0.000000479 -0.000001494 -0.000000971 19 6 0.000001008 0.000000909 -0.000000122 20 6 0.000000595 -0.000000926 -0.000000491 21 6 0.000000187 -0.000001363 -0.000000666 22 6 0.000000487 -0.000000970 -0.000000455 23 6 0.000000938 0.000000169 -0.000000101 24 6 0.000001328 0.000000744 -0.000000131 25 6 0.000001281 0.000000050 -0.000000309 26 6 -0.000000060 0.000000405 0.000000102 27 6 0.000000560 0.000001476 0.000000422 28 6 0.000000511 0.000001861 0.000000634 29 6 0.000000034 0.000001235 0.000000468 30 6 -0.000000360 0.000000096 0.000000105 31 6 -0.000000442 -0.000000324 0.000000005 32 1 -0.000002818 0.000002963 0.000002022 33 1 -0.000002579 0.000000840 0.000001032 34 1 0.000000518 0.000000639 -0.000000037 35 1 0.000000088 -0.000001790 -0.000000768 36 1 0.000000098 -0.000003358 -0.000001322 37 1 -0.000000301 -0.000002238 -0.000000873 38 1 0.000000038 -0.000001310 -0.000000555 39 1 0.000001852 0.000001557 0.000000127 40 1 0.000001499 0.000000584 -0.000000181 41 1 0.000000849 0.000002059 0.000000623 42 1 0.000000129 0.000001502 0.000000610 43 1 -0.000000838 -0.000000463 0.000000052 44 1 -0.000001853 -0.000000906 0.000000143 45 1 -0.000001521 -0.000000531 0.000000173 46 1 0.000002255 -0.000000183 -0.000000742 47 1 0.000002306 -0.000001613 -0.000001330 48 1 0.000001981 -0.000000621 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000060 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 3.68D-11 DEPred=-4.72D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-8.20540314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55060 0.44940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 -0.00000 0.00000 1.86868 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95441 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 -0.00000 1.91254 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 -0.00000 1.93810 A28 1.92738 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 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0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.614311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963085 7.947301 6.664787 2 9 0 -2.011665 10.803093 2.889790 3 9 0 2.350228 9.529763 -0.057551 4 8 0 1.107021 8.410657 4.441992 5 7 0 1.134254 11.170517 5.057578 6 7 0 2.182630 10.901182 5.861187 7 7 0 2.702096 12.555180 4.412917 8 7 0 -0.483039 7.355954 6.490642 9 7 0 3.712675 4.225237 12.039530 10 6 0 3.095566 11.755648 5.439662 11 6 0 1.462575 12.152689 4.199094 12 6 0 -0.086727 10.392878 5.137873 13 6 0 -0.045011 9.172779 4.182601 14 6 0 -1.330237 8.307887 4.366041 15 6 0 -1.303535 7.079309 3.446882 16 6 0 -1.463222 7.860761 5.798670 17 6 0 -2.194731 7.255834 8.035728 18 6 0 -0.876001 7.013135 7.769630 19 6 0 2.938091 4.698500 11.320622 20 6 0 0.107483 6.424509 8.696822 21 6 0 -0.143003 6.372117 10.074295 22 6 0 0.779594 5.803977 10.938435 23 6 0 1.975785 5.285935 10.427750 24 6 0 2.242440 5.340389 9.055419 25 6 0 1.310212 5.907617 8.199325 26 6 0 0.060974 9.664507 2.744027 27 6 0 1.175177 9.353303 1.965687 28 6 0 1.265667 9.842699 0.671709 29 6 0 0.286413 10.641217 0.103404 30 6 0 -0.830066 10.957731 0.870914 31 6 0 -0.920386 10.467536 2.162852 32 1 0 4.075918 11.808345 5.891458 33 1 0 0.775108 12.536828 3.457811 34 1 0 0.974035 7.975476 5.303709 35 1 0 -2.195516 8.928155 4.118706 36 1 0 -2.751255 7.051277 8.938264 37 1 0 -1.057114 6.792672 10.479310 38 1 0 0.584384 5.766547 12.004070 39 1 0 3.171460 4.937658 8.668007 40 1 0 1.505871 5.947293 7.134064 41 1 0 1.965541 8.736534 2.373451 42 1 0 0.399747 11.002908 -0.911414 43 1 0 -1.629381 11.578535 0.483781 44 1 0 -0.934944 11.038163 4.903615 45 1 0 -0.171355 10.052819 6.171529 46 1 0 -0.415575 6.478923 3.655467 47 1 0 -2.191374 6.465083 3.611108 48 1 0 -1.283081 7.385953 2.398712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828183 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660609 4.226025 4.800401 0.000000 5 N 5.455312 3.838113 5.507741 2.827811 0.000000 6 N 5.987450 5.141102 6.077856 3.061660 1.348118 7 N 7.641841 5.254452 5.409440 4.440966 2.188837 8 N 2.555512 5.213981 7.458665 2.799581 4.384084 9 N 9.343842 12.639383 13.279067 9.057028 10.180021 10 C 7.260281 5.787315 5.977411 4.017290 2.082093 11 C 6.584178 3.950447 5.078060 3.766725 1.345158 12 C 4.072561 2.987899 5.803115 2.416296 1.449815 13 C 4.022213 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978207 5.882770 2.440607 3.840129 15 C 3.723228 3.831235 5.624568 2.928056 5.027438 16 C 1.734138 4.173690 7.184935 2.957890 4.272070 17 C 1.716966 6.252778 9.556598 5.014990 5.939382 18 C 2.539539 6.282225 8.832142 4.118085 5.355388 19 C 8.188735 11.525844 12.375359 8.027981 9.185127 20 C 3.984525 7.575249 9.555708 4.800775 6.068191 21 C 4.696680 8.645377 10.901433 6.118909 7.058575 22 C 6.071700 9.877397 11.715805 7.007551 7.969317 23 C 6.755382 10.156753 11.317766 6.807932 8.010945 24 C 6.293536 9.271112 10.030388 5.656804 7.155501 25 C 4.977568 7.949321 9.076210 4.519297 6.131855 26 C 5.240810 2.369273 3.620454 2.355725 2.961842 27 C 6.417444 3.621024 2.346354 2.650530 3.586604 28 C 7.575742 4.072242 1.343883 4.036205 4.584345 29 C 7.801805 3.615427 2.349590 4.946932 5.053991 30 C 6.868874 2.344345 3.607688 4.795048 4.629469 31 C 5.549020 1.353487 4.062822 3.679078 3.618724 32 H 8.065560 6.861429 6.600049 4.739155 3.123391 33 H 6.732202 3.330855 4.886841 4.254888 2.134255 34 H 4.165841 4.768315 5.749159 0.974487 3.208510 35 H 2.834390 2.249317 6.202165 3.358433 4.122746 36 H 2.452841 7.155917 10.634506 6.078707 6.864768 37 H 4.417745 8.636866 11.407326 6.614421 7.304985 38 H 6.771127 10.732025 12.757849 8.028044 8.818106 39 H 7.120638 9.729127 9.894302 5.846609 7.485582 40 H 4.918518 7.346136 8.078760 3.670763 5.633113 41 H 6.582538 4.511700 2.585917 2.263209 3.717505 42 H 8.834263 4.505995 2.589134 5.989905 6.016349 43 H 7.291739 2.556625 4.508636 5.761144 5.359456 44 H 4.094937 2.295665 6.138469 3.359540 2.079135 45 H 3.531326 3.836595 6.740431 2.705965 2.048109 46 H 4.207368 4.672495 5.544709 2.582347 5.136043 47 H 3.481014 4.401241 6.593745 3.918551 5.940806 48 H 4.619191 3.528291 4.881607 3.307204 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480027 6.441581 0.000000 9 N 9.223947 11.339067 7.628602 0.000000 10 C 1.319563 1.359513 5.767865 10.032256 0.000000 11 C 2.201658 1.320655 5.660854 11.374527 2.088853 12 C 2.435474 3.602588 3.348127 10.005405 3.474940 13 C 3.281373 4.363517 2.969810 10.016472 4.256130 14 C 4.615287 5.856740 2.477468 10.048951 5.712044 15 C 5.708671 6.852989 3.164525 10.350927 6.722455 16 C 4.747663 6.427111 1.301697 8.885679 6.006794 17 C 6.097415 8.073830 2.308074 7.753218 7.414520 18 C 5.302291 7.401659 1.381215 6.860056 6.610108 19 C 8.297555 10.464201 6.488059 1.157923 9.187699 20 C 5.691016 7.916374 2.466483 5.385899 6.925227 21 C 6.608425 8.853025 3.731773 4.830890 7.807083 22 C 7.329970 9.584213 4.877063 3.508247 8.427492 23 C 7.240669 9.462963 5.082481 2.596094 8.245733 24 C 6.413198 8.591700 4.250743 3.508572 7.413303 25 C 5.582445 7.775880 2.869325 4.832122 6.708404 26 C 3.968308 4.256372 4.434240 11.372201 4.565968 27 C 4.311126 4.309574 5.216732 11.585261 4.639790 28 C 5.375118 4.839165 6.565201 12.913988 5.453557 29 C 6.067559 5.298177 7.223698 13.977667 6.132613 30 C 5.829438 5.251075 6.683903 13.809451 6.076242 31 C 4.847106 4.747991 5.348175 12.569022 5.340841 32 H 2.099620 2.152030 6.400539 9.769046 1.080735 33 H 3.229964 2.150778 6.133715 12.302754 3.150000 34 H 3.214224 4.975278 1.978808 8.181426 4.336943 35 H 5.108545 6.101514 3.321215 10.943656 6.142897 36 H 6.973765 8.972778 3.350893 7.706279 8.279893 37 H 6.978743 9.172746 4.068946 5.637100 8.202068 38 H 8.164183 10.401723 5.836394 3.487564 9.234003 39 H 6.664807 8.738005 4.893306 3.488212 7.544068 40 H 5.159383 7.245672 2.520731 5.647924 6.255806 41 H 4.110612 4.391354 4.985259 10.809133 4.449006 42 H 7.004080 6.004903 8.298796 14.987971 6.940478 43 H 6.626215 5.929051 7.431464 14.701833 6.849617 44 H 3.264196 3.971169 4.035038 10.905852 4.128819 45 H 2.521364 4.196575 2.733507 9.136730 3.756065 46 H 5.583211 6.871281 2.968493 9.613223 6.584473 47 H 6.623725 7.853549 3.464646 10.531524 7.699702 48 H 6.029653 6.830780 4.169515 11.308982 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435032 2.956858 2.518807 1.506662 2.483359 17 C 7.216289 4.762593 4.810671 3.914175 4.677916 18 C 6.680770 4.355659 4.268651 3.669758 4.344343 19 C 10.414329 8.933189 8.936969 8.922583 9.255022 20 C 7.407960 5.334022 5.287195 4.936579 5.475546 21 C 8.397075 6.366942 6.524214 6.143361 6.765320 22 C 9.283928 7.446815 7.594083 7.342841 7.879674 23 C 9.285034 7.636598 7.628438 7.536995 7.918501 24 C 8.402351 6.804398 6.607874 6.600025 6.859553 25 C 7.417950 5.607272 5.350886 5.237111 5.548897 26 C 3.205113 2.506558 1.523983 2.531169 3.006516 27 C 3.592668 3.568736 2.536958 3.623768 3.675459 28 C 4.221051 4.698754 3.806972 4.768906 4.683878 29 C 4.521347 5.054382 4.348103 5.121334 5.137506 30 C 4.214369 4.367900 3.843128 4.414495 4.679951 31 C 3.558725 3.090519 2.553833 3.112251 3.643572 32 H 3.132448 4.460835 5.181550 6.618657 7.568240 33 H 1.081515 2.856902 3.537619 4.810542 5.839982 34 H 4.348327 2.645099 1.931029 2.509858 3.072173 35 H 4.877060 2.762446 2.165316 1.092984 2.159909 36 H 8.138827 5.719177 5.868633 4.950109 5.679081 37 H 8.632481 6.514145 6.807188 6.304167 7.042580 38 H 10.122829 8.306503 8.554176 8.274277 8.860759 39 H 8.657259 7.268911 6.957069 7.080299 7.202250 40 H 6.864609 5.126829 4.638980 4.612794 4.771744 41 H 3.905901 3.820642 2.739645 3.875089 3.819098 42 H 5.344988 6.099399 5.431038 6.173129 6.106598 43 H 4.867587 5.044416 4.688194 5.085132 5.397145 44 H 2.736169 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765426 4.188949 46 H 6.001217 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092017 48 H 5.788072 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474248 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155701 3.758866 2.487234 3.722156 1.400442 26 C 3.861025 6.236345 5.758852 10.319739 6.777574 27 C 4.886776 7.252658 6.585550 10.596691 7.417950 28 C 6.136827 8.537857 7.935595 11.944000 8.799310 29 C 6.574816 8.974333 8.560678 12.968164 9.573895 30 C 5.854476 8.179298 7.946964 12.750427 9.092520 31 C 4.506564 6.813931 6.585653 11.490621 7.752119 32 H 6.802507 8.040167 7.144444 9.017781 7.252878 33 H 5.688176 7.593824 7.199246 11.311131 8.077958 34 H 2.489652 4.245337 3.229473 7.127365 3.830094 35 H 2.120816 4.259075 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734919 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673530 3.405619 39 H 6.185298 5.879602 4.636446 2.673579 3.405806 40 H 3.776262 4.027373 2.685755 4.597608 2.150683 41 H 4.924989 7.180649 6.337446 9.864251 6.984473 42 H 7.639959 10.041077 9.638794 13.993265 10.647317 43 H 6.488258 8.719935 8.630994 13.624750 9.850620 44 H 3.343065 5.069833 4.941494 9.816808 6.063074 45 H 2.571588 3.923316 3.505729 8.052984 4.429389 46 H 2.756875 4.791208 4.174172 8.554039 5.068709 47 H 2.695097 4.494726 4.395892 9.427027 5.581297 48 H 3.437675 5.711741 5.399210 10.229427 6.521061 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038300 9.086717 9.048646 7.955530 6.740556 27 C 8.739255 9.657350 9.422896 8.216254 7.123849 28 C 10.121162 11.043243 10.791141 9.566163 8.494226 29 C 10.854873 11.876027 11.752666 10.586000 9.433932 30 C 10.305442 11.423973 11.461901 10.391388 9.153690 31 C 8.942467 10.082141 10.175723 9.154157 7.887169 32 H 8.052826 8.508242 8.217685 7.430124 6.913318 33 H 9.089799 10.064345 10.129024 9.234447 8.167909 34 H 5.155291 6.041800 5.873068 4.756875 3.574024 35 H 6.798174 8.069725 8.394614 7.545770 6.169702 36 H 2.924859 4.245389 5.261169 5.279948 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327030 9.130461 8.762333 7.500611 6.509458 42 H 11.934178 12.945736 12.796262 11.610228 10.478383 43 H 11.013358 12.183943 12.307581 11.286206 10.016493 44 H 7.009642 8.170397 8.489790 7.732908 6.498071 45 H 5.364695 6.456033 6.741574 6.029115 4.846617 46 H 6.425500 7.411181 7.280497 6.125421 4.894014 47 H 6.780652 7.934320 8.076027 7.110848 5.798587 48 H 7.825740 8.926598 8.916038 7.805471 6.523631 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463808 6.245563 7.015989 7.070932 33 H 3.044618 3.538547 3.906577 3.883839 3.429601 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022165 4.969706 5.021674 4.065930 36 H 7.287398 8.326645 9.605397 10.008489 9.166978 37 H 8.326593 9.166337 10.530291 11.147905 10.474757 38 H 10.060638 10.676281 12.062404 12.863788 12.365121 39 H 8.192177 8.270681 9.572474 10.686745 10.632410 40 H 5.931091 6.198579 7.549432 8.541088 8.353930 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990336 4.917404 4.969034 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347502 3.694308 4.800457 5.516760 5.290110 47 H 4.007645 4.731056 5.656810 5.990285 5.435597 48 H 2.667871 3.178208 3.938815 4.281179 3.911136 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972135 4.165174 0.000000 34 H 4.434431 4.965684 4.924718 0.000000 35 H 2.796608 7.125239 4.720584 3.515377 0.000000 36 H 7.805711 8.861322 8.518326 5.286011 5.201890 37 H 9.093228 8.517828 9.254935 5.684315 6.805404 38 H 11.009687 9.276754 10.904661 7.065836 8.938824 39 H 9.467830 7.465495 9.520296 5.037412 8.088550 40 H 7.143688 6.519290 7.580952 2.783268 5.628338 41 H 3.371838 5.125045 4.127372 3.185704 4.516307 42 H 3.388287 7.774447 4.645851 6.937068 6.028441 43 H 2.134542 7.864237 3.942683 6.556791 4.534060 44 H 2.799573 5.165052 2.694555 3.631022 2.580166 45 H 4.099089 4.604307 3.798731 2.525942 3.094540 46 H 4.288563 7.319556 6.176975 2.624383 3.062927 47 H 4.442127 8.545724 6.759409 3.894355 2.514835 48 H 3.111805 7.776612 5.647065 3.725737 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304737 0.000000 38 H 4.709159 2.464212 0.000000 39 H 6.294361 4.960115 4.302248 0.000000 40 H 4.753634 4.298165 4.959714 2.479220 0.000000 41 H 8.257423 8.866792 10.172377 7.450312 5.536660 42 H 11.070699 12.230990 13.937837 11.671973 9.566215 43 H 9.655721 11.096962 13.091868 11.581489 9.261045 44 H 5.955891 7.009101 8.973001 8.261318 6.070374 45 H 4.829075 5.474496 7.277486 6.600886 4.538161 46 H 5.804389 6.861111 8.438398 6.353572 4.009392 47 H 5.388476 6.968935 8.867615 7.527633 5.133123 48 H 6.710684 8.105499 9.918307 8.071007 5.680807 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506570 0.000000 45 H 4.552398 7.169164 6.066640 1.778082 0.000000 46 H 3.522795 6.479784 6.126905 4.755448 4.377551 47 H 4.896042 6.910786 6.020249 4.915511 4.848513 48 H 3.518274 5.183744 4.622188 4.442339 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940174947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000018 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000091 -0.000002941 -0.000001273 2 9 -0.000001017 -0.000001306 -0.000000261 3 9 0.000001011 0.000002917 0.000000926 4 8 0.000000404 0.000000907 0.000000220 5 7 -0.000002079 0.000000778 0.000000896 6 7 -0.000002027 0.000001392 0.000001158 7 7 -0.000003017 0.000002178 0.000001762 8 7 0.000000606 -0.000000974 -0.000000276 9 7 0.000001278 0.000001271 0.000000146 10 6 -0.000002616 0.000002223 0.000001658 11 6 -0.000002469 0.000001202 0.000001155 12 6 -0.000001353 -0.000000256 0.000000277 13 6 -0.000000044 -0.000000059 0.000000012 14 6 0.000000552 -0.000001094 -0.000000677 15 6 0.000001873 -0.000000859 -0.000000887 16 6 0.000000487 -0.000001532 -0.000000674 17 6 0.000000261 -0.000002734 -0.000001129 18 6 0.000000648 -0.000001458 -0.000000982 19 6 0.000001318 0.000000641 0.000000156 20 6 0.000000564 -0.000000944 -0.000000524 21 6 0.000000192 -0.000001409 -0.000000867 22 6 0.000000194 -0.000000848 -0.000000405 23 6 0.000000923 0.000000218 -0.000000212 24 6 0.000001408 0.000000779 -0.000000333 25 6 0.000001038 0.000000218 -0.000000245 26 6 -0.000000007 0.000000407 0.000000195 27 6 0.000000493 0.000001480 0.000000473 28 6 0.000000572 0.000001843 0.000000596 29 6 0.000000069 0.000001200 0.000000494 30 6 -0.000000437 0.000000111 0.000000160 31 6 -0.000000449 -0.000000262 0.000000004 32 1 -0.000002821 0.000002941 0.000002011 33 1 -0.000002594 0.000000816 0.000001099 34 1 0.000000481 0.000000542 0.000000093 35 1 0.000000096 -0.000001755 -0.000000767 36 1 0.000000011 -0.000003338 -0.000001365 37 1 -0.000000283 -0.000002312 -0.000000854 38 1 0.000000047 -0.000001334 -0.000000508 39 1 0.000001888 0.000001578 0.000000154 40 1 0.000001548 0.000000584 -0.000000156 41 1 0.000000863 0.000002029 0.000000601 42 1 0.000000134 0.000001520 0.000000590 43 1 -0.000000805 -0.000000447 0.000000045 44 1 -0.000001885 -0.000000888 0.000000145 45 1 -0.000001494 -0.000000590 0.000000217 46 1 0.000002277 -0.000000194 -0.000000717 47 1 0.000002291 -0.000001632 -0.000001317 48 1 0.000001962 -0.000000606 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001258 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 0.000000055 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.64D-11 DEPred=-2.61D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.72298229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.796587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.947247 6.664768 2 9 0 -2.011653 10.803118 2.889811 3 9 0 2.350208 9.529751 -0.057563 4 8 0 1.107013 8.410634 4.441980 5 7 0 1.134277 11.170494 5.057579 6 7 0 2.182661 10.901140 5.861171 7 7 0 2.702122 12.555151 4.412915 8 7 0 -0.483043 7.355962 6.490643 9 7 0 3.712694 4.225314 12.039554 10 6 0 3.095599 11.755603 5.439644 11 6 0 1.462596 12.152673 4.199103 12 6 0 -0.086709 10.392865 5.137880 13 6 0 -0.045012 9.172771 4.182600 14 6 0 -1.330247 8.307892 4.366041 15 6 0 -1.303565 7.079322 3.446871 16 6 0 -1.463230 7.860754 5.798666 17 6 0 -2.194749 7.255782 8.035708 18 6 0 -0.876011 7.013118 7.769623 19 6 0 2.938105 4.698559 11.320640 20 6 0 0.107478 6.424510 8.696820 21 6 0 -0.143030 6.372084 10.074288 22 6 0 0.779572 5.803963 10.938434 23 6 0 1.975791 5.285973 10.427761 24 6 0 2.242468 5.340460 9.055435 25 6 0 1.310234 5.907669 8.199335 26 6 0 0.060971 9.664508 2.744030 27 6 0 1.175166 9.353294 1.965681 28 6 0 1.265655 9.842697 0.671705 29 6 0 0.286408 10.641232 0.103411 30 6 0 -0.830062 10.957755 0.870929 31 6 0 -0.920382 10.467553 2.162865 32 1 0 4.075958 11.808286 5.891427 33 1 0 0.775122 12.536827 3.457834 34 1 0 0.974029 7.975459 5.303700 35 1 0 -2.195519 8.928172 4.118716 36 1 0 -2.751279 7.051202 8.938236 37 1 0 -1.057163 6.792598 10.479295 38 1 0 0.584346 5.766508 12.004065 39 1 0 3.171509 4.937769 8.668032 40 1 0 1.505911 5.947370 7.134079 41 1 0 1.965524 8.736512 2.373436 42 1 0 0.399741 11.002927 -0.911405 43 1 0 -1.629372 11.578571 0.483805 44 1 0 -0.934923 11.038158 4.903634 45 1 0 -0.171332 10.052799 6.171535 46 1 0 -0.415608 6.478925 3.655444 47 1 0 -2.191409 6.465104 3.611099 48 1 0 -1.283116 7.385975 2.398703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828204 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660620 4.226025 4.800400 0.000000 5 N 5.455356 3.838106 5.507740 2.827814 0.000000 6 N 5.987500 5.141095 6.077843 3.061657 1.348118 7 N 7.641886 5.254440 5.409441 4.440973 2.188837 8 N 2.555513 5.213974 7.458664 2.799577 4.384068 9 N 9.343843 12.639361 13.279068 9.057020 10.179967 10 C 7.260330 5.787306 5.977400 4.017291 2.082093 11 C 6.584219 3.950437 5.078068 3.766734 1.345158 12 C 4.072601 2.987898 5.803116 2.416297 1.449815 13 C 4.022230 2.863043 4.882980 1.405451 2.479356 14 C 2.842611 2.978208 5.882768 2.440606 3.840129 15 C 3.723202 3.831235 5.624563 2.928057 5.027438 16 C 1.734139 4.173693 7.184934 2.957891 4.272075 17 C 1.716966 6.252790 9.556600 5.014998 5.939414 18 C 2.539540 6.282224 8.832144 4.118087 5.355391 19 C 8.188736 11.525824 12.375360 8.027974 9.185079 20 C 3.984525 7.575241 9.555709 4.800773 6.068176 21 C 4.696678 8.645376 10.901444 6.118920 7.058584 22 C 6.071699 9.877390 11.715816 7.007558 7.969311 23 C 6.755383 10.156736 11.317767 6.807926 8.010904 24 C 6.293538 9.271089 10.030379 5.656783 7.155434 25 C 4.977570 7.949302 9.076199 4.519276 6.131795 26 C 5.240822 2.369273 3.620454 2.355725 2.961839 27 C 6.417450 3.621024 2.346354 2.650530 3.586603 28 C 7.575747 4.072242 1.343883 4.036204 4.584343 29 C 7.801813 3.615427 2.349590 4.946932 5.053986 30 C 6.868886 2.344345 3.607688 4.795048 4.629462 31 C 5.549035 1.353487 4.062822 3.679077 3.618718 32 H 8.065611 6.861419 6.600031 4.739153 3.123391 33 H 6.732237 3.330843 4.886862 4.254899 2.134255 34 H 4.165852 4.768314 5.749160 0.974487 3.208505 35 H 2.834393 2.249319 6.202164 3.358432 4.122743 36 H 2.452840 7.155932 10.634509 6.078717 6.864809 37 H 4.417742 8.636873 11.407346 6.614444 7.305024 38 H 6.771124 10.732021 12.757866 8.028058 8.818115 39 H 7.120640 9.729097 9.894283 5.846576 7.485489 40 H 4.918522 7.346111 8.078738 3.670720 5.633026 41 H 6.582542 4.511701 2.585917 2.263208 3.717508 42 H 8.834270 4.505995 2.589134 5.989904 6.016344 43 H 7.291753 2.556625 4.508636 5.761144 5.359449 44 H 4.094978 2.295664 6.138473 3.359540 2.079135 45 H 3.531377 3.836597 6.740430 2.705963 2.048109 46 H 4.207344 4.672494 5.544700 2.582347 5.136044 47 H 3.480971 4.401242 6.593741 3.918551 5.940807 48 H 4.619167 3.528288 4.881604 3.307207 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480012 6.441568 0.000000 9 N 9.223886 11.339006 7.628603 0.000000 10 C 1.319563 1.359513 5.767852 10.032191 0.000000 11 C 2.201658 1.320655 5.660839 11.374473 2.088853 12 C 2.435475 3.602588 3.348108 10.005361 3.474940 13 C 3.281370 4.363518 2.969802 10.016457 4.256128 14 C 4.615286 5.856740 2.477470 10.048955 5.712044 15 C 5.708669 6.852990 3.164543 10.350962 6.722454 16 C 4.747671 6.427117 1.301696 8.885679 6.006802 17 C 6.097456 8.073865 2.308073 7.753219 7.414562 18 C 5.302299 7.401666 1.381215 6.860057 6.610117 19 C 8.297500 10.464148 6.488060 1.157923 9.187643 20 C 5.691003 7.916362 2.466482 5.385900 6.925216 21 C 6.608445 8.853042 3.731774 4.830890 7.807106 22 C 7.329971 9.584213 4.877063 3.508247 8.427496 23 C 7.240624 9.462921 5.082482 2.596094 8.245689 24 C 6.413116 8.591626 4.250743 3.508573 7.413220 25 C 5.582373 7.775818 2.869325 4.832123 6.708334 26 C 3.968299 4.256369 4.434236 11.372189 4.565959 27 C 4.311115 4.309575 5.216730 11.585256 4.639781 28 C 5.375105 4.839162 6.565199 12.913984 5.453545 29 C 6.067546 5.298167 7.223696 13.977658 6.132598 30 C 5.829427 5.251063 6.683900 13.809438 6.076227 31 C 4.847096 4.747981 5.348170 12.569007 5.340830 32 H 2.099620 2.152030 6.400527 9.768976 1.080735 33 H 3.229964 2.150778 6.133700 12.302703 3.150000 34 H 3.214214 4.975277 1.978805 8.181418 4.336937 35 H 5.108543 6.101510 3.321213 10.943653 6.142894 36 H 6.973817 8.972824 3.350893 7.706281 8.279947 37 H 6.978800 9.172797 4.068948 5.637100 8.202129 38 H 8.164203 10.401741 5.836395 3.487564 9.234028 39 H 6.664689 8.737897 4.893305 3.488213 7.543945 40 H 5.159275 7.245579 2.520730 5.647925 6.255700 41 H 4.110602 4.391361 4.985258 10.809133 4.449001 42 H 7.004067 6.004893 8.298794 14.987963 6.940461 43 H 6.626204 5.929035 7.431460 14.701816 6.849601 44 H 3.264197 3.971168 4.035017 10.905803 4.128819 45 H 2.521367 4.196576 2.733482 9.136678 3.756067 46 H 5.583209 6.871283 2.968517 9.613269 6.584473 47 H 6.623725 7.853549 3.464667 10.531569 7.699702 48 H 6.029650 6.830780 4.169531 11.309018 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435037 2.956862 2.518809 1.506662 2.483359 17 C 7.216319 4.762618 4.810682 3.914174 4.677903 18 C 6.680772 4.355657 4.268652 3.669760 4.344349 19 C 10.414280 8.933148 8.936955 8.922587 9.255055 20 C 7.407945 5.334004 5.287189 4.936580 5.475563 21 C 8.397085 6.366943 6.524219 6.143363 6.765329 22 C 9.283923 7.446804 7.594083 7.342843 7.879691 23 C 9.284994 7.636563 7.628426 7.536998 7.918530 24 C 8.402286 6.804344 6.607850 6.600027 6.859590 25 C 7.417893 5.607221 5.350863 5.237113 5.548931 26 C 3.205114 2.506558 1.523983 2.531169 3.006514 27 C 3.592674 3.568737 2.536957 3.623766 3.675456 28 C 4.221055 4.698755 3.806972 4.768905 4.683874 29 C 4.521345 5.054382 4.348103 5.121334 5.137503 30 C 4.214362 4.367899 3.843128 4.414495 4.679948 31 C 3.558719 3.090519 2.553833 3.112252 3.643571 32 H 3.132447 4.460835 5.181547 6.618656 7.568238 33 H 1.081515 2.856902 3.537624 4.810542 5.839985 34 H 4.348327 2.645092 1.931027 2.509861 3.072183 35 H 4.877056 2.762444 2.165315 1.092984 2.159909 36 H 8.138866 5.719208 5.868646 4.950108 5.679063 37 H 8.632520 6.514170 6.807204 6.304170 7.042578 38 H 10.122838 8.306502 8.554182 8.274280 8.860771 39 H 8.657167 7.268839 6.957036 7.080301 7.202296 40 H 6.864528 5.126760 4.638943 4.612796 4.771789 41 H 3.905912 3.820644 2.739645 3.875087 3.819095 42 H 5.344985 6.099399 5.431038 6.173128 6.106595 43 H 4.867576 5.044416 4.688194 5.085133 5.397143 44 H 2.736166 1.091211 2.188950 2.810629 4.234435 45 H 3.312050 1.091443 2.178593 2.765428 4.188951 46 H 6.001219 4.198180 2.769845 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169656 1.092018 48 H 5.788072 4.239795 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595722 2.535415 1.474247 4.227977 0.000000 21 C 4.715931 3.024282 2.501933 3.721219 1.401042 22 C 5.973087 4.402293 3.774173 2.455048 2.421079 23 C 6.315449 5.195717 4.263978 1.438171 2.789806 24 C 5.539912 4.939352 3.765104 2.455016 2.421146 25 C 4.155702 3.758868 2.487234 3.722157 1.400441 26 C 3.861026 6.236353 5.758853 10.319728 6.777571 27 C 4.886776 7.252663 6.585551 10.596687 7.417949 28 C 6.136827 8.537861 7.935596 11.943997 8.799310 29 C 6.574817 8.974338 8.560679 12.968156 9.573893 30 C 5.854477 8.179305 7.946964 12.750414 9.092516 31 C 4.506566 6.813940 6.585653 11.490607 7.752113 32 H 6.802516 8.040212 7.144456 9.017721 7.252869 33 H 5.688179 7.593847 7.199245 11.311086 8.077942 34 H 2.489655 4.245345 3.229477 7.127358 3.830093 35 H 2.120816 4.259075 4.328701 9.803644 5.703609 36 H 3.488745 1.079877 2.209918 6.601505 2.936583 37 H 4.818105 2.734914 2.724659 4.588576 2.160809 38 H 6.861881 5.068448 4.649428 2.673531 3.405619 39 H 6.185298 5.879604 4.636446 2.673580 3.405806 40 H 3.776263 4.027377 2.685756 4.597608 2.150683 41 H 4.924988 7.180652 6.337447 9.864251 6.984474 42 H 7.639959 10.041082 9.638795 13.993259 10.647315 43 H 6.488260 8.719943 8.630994 13.624735 9.850615 44 H 3.343065 5.069854 4.941488 9.816763 6.063053 45 H 2.571594 3.923349 3.505726 8.052935 4.429366 46 H 2.756876 4.791197 4.174182 8.554082 5.068733 47 H 2.695095 4.494703 4.395897 9.427068 5.581316 48 H 3.437674 5.711729 5.399216 10.229461 6.521077 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038305 9.086719 9.048637 7.955511 6.740538 27 C 8.739265 9.657357 9.422892 8.216239 7.123835 28 C 10.121171 11.043250 10.791138 9.566150 8.494213 29 C 10.854880 11.876030 11.752660 10.585985 9.433918 30 C 10.305445 11.423972 11.461891 10.391370 9.153675 31 C 8.942469 10.082139 10.175711 9.154137 7.887152 32 H 8.052855 8.508251 8.217639 7.430034 6.913244 33 H 9.089803 10.064336 10.128987 9.234389 8.167859 34 H 5.155301 6.041807 5.873062 4.756855 3.574002 35 H 6.798171 8.069722 8.394611 7.545767 6.169700 36 H 2.924856 4.245387 5.261171 5.279951 4.283635 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327042 9.130472 8.762333 7.500598 6.509444 42 H 11.934184 12.945741 12.796257 11.610215 10.478370 43 H 11.013359 12.183940 12.307569 11.286187 10.016478 44 H 7.009636 8.170380 8.489751 7.732854 6.498022 45 H 5.364694 6.456017 6.741530 6.029050 4.846557 46 H 6.425517 7.411206 7.280536 6.125469 4.894059 47 H 6.780658 7.934336 8.076063 7.110899 5.798633 48 H 7.825750 8.926615 8.916067 7.805508 6.523663 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533716 5.463796 6.245545 7.015970 7.070915 33 H 3.044626 3.538564 3.906594 3.883848 3.429601 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742937 4.022164 4.969705 5.021674 4.065931 36 H 7.287408 8.326651 9.605402 10.008496 9.166988 37 H 8.326609 9.166355 10.530309 11.147920 10.474769 38 H 10.060645 10.676294 12.062416 12.863796 12.365125 39 H 8.192149 8.270657 9.572453 10.686722 10.632385 40 H 5.931062 6.198552 7.549409 8.541066 8.353907 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347498 3.694301 4.800449 5.516753 5.290105 47 H 4.007644 4.731053 5.656807 5.990283 5.435596 48 H 2.667870 3.178207 3.938812 4.281176 3.911133 31 32 33 34 35 31 C 0.000000 32 H 6.376767 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434430 4.965677 4.924720 0.000000 35 H 2.796609 7.125236 4.720579 3.515379 0.000000 36 H 7.805722 8.861381 8.518357 5.286021 5.201890 37 H 9.093240 8.517898 9.254964 5.684336 6.805402 38 H 11.009689 9.276787 10.904664 7.065848 8.938820 39 H 9.467802 7.465357 9.520217 5.037381 8.088547 40 H 7.143663 6.519176 7.580882 2.783223 5.628337 41 H 3.371838 5.125035 4.127393 3.185705 4.516306 42 H 3.388287 7.774426 4.645860 6.937068 6.028441 43 H 2.134542 7.864219 3.942676 6.556791 4.534062 44 H 2.799575 5.165052 2.694551 3.631016 2.580162 45 H 4.099090 4.604310 3.798729 2.525931 3.094541 46 H 4.288559 7.319555 6.176979 2.624396 3.062927 47 H 4.442127 8.545723 6.759410 3.894364 2.514836 48 H 3.111803 7.776608 5.647068 3.725749 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304727 0.000000 38 H 4.709155 2.464211 0.000000 39 H 6.294365 4.960114 4.302248 0.000000 40 H 4.753640 4.298166 4.959714 2.479219 0.000000 41 H 8.257427 8.866814 10.172394 7.450288 5.536631 42 H 11.070704 12.231005 13.937846 11.671952 9.566195 43 H 9.655732 11.096972 13.091869 11.581463 9.261024 44 H 5.955920 7.009116 8.972992 8.261248 6.070311 45 H 4.829115 5.474523 7.277482 6.600804 4.538081 46 H 5.804373 6.861117 8.438419 6.353630 4.009450 47 H 5.388447 6.968923 8.867623 7.527697 5.133187 48 H 6.710668 8.105499 9.918320 8.071052 5.680848 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484648 5.966343 4.506573 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522788 6.479777 6.126901 4.755447 4.377552 47 H 4.896039 6.910785 6.020249 4.915509 4.848516 48 H 3.518274 5.183741 4.622185 4.442337 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359047 0.0722509 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8944019303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000024 -0.000018 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2613 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000348 -0.000003008 -0.000001280 2 9 -0.000001047 -0.000001320 -0.000000250 3 9 0.000001066 0.000002919 0.000000892 4 8 0.000000436 0.000000709 0.000000388 5 7 -0.000001976 0.000000628 0.000000840 6 7 -0.000002107 0.000001572 0.000001292 7 7 -0.000002837 0.000002213 0.000001679 8 7 0.000000721 -0.000000949 -0.000000717 9 7 0.000001283 0.000001174 0.000000140 10 6 -0.000002614 0.000002151 0.000001681 11 6 -0.000002634 0.000001244 0.000001251 12 6 -0.000001454 -0.000000406 0.000000251 13 6 -0.000000082 0.000000273 0.000000121 14 6 0.000000576 -0.000001210 -0.000000571 15 6 0.000001877 -0.000000893 -0.000000850 16 6 0.000000039 -0.000001429 -0.000000909 17 6 0.000000010 -0.000002547 -0.000001037 18 6 0.000000250 -0.000001526 -0.000000703 19 6 0.000000988 0.000000935 -0.000000148 20 6 0.000000630 -0.000000940 -0.000000487 21 6 0.000000227 -0.000001416 -0.000000458 22 6 0.000000604 -0.000001009 -0.000000513 23 6 0.000000860 0.000000216 -0.000000135 24 6 0.000001337 0.000000702 0.000000021 25 6 0.000001432 -0.000000009 -0.000000302 26 6 -0.000000045 0.000000401 0.000000139 27 6 0.000000545 0.000001497 0.000000428 28 6 0.000000480 0.000001867 0.000000669 29 6 0.000000046 0.000001219 0.000000456 30 6 -0.000000377 0.000000101 0.000000085 31 6 -0.000000392 -0.000000340 0.000000051 32 1 -0.000002810 0.000002977 0.000002032 33 1 -0.000002583 0.000000830 0.000001024 34 1 0.000000569 0.000000629 -0.000000039 35 1 0.000000105 -0.000001805 -0.000000753 36 1 0.000000124 -0.000003338 -0.000001353 37 1 -0.000000305 -0.000002216 -0.000000879 38 1 0.000000043 -0.000001290 -0.000000607 39 1 0.000001814 0.000001558 0.000000129 40 1 0.000001499 0.000000582 -0.000000248 41 1 0.000000856 0.000002065 0.000000615 42 1 0.000000127 0.000001505 0.000000609 43 1 -0.000000843 -0.000000465 0.000000049 44 1 -0.000001806 -0.000000924 0.000000155 45 1 -0.000001507 -0.000000512 0.000000134 46 1 0.000002237 -0.000000178 -0.000000751 47 1 0.000002311 -0.000001612 -0.000001332 48 1 0.000001977 -0.000000623 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000082 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -6.37D-12 DEPred=-1.80D-11 R= 3.54D-01 Trust test= 3.54D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.57488153D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33875 0.66125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 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3.14079 D97 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 -0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.843387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963091 7.947282 6.664781 2 9 0 -2.011662 10.803101 2.889797 3 9 0 2.350221 9.529759 -0.057555 4 8 0 1.107019 8.410650 4.441988 5 7 0 1.134261 11.170510 5.057578 6 7 0 2.182640 10.901169 5.861182 7 7 0 2.702105 12.555170 4.412916 8 7 0 -0.483040 7.355958 6.490643 9 7 0 3.712681 4.225261 12.039538 10 6 0 3.095577 11.755633 5.439657 11 6 0 1.462583 12.152683 4.199096 12 6 0 -0.086721 10.392875 5.137875 13 6 0 -0.045011 9.172777 4.182601 14 6 0 -1.330240 8.307889 4.366042 15 6 0 -1.303545 7.079314 3.446879 16 6 0 -1.463225 7.860759 5.798669 17 6 0 -2.194737 7.255816 8.035721 18 6 0 -0.876004 7.013129 7.769628 19 6 0 2.938095 4.698518 11.320628 20 6 0 0.107481 6.424509 8.696821 21 6 0 -0.143012 6.372106 10.074292 22 6 0 0.779586 5.803971 10.938435 23 6 0 1.975787 5.285947 10.427754 24 6 0 2.242449 5.340413 9.055424 25 6 0 1.310219 5.907635 8.199329 26 6 0 0.060973 9.664508 2.744028 27 6 0 1.175173 9.353301 1.965685 28 6 0 1.265663 9.842698 0.671707 29 6 0 0.286411 10.641221 0.103406 30 6 0 -0.830065 10.957738 0.870919 31 6 0 -0.920385 10.467542 2.162856 32 1 0 4.075931 11.808326 5.891448 33 1 0 0.775114 12.536827 3.457817 34 1 0 0.974033 7.975472 5.303707 35 1 0 -2.195517 8.928161 4.118710 36 1 0 -2.751263 7.051250 8.938254 37 1 0 -1.057131 6.792647 10.479305 38 1 0 0.584371 5.766533 12.004068 39 1 0 3.171477 4.937695 8.668016 40 1 0 1.505885 5.947320 7.134069 41 1 0 1.965535 8.736527 2.373446 42 1 0 0.399744 11.002913 -0.911412 43 1 0 -1.629379 11.578546 0.483788 44 1 0 -0.934937 11.038162 4.903621 45 1 0 -0.171348 10.052814 6.171531 46 1 0 -0.415585 6.478924 3.655460 47 1 0 -2.191386 6.465091 3.611106 48 1 0 -1.283092 7.385961 2.398709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828191 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660613 4.226025 4.800400 0.000000 5 N 5.455328 3.838111 5.507741 2.827812 0.000000 6 N 5.987468 5.141100 6.077853 3.061659 1.348118 7 N 7.641857 5.254449 5.409441 4.440967 2.188837 8 N 2.555512 5.213978 7.458664 2.799580 4.384079 9 N 9.343842 12.639376 13.279068 9.057026 10.180004 10 C 7.260298 5.787313 5.977409 4.017290 2.082093 11 C 6.584193 3.950445 5.078062 3.766727 1.345158 12 C 4.072575 2.987899 5.803116 2.416296 1.449815 13 C 4.022219 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723219 3.831235 5.624566 2.928057 5.027438 16 C 1.734139 4.173691 7.184935 2.957890 4.272072 17 C 1.716966 6.252782 9.556599 5.014993 5.939394 18 C 2.539540 6.282225 8.832143 4.118086 5.355389 19 C 8.188735 11.525838 12.375360 8.027979 9.185112 20 C 3.984525 7.575247 9.555708 4.800774 6.068187 21 C 4.696679 8.645377 10.901437 6.118913 7.058579 22 C 6.071699 9.877395 11.715809 7.007554 7.969317 23 C 6.755382 10.156748 11.317767 6.807931 8.010932 24 C 6.293536 9.271105 10.030385 5.656797 7.155480 25 C 4.977568 7.949315 9.076206 4.519290 6.131836 26 C 5.240814 2.369273 3.620454 2.355725 2.961841 27 C 6.417446 3.621024 2.346354 2.650530 3.586603 28 C 7.575744 4.072242 1.343883 4.036205 4.584344 29 C 7.801808 3.615427 2.349590 4.946932 5.053990 30 C 6.868878 2.344345 3.607688 4.795048 4.629467 31 C 5.549026 1.353487 4.062822 3.679078 3.618722 32 H 8.065578 6.861427 6.600045 4.739154 3.123391 33 H 6.732216 3.330852 4.886846 4.254890 2.134255 34 H 4.165845 4.768314 5.749159 0.974487 3.208508 35 H 2.834391 2.249318 6.202164 3.358433 4.122745 36 H 2.452841 7.155923 10.634507 6.078710 6.864784 37 H 4.417744 8.636869 11.407333 6.614429 7.304999 38 H 6.771126 10.732024 12.757855 8.028049 8.818111 39 H 7.120638 9.729117 9.894296 5.846598 7.485552 40 H 4.918519 7.346128 8.078752 3.670748 5.633084 41 H 6.582539 4.511700 2.585917 2.263208 3.717506 42 H 8.834265 4.505995 2.589134 5.989904 6.016348 43 H 7.291744 2.556625 4.508636 5.761144 5.359455 44 H 4.094952 2.295665 6.138470 3.359540 2.079135 45 H 3.531345 3.836595 6.740431 2.705964 2.048109 46 H 4.207359 4.672495 5.544706 2.582347 5.136043 47 H 3.480999 4.401241 6.593743 3.918551 5.940806 48 H 4.619182 3.528289 4.881605 3.307205 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480022 6.441577 0.000000 9 N 9.223928 11.339048 7.628602 0.000000 10 C 1.319563 1.359513 5.767861 10.032236 0.000000 11 C 2.201658 1.320655 5.660849 11.374510 2.088853 12 C 2.435475 3.602588 3.348121 10.005392 3.474940 13 C 3.281373 4.363517 2.969808 10.016467 4.256129 14 C 4.615287 5.856740 2.477469 10.048953 5.712044 15 C 5.708671 6.852989 3.164531 10.350939 6.722455 16 C 4.747666 6.427113 1.301697 8.885679 6.006797 17 C 6.097430 8.073843 2.308073 7.753218 7.414535 18 C 5.302294 7.401662 1.381215 6.860056 6.610111 19 C 8.297538 10.464185 6.488059 1.157923 9.187682 20 C 5.691012 7.916370 2.466482 5.385899 6.925223 21 C 6.608432 8.853031 3.731773 4.830890 7.807092 22 C 7.329971 9.584214 4.877063 3.508247 8.427494 23 C 7.240655 9.462950 5.082481 2.596094 8.245719 24 C 6.413172 8.591676 4.250743 3.508572 7.413276 25 C 5.582422 7.775860 2.869325 4.832122 6.708381 26 C 3.968306 4.256371 4.434239 11.372197 4.565966 27 C 4.311123 4.309574 5.216731 11.585260 4.639788 28 C 5.375115 4.839165 6.565200 12.913987 5.453554 29 C 6.067556 5.298175 7.223697 13.977665 6.132609 30 C 5.829435 5.251072 6.683902 13.809447 6.076238 31 C 4.847103 4.747989 5.348174 12.569018 5.340838 32 H 2.099620 2.152030 6.400534 9.769024 1.080735 33 H 3.229964 2.150778 6.133710 12.302738 3.150000 34 H 3.214221 4.975277 1.978807 8.181424 4.336940 35 H 5.108545 6.101513 3.321214 10.943655 6.142896 36 H 6.973783 8.972795 3.350893 7.706279 8.279912 37 H 6.978763 9.172764 4.068946 5.637100 8.202089 38 H 8.164191 10.401730 5.836395 3.487564 9.234012 39 H 6.664768 8.737969 4.893306 3.488212 7.544027 40 H 5.159348 7.245641 2.520730 5.647925 6.255771 41 H 4.110609 4.391356 4.985258 10.809134 4.449005 42 H 7.004077 6.004901 8.298795 14.987969 6.940474 43 H 6.626212 5.929047 7.431463 14.701828 6.849613 44 H 3.264196 3.971169 4.035031 10.905837 4.128819 45 H 2.521365 4.196576 2.733499 9.136715 3.756066 46 H 5.583210 6.871281 2.968501 9.613238 6.584473 47 H 6.623725 7.853548 3.464653 10.531539 7.699702 48 H 6.029652 6.830780 4.169520 11.308994 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216301 4.762602 4.810675 3.914174 4.677911 18 C 6.680771 4.355659 4.268652 3.669759 4.344345 19 C 10.414314 8.933177 8.936965 8.922585 9.255033 20 C 7.407956 5.334017 5.287193 4.936579 5.475551 21 C 8.397080 6.366943 6.524216 6.143362 6.765323 22 C 9.283928 7.446812 7.594083 7.342841 7.879679 23 C 9.285022 7.636587 7.628434 7.536996 7.918510 24 C 8.402330 6.804381 6.607866 6.600025 6.859565 25 C 7.417931 5.607256 5.350879 5.237112 5.548908 26 C 3.205113 2.506558 1.523983 2.531169 3.006515 27 C 3.592669 3.568736 2.536957 3.623767 3.675458 28 C 4.221052 4.698754 3.806972 4.768906 4.683876 29 C 4.521346 5.054382 4.348103 5.121334 5.137504 30 C 4.214367 4.367900 3.843128 4.414494 4.679950 31 C 3.558723 3.090519 2.553833 3.112251 3.643571 32 H 3.132448 4.460835 5.181549 6.618657 7.568239 33 H 1.081515 2.856902 3.537620 4.810541 5.839982 34 H 4.348326 2.645097 1.931028 2.509859 3.072177 35 H 4.877059 2.762445 2.165316 1.092984 2.159909 36 H 8.138842 5.719189 5.868638 4.950109 5.679074 37 H 8.632495 6.514154 6.807194 6.304168 7.042579 38 H 10.122834 8.306504 8.554179 8.274278 8.860763 39 H 8.657229 7.268888 6.957058 7.080300 7.202265 40 H 6.864582 5.126807 4.638968 4.612794 4.771759 41 H 3.905903 3.820643 2.739645 3.875088 3.819097 42 H 5.344987 6.099399 5.431038 6.173129 6.106596 43 H 4.867584 5.044416 4.688194 5.085132 5.397144 44 H 2.736168 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188950 46 H 6.001217 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024283 2.501933 3.721219 1.401042 22 C 5.973087 4.402294 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263978 1.438171 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155701 3.758866 2.487234 3.722157 1.400442 26 C 3.861025 6.236348 5.758853 10.319736 6.777573 27 C 4.886776 7.252660 6.585550 10.596690 7.417949 28 C 6.136827 8.537859 7.935595 11.944000 8.799310 29 C 6.574816 8.974335 8.560678 12.968162 9.573895 30 C 5.854476 8.179301 7.946964 12.750423 9.092519 31 C 4.506565 6.813935 6.585653 11.490617 7.752117 32 H 6.802510 8.040183 7.144448 9.017762 7.252875 33 H 5.688177 7.593834 7.199246 11.311117 8.077953 34 H 2.489653 4.245340 3.229475 7.127363 3.830094 35 H 2.120816 4.259075 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734917 2.724660 4.588576 2.160809 38 H 6.861881 5.068449 4.649429 2.673531 3.405619 39 H 6.185298 5.879603 4.636446 2.673579 3.405806 40 H 3.776262 4.027374 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337446 9.864251 6.984473 42 H 7.639959 10.041079 9.638794 13.993263 10.647316 43 H 6.488259 8.719938 8.630994 13.624746 9.850619 44 H 3.343065 5.069842 4.941493 9.816794 6.063068 45 H 2.571590 3.923329 3.505729 8.052970 4.429383 46 H 2.756875 4.791203 4.174175 8.554053 5.068716 47 H 2.695096 4.494717 4.395893 9.427040 5.581303 48 H 3.437674 5.711737 5.399212 10.229438 6.521066 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038302 9.086718 9.048643 7.955524 6.740550 27 C 8.739259 9.657353 9.422895 8.216249 7.123845 28 C 10.121165 11.043246 10.791140 9.566159 8.494221 29 C 10.854876 11.876029 11.752664 10.585995 9.433928 30 C 10.305443 11.423973 11.461899 10.391382 9.153685 31 C 8.942468 10.082141 10.175720 9.154150 7.887164 32 H 8.052836 8.508246 8.217671 7.430095 6.913294 33 H 9.089802 10.064344 10.129013 9.234428 8.167892 34 H 5.155294 6.041803 5.873067 4.756869 3.574017 35 H 6.798173 8.069724 8.394613 7.545769 6.169701 36 H 2.924857 4.245388 5.261169 5.279948 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327034 9.130465 8.762333 7.500607 6.509453 42 H 11.934180 12.945738 12.796261 11.610224 10.478379 43 H 11.013359 12.183942 12.307578 11.286200 10.016488 44 H 7.009641 8.170393 8.489779 7.732891 6.498056 45 H 5.364696 6.456029 6.741561 6.029095 4.846598 46 H 6.425505 7.411189 7.280509 6.125436 4.894029 47 H 6.780654 7.934324 8.076038 7.110865 5.798602 48 H 7.825743 8.926603 8.916048 7.805483 6.523641 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463805 6.245558 7.015984 7.070928 33 H 3.044620 3.538551 3.906581 3.883841 3.429601 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022165 4.969706 5.021674 4.065930 36 H 7.287402 8.326647 9.605399 10.008492 9.166982 37 H 8.326599 9.166343 10.530297 11.147910 10.474761 38 H 10.060641 10.676286 12.062408 12.863791 12.365123 39 H 8.192168 8.270673 9.572467 10.686737 10.632402 40 H 5.931081 6.198570 7.549424 8.541081 8.353922 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347501 3.694305 4.800454 5.516757 5.290108 47 H 4.007644 4.731055 5.656808 5.990284 5.435596 48 H 2.667870 3.178207 3.938813 4.281177 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434431 4.965681 4.924717 0.000000 35 H 2.796609 7.125238 4.720583 3.515378 0.000000 36 H 7.805715 8.861343 8.518339 5.286015 5.201890 37 H 9.093232 8.517851 9.254946 5.684322 6.805403 38 H 11.009688 9.276766 10.904664 7.065840 8.938822 39 H 9.467821 7.465450 9.520270 5.037402 8.088549 40 H 7.143679 6.519252 7.580928 2.783253 5.628338 41 H 3.371838 5.125042 4.127377 3.185704 4.516307 42 H 3.388287 7.774442 4.645854 6.937068 6.028441 43 H 2.134542 7.864232 3.942681 6.556791 4.534061 44 H 2.799573 5.165052 2.694554 3.631020 2.580165 45 H 4.099089 4.604308 3.798731 2.525939 3.094540 46 H 4.288562 7.319556 6.176975 2.624388 3.062927 47 H 4.442126 8.545724 6.759409 3.894358 2.514835 48 H 3.111804 7.776611 5.647065 3.725741 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304733 0.000000 38 H 4.709158 2.464212 0.000000 39 H 6.294362 4.960115 4.302248 0.000000 40 H 4.753636 4.298165 4.959714 2.479219 0.000000 41 H 8.257424 8.866799 10.172383 7.450304 5.536650 42 H 11.070701 12.230996 13.937841 11.671967 9.566208 43 H 9.655725 11.096966 13.091869 11.581481 9.261038 44 H 5.955903 7.009107 8.973000 8.261295 6.070354 45 H 4.829090 5.474506 7.277487 6.600860 4.538136 46 H 5.804383 6.861112 8.438405 6.353591 4.009411 47 H 5.388465 6.968930 8.867617 7.527654 5.133144 48 H 6.710678 8.105498 9.918311 8.071022 5.680820 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522793 6.479781 6.126903 4.755448 4.377551 47 H 4.896041 6.910785 6.020248 4.915510 4.848514 48 H 3.518274 5.183742 4.622186 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940800892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3499 3421. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000032 -0.000002993 -0.000001256 2 9 -0.000000985 -0.000001310 -0.000000256 3 9 0.000001014 0.000002905 0.000000918 4 8 0.000000429 0.000000846 0.000000241 5 7 -0.000001992 0.000000715 0.000000928 6 7 -0.000002108 0.000001433 0.000001101 7 7 -0.000002895 0.000002203 0.000001721 8 7 0.000000615 -0.000000870 -0.000000418 9 7 0.000001336 0.000001242 0.000000200 10 6 -0.000002624 0.000002189 0.000001668 11 6 -0.000002581 0.000001206 0.000001270 12 6 -0.000001363 -0.000000258 0.000000275 13 6 -0.000000097 0.000000030 0.000000081 14 6 0.000000559 -0.000001108 -0.000000663 15 6 0.000001881 -0.000000875 -0.000000872 16 6 0.000000502 -0.000001563 -0.000000668 17 6 0.000000123 -0.000002705 -0.000001101 18 6 0.000000531 -0.000001445 -0.000001034 19 6 0.000000830 0.000000937 -0.000000295 20 6 0.000000570 -0.000000943 -0.000000512 21 6 0.000000185 -0.000001475 -0.000000622 22 6 0.000000566 -0.000001029 -0.000000535 23 6 0.000001089 0.000000132 -0.000000078 24 6 0.000001372 0.000000759 0.000000112 25 6 0.000001280 0.000000132 -0.000000267 26 6 -0.000000044 0.000000401 0.000000197 27 6 0.000000549 0.000001457 0.000000428 28 6 0.000000554 0.000001861 0.000000591 29 6 0.000000055 0.000001204 0.000000500 30 6 -0.000000399 0.000000111 0.000000153 31 6 -0.000000510 -0.000000231 -0.000000010 32 1 -0.000002804 0.000002944 0.000002008 33 1 -0.000002613 0.000000845 0.000001066 34 1 0.000000492 0.000000554 0.000000081 35 1 0.000000099 -0.000001751 -0.000000769 36 1 0.000000025 -0.000003343 -0.000001371 37 1 -0.000000321 -0.000002307 -0.000000872 38 1 0.000000007 -0.000001321 -0.000000582 39 1 0.000001823 0.000001632 0.000000132 40 1 0.000001534 0.000000608 -0.000000207 41 1 0.000000863 0.000002022 0.000000606 42 1 0.000000135 0.000001519 0.000000599 43 1 -0.000000800 -0.000000449 0.000000055 44 1 -0.000001867 -0.000000907 0.000000142 45 1 -0.000001499 -0.000000580 0.000000182 46 1 0.000002265 -0.000000191 -0.000000725 47 1 0.000002290 -0.000001630 -0.000001321 48 1 0.000001962 -0.000000604 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000078 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 1.68D-11 DEPred=-3.84D-11 R=-4.38D-01 Trust test=-4.38D-01 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.40770876D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50388 0.49612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 -0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 -0.00000 0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95441 A9 2.00627 -0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14316 0.00000 -0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 0.00000 1.89908 A38 1.89383 0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10947 0.00000 -0.00000 0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 0.00000 2.24748 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 0.00000 2.09820 A53 2.07962 0.00000 -0.00000 0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.048720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963098 7.947265 6.664775 2 9 0 -2.011659 10.803109 2.889802 3 9 0 2.350214 9.529754 -0.057560 4 8 0 1.107016 8.410643 4.441984 5 7 0 1.134269 11.170501 5.057580 6 7 0 2.182648 10.901154 5.861181 7 7 0 2.702117 12.555158 4.412920 8 7 0 -0.483042 7.355961 6.490642 9 7 0 3.712688 4.225287 12.039544 10 6 0 3.095588 11.755616 5.439657 11 6 0 1.462593 12.152677 4.199101 12 6 0 -0.086717 10.392871 5.137877 13 6 0 -0.045013 9.172774 4.182600 14 6 0 -1.330244 8.307891 4.366041 15 6 0 -1.303555 7.079318 3.446875 16 6 0 -1.463228 7.860757 5.798667 17 6 0 -2.194743 7.255800 8.035715 18 6 0 -0.876007 7.013125 7.769625 19 6 0 2.938100 4.698538 11.320632 20 6 0 0.107480 6.424511 8.696820 21 6 0 -0.143021 6.372095 10.074290 22 6 0 0.779580 5.803966 10.938434 23 6 0 1.975790 5.285960 10.427757 24 6 0 2.242460 5.340439 9.055429 25 6 0 1.310228 5.907655 8.199332 26 6 0 0.060971 9.664508 2.744028 27 6 0 1.175169 9.353297 1.965683 28 6 0 1.265658 9.842697 0.671705 29 6 0 0.286408 10.641225 0.103407 30 6 0 -0.830065 10.957745 0.870922 31 6 0 -0.920384 10.467546 2.162859 32 1 0 4.075943 11.808303 5.891446 33 1 0 0.775124 12.536827 3.457825 34 1 0 0.974031 7.975467 5.303704 35 1 0 -2.195519 8.928167 4.118713 36 1 0 -2.751270 7.051227 8.938246 37 1 0 -1.057147 6.792621 10.479300 38 1 0 0.584359 5.766518 12.004066 39 1 0 3.171495 4.937735 8.668023 40 1 0 1.505899 5.947348 7.134074 41 1 0 1.965530 8.736520 2.373441 42 1 0 0.399742 11.002918 -0.911410 43 1 0 -1.629377 11.578556 0.483794 44 1 0 -0.934930 11.038162 4.903624 45 1 0 -0.171344 10.052809 6.171532 46 1 0 -0.415597 6.478924 3.655452 47 1 0 -2.191398 6.465098 3.611102 48 1 0 -1.283104 7.385968 2.398706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828198 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660616 4.226025 4.800400 0.000000 5 N 5.455341 3.838111 5.507743 2.827812 0.000000 6 N 5.987481 5.141100 6.077854 3.061658 1.348118 7 N 7.641871 5.254450 5.409445 4.440968 2.188837 8 N 2.555512 5.213976 7.458664 2.799578 4.384072 9 N 9.343842 12.639369 13.279067 9.057022 10.179984 10 C 7.260312 5.787313 5.977410 4.017289 2.082093 11 C 6.584207 3.950446 5.078067 3.766729 1.345158 12 C 4.072589 2.987898 5.803116 2.416297 1.449815 13 C 4.022224 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978207 5.882768 2.440606 3.840129 15 C 3.723210 3.831234 5.624564 2.928057 5.027438 16 C 1.734139 4.173692 7.184934 2.957890 4.272073 17 C 1.716966 6.252787 9.556600 5.014995 5.939402 18 C 2.539540 6.282225 8.832143 4.118086 5.355388 19 C 8.188735 11.525831 12.375359 8.027976 9.185093 20 C 3.984526 7.575244 9.555708 4.800773 6.068179 21 C 4.696679 8.645378 10.901441 6.118917 7.058580 22 C 6.071699 9.877394 11.715812 7.007556 7.969313 23 C 6.755382 10.156743 11.317766 6.807928 8.010916 24 C 6.293537 9.271097 10.030381 5.656789 7.155454 25 C 4.977569 7.949308 9.076201 4.519282 6.131812 26 C 5.240818 2.369273 3.620454 2.355725 2.961842 27 C 6.417449 3.621024 2.346354 2.650530 3.586605 28 C 7.575746 4.072242 1.343883 4.036205 4.584346 29 C 7.801811 3.615427 2.349590 4.946932 5.053991 30 C 6.868883 2.344345 3.607688 4.795048 4.629468 31 C 5.549031 1.353487 4.062822 3.679078 3.618723 32 H 8.065591 6.861427 6.600046 4.739152 3.123391 33 H 6.732229 3.330853 4.886852 4.254893 2.134255 34 H 4.165849 4.768314 5.749159 0.974487 3.208504 35 H 2.834392 2.249318 6.202165 3.358433 4.122745 36 H 2.452841 7.155928 10.634508 6.078713 6.864795 37 H 4.417743 8.636873 11.407340 6.614437 7.305011 38 H 6.771125 10.732025 12.757860 8.028054 8.818112 39 H 7.120639 9.729107 9.894288 5.846586 7.485517 40 H 4.918521 7.346119 8.078743 3.670733 5.633051 41 H 6.582541 4.511700 2.585917 2.263208 3.717507 42 H 8.834268 4.505995 2.589134 5.989904 6.016349 43 H 7.291749 2.556625 4.508636 5.761144 5.359455 44 H 4.094968 2.295664 6.138470 3.359540 2.079135 45 H 3.531359 3.836594 6.740432 2.705965 2.048109 46 H 4.207351 4.672494 5.544703 2.582348 5.136044 47 H 3.480985 4.401241 6.593742 3.918551 5.940807 48 H 4.619175 3.528288 4.881604 3.307206 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480013 6.441570 0.000000 9 N 9.223903 11.339021 7.628602 0.000000 10 C 1.319563 1.359513 5.767853 10.032207 0.000000 11 C 2.201658 1.320655 5.660843 11.374488 2.088853 12 C 2.435475 3.602588 3.348115 10.005377 3.474940 13 C 3.281372 4.363518 2.969805 10.016462 4.256128 14 C 4.615286 5.856741 2.477469 10.048953 5.712044 15 C 5.708670 6.852990 3.164537 10.350949 6.722454 16 C 4.747666 6.427114 1.301697 8.885679 6.006797 17 C 6.097438 8.073852 2.308073 7.753218 7.414544 18 C 5.302292 7.401660 1.381215 6.860056 6.610109 19 C 8.297515 10.464160 6.488059 1.157923 9.187656 20 C 5.691002 7.916361 2.466483 5.385899 6.925213 21 C 6.608434 8.853033 3.731774 4.830890 7.807093 22 C 7.329967 9.584209 4.877063 3.508247 8.427489 23 C 7.240635 9.462930 5.082482 2.596093 8.245697 24 C 6.413139 8.591644 4.250743 3.508572 7.413240 25 C 5.582392 7.775833 2.869325 4.832122 6.708350 26 C 3.968305 4.256373 4.434237 11.372193 4.565966 27 C 4.311123 4.309577 5.216730 11.585257 4.639789 28 C 5.375115 4.839168 6.565199 12.913985 5.453555 29 C 6.067557 5.298177 7.223696 13.977661 6.132611 30 C 5.829436 5.251074 6.683901 13.809442 6.076239 31 C 4.847103 4.747990 5.348172 12.569012 5.340839 32 H 2.099620 2.152030 6.400526 9.768991 1.080735 33 H 3.229964 2.150778 6.133705 12.302718 3.150000 34 H 3.214215 4.975273 1.978806 8.181420 4.336935 35 H 5.108544 6.101513 3.321214 10.943654 6.142896 36 H 6.973795 8.972807 3.350893 7.706279 8.279924 37 H 6.978777 9.172778 4.068948 5.637100 8.202104 38 H 8.164193 10.401732 5.836395 3.487563 9.234015 39 H 6.664724 8.737926 4.893305 3.488212 7.543978 40 H 5.159305 7.245603 2.520730 5.647924 6.255727 41 H 4.110609 4.391358 4.985258 10.809132 4.449005 42 H 7.004078 6.004904 8.298794 14.987965 6.940475 43 H 6.626212 5.929048 7.431462 14.701822 6.849614 44 H 3.264197 3.971169 4.035026 10.905823 4.128819 45 H 2.521366 4.196576 2.733492 9.136700 3.756066 46 H 5.583210 6.871282 2.968509 9.613252 6.584472 47 H 6.623724 7.853549 3.464660 10.531553 7.699702 48 H 6.029652 6.830781 4.169525 11.309005 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435036 2.956861 2.518809 1.506662 2.483359 17 C 7.216309 4.762610 4.810679 3.914175 4.677908 18 C 6.680770 4.355659 4.268652 3.669759 4.344347 19 C 10.414294 8.933163 8.936960 8.922585 9.255043 20 C 7.407948 5.334011 5.287191 4.936580 5.475557 21 C 8.397081 6.366945 6.524218 6.143363 6.765326 22 C 9.283924 7.446810 7.594084 7.342843 7.879685 23 C 9.285005 7.636576 7.628430 7.536997 7.918519 24 C 8.402304 6.804363 6.607858 6.600026 6.859578 25 C 7.417908 5.607239 5.350871 5.237112 5.548919 26 C 3.205116 2.506558 1.523983 2.531169 3.006515 27 C 3.592673 3.568737 2.536958 3.623767 3.675457 28 C 4.221056 4.698755 3.806972 4.768905 4.683875 29 C 4.521350 5.054383 4.348103 5.121334 5.137503 30 C 4.214370 4.367900 3.843128 4.414494 4.679948 31 C 3.558726 3.090519 2.553833 3.112251 3.643570 32 H 3.132448 4.460836 5.181548 6.618656 7.568238 33 H 1.081515 2.856902 3.537622 4.810543 5.839985 34 H 4.348324 2.645094 1.931028 2.509861 3.072181 35 H 4.877060 2.762445 2.165316 1.092984 2.159909 36 H 8.138853 5.719199 5.868642 4.950109 5.679069 37 H 8.632507 6.514164 6.807200 6.304170 7.042579 38 H 10.122835 8.306506 8.554181 8.274280 8.860767 39 H 8.657193 7.268864 6.957047 7.080300 7.202280 40 H 6.864550 5.126782 4.638954 4.612795 4.771774 41 H 3.905907 3.820643 2.739645 3.875087 3.819096 42 H 5.344991 6.099399 5.431038 6.173128 6.106595 43 H 4.867586 5.044416 4.688194 5.085132 5.397142 44 H 2.736167 1.091211 2.188949 2.810631 4.234436 45 H 3.312050 1.091443 2.178593 2.765427 4.188950 46 H 6.001218 4.198181 2.769846 2.164863 1.091992 47 H 6.785717 4.710427 3.502156 2.169656 1.092018 48 H 5.788073 4.239795 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024283 2.501933 3.721218 1.401043 22 C 5.973088 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539912 4.939351 3.765104 2.455015 2.421146 25 C 4.155702 3.758867 2.487235 3.722156 1.400442 26 C 3.861026 6.236351 5.758853 10.319732 6.777572 27 C 4.886776 7.252661 6.585551 10.596688 7.417949 28 C 6.136827 8.537860 7.935596 11.943998 8.799309 29 C 6.574817 8.974337 8.560678 12.968158 9.573894 30 C 5.854477 8.179303 7.946964 12.750419 9.092518 31 C 4.506565 6.813938 6.585653 11.490612 7.752116 32 H 6.802510 8.040191 7.144446 9.017732 7.252864 33 H 5.688180 7.593842 7.199246 11.311100 8.077947 34 H 2.489654 4.245343 3.229475 7.127360 3.830093 35 H 2.120816 4.259075 4.328702 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818105 2.734916 2.724660 4.588575 2.160809 38 H 6.861882 5.068449 4.649429 2.673530 3.405619 39 H 6.185298 5.879604 4.636446 2.673579 3.405806 40 H 3.776263 4.027376 2.685756 4.597608 2.150683 41 H 4.924989 7.180651 6.337446 9.864250 6.984473 42 H 7.639959 10.041081 9.638795 13.993260 10.647315 43 H 6.488259 8.719941 8.630994 13.624740 9.850617 44 H 3.343068 5.069851 4.941494 9.816781 6.063063 45 H 2.571591 3.923338 3.505728 8.052955 4.429376 46 H 2.756875 4.791200 4.174178 8.554066 5.068724 47 H 2.695095 4.494711 4.395896 9.427054 5.581310 48 H 3.437674 5.711734 5.399214 10.229448 6.521071 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038304 9.086719 9.048640 7.955517 6.740544 27 C 8.739262 9.657355 9.422893 8.216243 7.123839 28 C 10.121169 11.043248 10.791139 9.566154 8.494216 29 C 10.854878 11.876030 11.752662 10.585989 9.433922 30 C 10.305445 11.423974 11.461895 10.391376 9.153680 31 C 8.942469 10.082141 10.175716 9.154143 7.887157 32 H 8.052838 8.508240 8.217646 7.430055 6.913260 33 H 9.089803 10.064340 10.128998 9.234406 8.167873 34 H 5.155298 6.041805 5.873064 4.756861 3.574009 35 H 6.798173 8.069723 8.394612 7.545768 6.169701 36 H 2.924856 4.245387 5.261170 5.279950 4.283634 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327038 9.130468 8.762332 7.500602 6.509447 42 H 11.934183 12.945740 12.796259 11.610218 10.478374 43 H 11.013360 12.183942 12.307574 11.286193 10.016482 44 H 7.009643 8.170390 8.489768 7.732874 6.498041 45 H 5.364697 6.456026 6.741548 6.029075 4.846579 46 H 6.425511 7.411197 7.280522 6.125452 4.894044 47 H 6.780656 7.934330 8.076051 7.110883 5.798619 48 H 7.825747 8.926609 8.916057 7.805495 6.523652 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463805 6.245559 7.015985 7.070928 33 H 3.044624 3.538557 3.906587 3.883847 3.429606 34 H 3.199762 3.616802 5.002700 5.884061 5.638998 35 H 2.742937 4.022165 4.969706 5.021674 4.065931 36 H 7.287405 8.326649 9.605400 10.008494 9.166985 37 H 8.326605 9.166350 10.530304 11.147916 10.474767 38 H 10.060644 10.676291 12.062413 12.863795 12.365125 39 H 8.192158 8.270664 9.572458 10.686728 10.632393 40 H 5.931070 6.198559 7.549415 8.541072 8.353913 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990336 4.917404 4.969035 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347500 3.694303 4.800451 5.516755 5.290106 47 H 4.007644 4.731054 5.656807 5.990282 5.435595 48 H 2.667870 3.178207 3.938812 4.281176 3.911133 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972138 4.165173 0.000000 34 H 4.434431 4.965675 4.924716 0.000000 35 H 2.796609 7.125238 4.720585 3.515379 0.000000 36 H 7.805719 8.861355 8.518349 5.286018 5.201890 37 H 9.093237 8.517868 9.254957 5.684329 6.805403 38 H 11.009690 9.276769 10.904664 7.065844 8.938822 39 H 9.467811 7.465394 9.520239 5.037391 8.088548 40 H 7.143670 6.519205 7.580901 2.783236 5.628337 41 H 3.371838 5.125042 4.127382 3.185704 4.516307 42 H 3.388287 7.774443 4.645859 6.937068 6.028442 43 H 2.134542 7.864233 3.942685 6.556791 4.534061 44 H 2.799573 5.165052 2.694553 3.631018 2.580165 45 H 4.099089 4.604309 3.798730 2.525937 3.094539 46 H 4.288560 7.319555 6.176978 2.624394 3.062927 47 H 4.442125 8.545723 6.759411 3.894362 2.514835 48 H 3.111803 7.776610 5.647068 3.725745 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709156 2.464212 0.000000 39 H 6.294364 4.960114 4.302248 0.000000 40 H 4.753638 4.298166 4.959714 2.479219 0.000000 41 H 8.257426 8.866807 10.172388 7.450294 5.536638 42 H 11.070703 12.231002 13.937844 11.671958 9.566200 43 H 9.655729 11.096970 13.091870 11.581471 9.261030 44 H 5.955915 7.009117 8.973001 8.261273 6.070333 45 H 4.829101 5.474517 7.277488 6.600834 4.538109 46 H 5.804378 6.861114 8.438411 6.353610 4.009430 47 H 5.388457 6.968927 8.867620 7.527676 5.133167 48 H 6.710674 8.105499 9.918315 8.071036 5.680834 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966340 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522791 6.479778 6.126901 4.755448 4.377552 47 H 4.896040 6.910784 6.020247 4.915510 4.848514 48 H 3.518273 5.183741 4.622185 4.442337 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359048 0.0722508 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941861511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3147 1760. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2875 1724. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000206 -0.000002963 -0.000001242 2 9 -0.000001035 -0.000001316 -0.000000269 3 9 0.000001034 0.000002928 0.000000923 4 8 0.000000384 0.000000905 0.000000246 5 7 -0.000002077 0.000000777 0.000000904 6 7 -0.000002053 0.000001440 0.000001169 7 7 -0.000002981 0.000002211 0.000001743 8 7 0.000000730 -0.000001006 -0.000000638 9 7 0.000001268 0.000001222 0.000000135 10 6 -0.000002629 0.000002213 0.000001710 11 6 -0.000002488 0.000001127 0.000001119 12 6 -0.000001366 -0.000000283 0.000000273 13 6 -0.000000032 0.000000001 0.000000013 14 6 0.000000530 -0.000001177 -0.000000571 15 6 0.000001882 -0.000000862 -0.000000892 16 6 0.000000196 -0.000001419 -0.000000798 17 6 0.000000119 -0.000002625 -0.000001172 18 6 0.000000382 -0.000001491 -0.000000634 19 6 0.000001183 0.000000769 0.000000021 20 6 0.000000619 -0.000000939 -0.000000523 21 6 0.000000202 -0.000001399 -0.000000640 22 6 0.000000404 -0.000000909 -0.000000497 23 6 0.000000917 0.000000199 -0.000000149 24 6 0.000001373 0.000000713 -0.000000126 25 6 0.000001237 0.000000101 -0.000000294 26 6 0.000000003 0.000000410 0.000000185 27 6 0.000000481 0.000001508 0.000000485 28 6 0.000000564 0.000001839 0.000000619 29 6 0.000000065 0.000001200 0.000000481 30 6 -0.000000458 0.000000103 0.000000144 31 6 -0.000000398 -0.000000294 0.000000037 32 1 -0.000002823 0.000002960 0.000002026 33 1 -0.000002589 0.000000804 0.000001078 34 1 0.000000514 0.000000555 0.000000073 35 1 0.000000123 -0.000001780 -0.000000760 36 1 0.000000060 -0.000003325 -0.000001371 37 1 -0.000000288 -0.000002251 -0.000000880 38 1 0.000000039 -0.000001284 -0.000000555 39 1 0.000001828 0.000001557 0.000000126 40 1 0.000001511 0.000000575 -0.000000227 41 1 0.000000870 0.000002051 0.000000601 42 1 0.000000131 0.000001518 0.000000585 43 1 -0.000000820 -0.000000461 0.000000038 44 1 -0.000001860 -0.000000899 0.000000151 45 1 -0.000001489 -0.000000571 0.000000203 46 1 0.000002269 -0.000000192 -0.000000726 47 1 0.000002302 -0.000001627 -0.000001322 48 1 0.000001964 -0.000000613 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000048 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 5.09D-11 DEPred=-2.05D-11 R=-2.49D+00 Trust test=-2.49D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.75149039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57978 0.42022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.453504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963096 7.947271 6.664777 2 9 0 -2.011660 10.803106 2.889800 3 9 0 2.350217 9.529755 -0.057557 4 8 0 1.107017 8.410647 4.441986 5 7 0 1.134266 11.170505 5.057579 6 7 0 2.182645 10.901161 5.861181 7 7 0 2.702113 12.555162 4.412917 8 7 0 -0.483041 7.355960 6.490643 9 7 0 3.712685 4.225276 12.039541 10 6 0 3.095583 11.755623 5.439656 11 6 0 1.462589 12.152679 4.199098 12 6 0 -0.086718 10.392873 5.137876 13 6 0 -0.045012 9.172776 4.182601 14 6 0 -1.330242 8.307891 4.366042 15 6 0 -1.303550 7.079317 3.446877 16 6 0 -1.463227 7.860758 5.798668 17 6 0 -2.194741 7.255805 8.035717 18 6 0 -0.876006 7.013126 7.769626 19 6 0 2.938098 4.698530 11.320630 20 6 0 0.107481 6.424510 8.696821 21 6 0 -0.143017 6.372099 10.074291 22 6 0 0.779582 5.803968 10.938434 23 6 0 1.975788 5.285955 10.427755 24 6 0 2.242455 5.340428 9.055427 25 6 0 1.310224 5.907646 8.199331 26 6 0 0.060972 9.664508 2.744029 27 6 0 1.175170 9.353299 1.965684 28 6 0 1.265660 9.842697 0.671706 29 6 0 0.286409 10.641223 0.103407 30 6 0 -0.830065 10.957742 0.870921 31 6 0 -0.920384 10.467545 2.162858 32 1 0 4.075939 11.808313 5.891446 33 1 0 0.775120 12.536826 3.457820 34 1 0 0.974032 7.975470 5.303705 35 1 0 -2.195518 8.928165 4.118712 36 1 0 -2.751268 7.051234 8.938249 37 1 0 -1.057140 6.792632 10.479302 38 1 0 0.584363 5.766524 12.004067 39 1 0 3.171487 4.937719 8.668020 40 1 0 1.505893 5.947336 7.134072 41 1 0 1.965532 8.736523 2.373444 42 1 0 0.399743 11.002915 -0.911411 43 1 0 -1.629378 11.578552 0.483792 44 1 0 -0.934933 11.038163 4.903623 45 1 0 -0.171345 10.052811 6.171532 46 1 0 -0.415592 6.478925 3.655456 47 1 0 -2.191392 6.465095 3.611104 48 1 0 -1.283099 7.385965 2.398708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828196 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660615 4.226025 4.800400 0.000000 5 N 5.455337 3.838111 5.507742 2.827812 0.000000 6 N 5.987477 5.141100 6.077853 3.061658 1.348118 7 N 7.641867 5.254449 5.409442 4.440967 2.188837 8 N 2.555512 5.213977 7.458664 2.799579 4.384075 9 N 9.343842 12.639372 13.279067 9.057023 10.179992 10 C 7.260307 5.787313 5.977409 4.017289 2.082093 11 C 6.584202 3.950445 5.078063 3.766727 1.345158 12 C 4.072584 2.987898 5.803116 2.416297 1.449815 13 C 4.022223 2.863043 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882768 2.440606 3.840129 15 C 3.723214 3.831234 5.624564 2.928057 5.027438 16 C 1.734139 4.173691 7.184934 2.957890 4.272073 17 C 1.716966 6.252785 9.556599 5.014994 5.939400 18 C 2.539540 6.282225 8.832142 4.118086 5.355389 19 C 8.188735 11.525834 12.375359 8.027977 9.185101 20 C 3.984525 7.575246 9.555708 4.800774 6.068183 21 C 4.696679 8.645378 10.901439 6.118915 7.058580 22 C 6.071699 9.877394 11.715810 7.007555 7.969315 23 C 6.755382 10.156745 11.317766 6.807929 8.010923 24 C 6.293537 9.271100 10.030382 5.656792 7.155465 25 C 4.977568 7.949311 9.076203 4.519285 6.131823 26 C 5.240817 2.369273 3.620454 2.355725 2.961841 27 C 6.417448 3.621024 2.346354 2.650530 3.586604 28 C 7.575745 4.072242 1.343883 4.036204 4.584345 29 C 7.801810 3.615427 2.349590 4.946932 5.053990 30 C 6.868881 2.344345 3.607688 4.795048 4.629467 31 C 5.549029 1.353487 4.062822 3.679077 3.618722 32 H 8.065587 6.861427 6.600045 4.739153 3.123391 33 H 6.732225 3.330852 4.886847 4.254890 2.134255 34 H 4.165847 4.768314 5.749159 0.974487 3.208505 35 H 2.834392 2.249318 6.202164 3.358433 4.122745 36 H 2.452841 7.155927 10.634507 6.078712 6.864792 37 H 4.417744 8.636871 11.407337 6.614434 7.305006 38 H 6.771126 10.732024 12.757858 8.028052 8.818112 39 H 7.120639 9.729111 9.894291 5.846591 7.485532 40 H 4.918520 7.346123 8.078746 3.670739 5.633065 41 H 6.582540 4.511701 2.585917 2.263208 3.717506 42 H 8.834267 4.505995 2.589134 5.989904 6.016349 43 H 7.291748 2.556625 4.508636 5.761144 5.359455 44 H 4.094963 2.295664 6.138470 3.359540 2.079135 45 H 3.531354 3.836595 6.740431 2.705964 2.048109 46 H 4.207354 4.672494 5.544703 2.582347 5.136043 47 H 3.480990 4.401241 6.593742 3.918551 5.940806 48 H 4.619177 3.528289 4.881604 3.307206 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480017 6.441573 0.000000 9 N 9.223914 11.339033 7.628602 0.000000 10 C 1.319563 1.359513 5.767856 10.032219 0.000000 11 C 2.201658 1.320655 5.660845 11.374497 2.088853 12 C 2.435474 3.602588 3.348117 10.005383 3.474940 13 C 3.281372 4.363517 2.969806 10.016464 4.256128 14 C 4.615287 5.856740 2.477469 10.048953 5.712044 15 C 5.708670 6.852989 3.164535 10.350944 6.722454 16 C 4.747666 6.427113 1.301697 8.885679 6.006797 17 C 6.097436 8.073850 2.308073 7.753218 7.414542 18 C 5.302294 7.401662 1.381215 6.860056 6.610111 19 C 8.297525 10.464171 6.488059 1.157923 9.187667 20 C 5.691007 7.916366 2.466483 5.385899 6.925218 21 C 6.608434 8.853033 3.731773 4.830890 7.807094 22 C 7.329970 9.584212 4.877063 3.508247 8.427492 23 C 7.240644 9.462939 5.082482 2.596093 8.245707 24 C 6.413153 8.591658 4.250743 3.508572 7.413256 25 C 5.582405 7.775844 2.869325 4.832122 6.708364 26 C 3.968305 4.256371 4.434238 11.372194 4.565965 27 C 4.311123 4.309574 5.216731 11.585257 4.639788 28 C 5.375115 4.839165 6.565199 12.913985 5.453554 29 C 6.067556 5.298175 7.223696 13.977662 6.132610 30 C 5.829435 5.251072 6.683901 13.809444 6.076238 31 C 4.847103 4.747989 5.348173 12.569014 5.340838 32 H 2.099620 2.152030 6.400530 9.769006 1.080735 33 H 3.229964 2.150778 6.133706 12.302726 3.150000 34 H 3.214218 4.975274 1.978806 8.181421 4.336938 35 H 5.108544 6.101513 3.321214 10.943654 6.142896 36 H 6.973792 8.972804 3.350893 7.706279 8.279922 37 H 6.978772 9.172773 4.068947 5.637100 8.202099 38 H 8.164193 10.401732 5.836395 3.487563 9.234015 39 H 6.664743 8.737944 4.893305 3.488212 7.543999 40 H 5.159324 7.245619 2.520730 5.647924 6.255746 41 H 4.110609 4.391356 4.985258 10.809132 4.449004 42 H 7.004077 6.004902 8.298794 14.987966 6.940474 43 H 6.626212 5.929047 7.431462 14.701824 6.849613 44 H 3.264196 3.971169 4.035028 10.905829 4.128819 45 H 2.521365 4.196576 2.733495 9.136705 3.756066 46 H 5.583210 6.871280 2.968505 9.613245 6.584472 47 H 6.623725 7.853548 3.464657 10.531547 7.699702 48 H 6.029652 6.830779 4.169523 11.309000 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435035 2.956861 2.518808 1.506662 2.483359 17 C 7.216307 4.762608 4.810678 3.914174 4.677909 18 C 6.680771 4.355659 4.268652 3.669759 4.344346 19 C 10.414302 8.933169 8.936962 8.922585 9.255038 20 C 7.407952 5.334014 5.287192 4.936579 5.475554 21 C 8.397081 6.366944 6.524217 6.143362 6.765325 22 C 9.283926 7.446811 7.594083 7.342842 7.879682 23 C 9.285012 7.636581 7.628432 7.536996 7.918515 24 C 8.402315 6.804370 6.607861 6.600026 6.859572 25 C 7.417918 5.607246 5.350874 5.237112 5.548914 26 C 3.205113 2.506558 1.523983 2.531169 3.006515 27 C 3.592670 3.568737 2.536957 3.623767 3.675457 28 C 4.221053 4.698755 3.806972 4.768905 4.683875 29 C 4.521347 5.054383 4.348103 5.121334 5.137503 30 C 4.214368 4.367900 3.843128 4.414494 4.679948 31 C 3.558724 3.090519 2.553833 3.112251 3.643571 32 H 3.132448 4.460835 5.181549 6.618656 7.568238 33 H 1.081515 2.856902 3.537620 4.810542 5.839982 34 H 4.348324 2.645095 1.931028 2.509860 3.072179 35 H 4.877059 2.762445 2.165316 1.092984 2.159909 36 H 8.138850 5.719196 5.868641 4.950109 5.679071 37 H 8.632503 6.514160 6.807197 6.304169 7.042579 38 H 10.122835 8.306505 8.554180 8.274279 8.860765 39 H 8.657208 7.268874 6.957051 7.080300 7.202273 40 H 6.864563 5.126793 4.638960 4.612794 4.771767 41 H 3.905904 3.820643 2.739645 3.875087 3.819096 42 H 5.344988 6.099399 5.431038 6.173128 6.106595 43 H 4.867584 5.044416 4.688194 5.085132 5.397143 44 H 2.736168 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188950 46 H 6.001216 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024283 2.501933 3.721218 1.401043 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939351 3.765104 2.455015 2.421146 25 C 4.155702 3.758867 2.487234 3.722156 1.400442 26 C 3.861026 6.236350 5.758853 10.319733 6.777572 27 C 4.886776 7.252661 6.585550 10.596688 7.417949 28 C 6.136827 8.537860 7.935595 11.943998 8.799309 29 C 6.574816 8.974336 8.560678 12.968159 9.573894 30 C 5.854476 8.179302 7.946964 12.750420 9.092518 31 C 4.506565 6.813937 6.585653 11.490614 7.752116 32 H 6.802510 8.040190 7.144448 9.017746 7.252870 33 H 5.688178 7.593840 7.199246 11.311107 8.077950 34 H 2.489654 4.245342 3.229475 7.127361 3.830094 35 H 2.120816 4.259075 4.328702 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818105 2.734917 2.724660 4.588576 2.160809 38 H 6.861881 5.068449 4.649429 2.673530 3.405619 39 H 6.185298 5.879603 4.636446 2.673579 3.405806 40 H 3.776262 4.027374 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337446 9.864250 6.984473 42 H 7.639959 10.041080 9.638794 13.993261 10.647316 43 H 6.488259 8.719940 8.630994 13.624742 9.850618 44 H 3.343067 5.069848 4.941494 9.816786 6.063066 45 H 2.571591 3.923336 3.505729 8.052961 4.429379 46 H 2.756875 4.791201 4.174176 8.554060 5.068720 47 H 2.695096 4.494713 4.395894 9.427048 5.581307 48 H 3.437674 5.711734 5.399213 10.229443 6.521068 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038303 9.086718 9.048641 7.955520 6.740546 27 C 8.739261 9.657354 9.422894 8.216245 7.123841 28 C 10.121167 11.043247 10.791139 9.566155 8.494218 29 C 10.854877 11.876029 11.752662 10.585991 9.433924 30 C 10.305444 11.423973 11.461896 10.391378 9.153682 31 C 8.942469 10.082141 10.175717 9.154146 7.887160 32 H 8.052838 8.508244 8.217657 7.430072 6.913275 33 H 9.089803 10.064342 10.129005 9.234415 8.167881 34 H 5.155296 6.041804 5.873065 4.756864 3.574012 35 H 6.798173 8.069724 8.394613 7.545768 6.169701 36 H 2.924857 4.245388 5.261169 5.279949 4.283633 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327036 9.130466 8.762332 7.500604 6.509449 42 H 11.934182 12.945739 12.796259 11.610220 10.478375 43 H 11.013360 12.183942 12.307575 11.286196 10.016485 44 H 7.009642 8.170391 8.489772 7.732881 6.498047 45 H 5.364697 6.456027 6.741553 6.029083 4.846587 46 H 6.425508 7.411193 7.280516 6.125445 4.894037 47 H 6.780655 7.934327 8.076045 7.110875 5.798611 48 H 7.825745 8.926606 8.916053 7.805489 6.523647 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463805 6.245558 7.015984 7.070928 33 H 3.044620 3.538552 3.906582 3.883842 3.429602 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742937 4.022165 4.969705 5.021674 4.065931 36 H 7.287404 8.326649 9.605400 10.008493 9.166984 37 H 8.326602 9.166347 10.530301 11.147914 10.474764 38 H 10.060643 10.676288 12.062411 12.863793 12.365124 39 H 8.192162 8.270667 9.572462 10.686731 10.632396 40 H 5.931074 6.198564 7.549418 8.541075 8.353917 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347500 3.694304 4.800452 5.516755 5.290107 47 H 4.007644 4.731054 5.656807 5.990282 5.435595 48 H 2.667870 3.178207 3.938812 4.281176 3.911133 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434431 4.965678 4.924716 0.000000 35 H 2.796609 7.125238 4.720583 3.515378 0.000000 36 H 7.805718 8.861352 8.518347 5.286017 5.201890 37 H 9.093235 8.517862 9.254953 5.684326 6.805403 38 H 11.009689 9.276769 10.904665 7.065842 8.938822 39 H 9.467815 7.465418 9.520251 5.037395 8.088548 40 H 7.143674 6.519226 7.580912 2.783243 5.628337 41 H 3.371838 5.125042 4.127378 3.185704 4.516307 42 H 3.388287 7.774442 4.645855 6.937068 6.028441 43 H 2.134542 7.864233 3.942682 6.556791 4.534061 44 H 2.799573 5.165052 2.694554 3.631019 2.580165 45 H 4.099089 4.604308 3.798731 2.525937 3.094540 46 H 4.288561 7.319555 6.176975 2.624391 3.062927 47 H 4.442126 8.545723 6.759409 3.894360 2.514835 48 H 3.111803 7.776610 5.647065 3.725743 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304732 0.000000 38 H 4.709157 2.464212 0.000000 39 H 6.294362 4.960114 4.302248 0.000000 40 H 4.753637 4.298166 4.959714 2.479219 0.000000 41 H 8.257425 8.866803 10.172386 7.450298 5.536643 42 H 11.070702 12.230999 13.937842 11.671961 9.566203 43 H 9.655728 11.096968 13.091870 11.581475 9.261033 44 H 5.955911 7.009113 8.973000 8.261282 6.070341 45 H 4.829098 5.474512 7.277487 6.600845 4.538120 46 H 5.804379 6.861113 8.438408 6.353601 4.009421 47 H 5.388460 6.968928 8.867618 7.527666 5.133157 48 H 6.710675 8.105498 9.918313 8.071030 5.680827 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522791 6.479779 6.126902 4.755448 4.377552 47 H 4.896040 6.910784 6.020247 4.915510 4.848515 48 H 3.518273 5.183741 4.622185 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359049 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941881649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2215 1095. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3299 1951. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 -0.000003034 -0.000001267 2 9 -0.000001013 -0.000001300 -0.000000256 3 9 0.000001054 0.000002907 0.000000887 4 8 0.000000401 0.000000821 0.000000280 5 7 -0.000002041 0.000000758 0.000000804 6 7 -0.000002027 0.000001433 0.000001249 7 7 -0.000002970 0.000002156 0.000001695 8 7 0.000000746 -0.000000849 -0.000000734 9 7 0.000001296 0.000001238 0.000000160 10 6 -0.000002599 0.000002209 0.000001669 11 6 -0.000002544 0.000001288 0.000001247 12 6 -0.000001445 -0.000000341 0.000000261 13 6 -0.000000084 0.000000044 -0.000000004 14 6 0.000000565 -0.000001135 -0.000000523 15 6 0.000001861 -0.000000873 -0.000000879 16 6 0.000000122 -0.000001432 -0.000000896 17 6 0.000000078 -0.000002606 -0.000001186 18 6 0.000000288 -0.000001592 -0.000000465 19 6 0.000001057 0.000000823 -0.000000088 20 6 0.000000637 -0.000000931 -0.000000563 21 6 0.000000196 -0.000001475 -0.000000559 22 6 0.000000464 -0.000000962 -0.000000524 23 6 0.000000948 0.000000197 -0.000000135 24 6 0.000001380 0.000000743 -0.000000007 25 6 0.000001317 0.000000118 -0.000000291 26 6 -0.000000006 0.000000411 0.000000132 27 6 0.000000442 0.000001504 0.000000500 28 6 0.000000535 0.000001842 0.000000669 29 6 0.000000079 0.000001209 0.000000449 30 6 -0.000000452 0.000000126 0.000000165 31 6 -0.000000371 -0.000000347 0.000000060 32 1 -0.000002821 0.000002948 0.000002017 33 1 -0.000002576 0.000000815 0.000001099 34 1 0.000000534 0.000000582 0.000000053 35 1 0.000000139 -0.000001786 -0.000000752 36 1 0.000000068 -0.000003328 -0.000001375 37 1 -0.000000308 -0.000002285 -0.000000883 38 1 0.000000023 -0.000001307 -0.000000582 39 1 0.000001835 0.000001595 0.000000121 40 1 0.000001527 0.000000593 -0.000000236 41 1 0.000000858 0.000002047 0.000000589 42 1 0.000000131 0.000001522 0.000000586 43 1 -0.000000820 -0.000000445 0.000000038 44 1 -0.000001840 -0.000000904 0.000000158 45 1 -0.000001488 -0.000000555 0.000000182 46 1 0.000002262 -0.000000194 -0.000000736 47 1 0.000002308 -0.000001628 -0.000001330 48 1 0.000001964 -0.000000619 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001258 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 0.000000038 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -6.28D-11 DEPred=-6.45D-12 R= 9.72D+00 Trust test= 9.72D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.04999927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.175111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963108 7.947243 6.664766 2 9 0 -2.011653 10.803120 2.889812 3 9 0 2.350204 9.529748 -0.057566 4 8 0 1.107011 8.410632 4.441978 5 7 0 1.134280 11.170489 5.057582 6 7 0 2.182662 10.901132 5.861176 7 7 0 2.702132 12.555142 4.412922 8 7 0 -0.483045 7.355964 6.490642 9 7 0 3.712698 4.225323 12.039552 10 6 0 3.095603 11.755592 5.439653 11 6 0 1.462604 12.152668 4.199107 12 6 0 -0.086709 10.392864 5.137880 13 6 0 -0.045013 9.172770 4.182599 14 6 0 -1.330249 8.307893 4.366040 15 6 0 -1.303568 7.079323 3.446869 16 6 0 -1.463233 7.860754 5.798665 17 6 0 -2.194752 7.255779 8.035707 18 6 0 -0.876012 7.013118 7.769622 19 6 0 2.938108 4.698567 11.320639 20 6 0 0.107478 6.424512 8.696819 21 6 0 -0.143034 6.372078 10.074286 22 6 0 0.779570 5.803958 10.938432 23 6 0 1.975794 5.285979 10.427760 24 6 0 2.242474 5.340476 9.055436 25 6 0 1.310239 5.907683 8.199336 26 6 0 0.060970 9.664507 2.744029 27 6 0 1.175163 9.353293 1.965679 28 6 0 1.265652 9.842695 0.671703 29 6 0 0.286406 10.641231 0.103410 30 6 0 -0.830064 10.957756 0.870929 31 6 0 -0.920383 10.467554 2.162865 32 1 0 4.075961 11.808272 5.891438 33 1 0 0.775133 12.536825 3.457837 34 1 0 0.974028 7.975459 5.303700 35 1 0 -2.195521 8.928174 4.118716 36 1 0 -2.751281 7.051198 8.938234 37 1 0 -1.057171 6.792583 10.479293 38 1 0 0.584340 5.766496 12.004063 39 1 0 3.171520 4.937793 8.668034 40 1 0 1.505919 5.947390 7.134080 41 1 0 1.965521 8.736510 2.373433 42 1 0 0.399738 11.002927 -0.911407 43 1 0 -1.629373 11.578573 0.483805 44 1 0 -0.934920 11.038160 4.903632 45 1 0 -0.171335 10.052799 6.171534 46 1 0 -0.415613 6.478924 3.655442 47 1 0 -2.191414 6.465106 3.611096 48 1 0 -1.283118 7.385976 2.398702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828207 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660621 4.226025 4.800400 0.000000 5 N 5.455359 3.838109 5.507743 2.827813 0.000000 6 N 5.987500 5.141098 6.077851 3.061656 1.348118 7 N 7.641889 5.254447 5.409447 4.440970 2.188837 8 N 2.555512 5.213972 7.458664 2.799577 4.384063 9 N 9.343843 12.639357 13.279066 9.057017 10.179955 10 C 7.260331 5.787310 5.977408 4.017289 2.082093 11 C 6.584223 3.950443 5.078072 3.766732 1.345158 12 C 4.072605 2.987897 5.803117 2.416297 1.449815 13 C 4.022231 2.863042 4.882980 1.405451 2.479357 14 C 2.842611 2.978208 5.882767 2.440606 3.840129 15 C 3.723200 3.831235 5.624562 2.928057 5.027439 16 C 1.734139 4.173692 7.184934 2.957891 4.272075 17 C 1.716966 6.252790 9.556601 5.014999 5.939414 18 C 2.539540 6.282224 8.832144 4.118087 5.355387 19 C 8.188735 11.525821 12.375358 8.027971 9.185067 20 C 3.984526 7.575240 9.555709 4.800772 6.068169 21 C 4.696679 8.645377 10.901447 6.118923 7.058584 22 C 6.071699 9.877390 11.715817 7.007559 7.969309 23 C 6.755383 10.156734 11.317766 6.807924 8.010894 24 C 6.293538 9.271084 10.030374 5.656777 7.155417 25 C 4.977570 7.949297 9.076195 4.519270 6.131779 26 C 5.240823 2.369273 3.620454 2.355725 2.961841 27 C 6.417451 3.621024 2.346354 2.650530 3.586605 28 C 7.575748 4.072242 1.343883 4.036204 4.584346 29 C 7.801814 3.615427 2.349590 4.946932 5.053991 30 C 6.868887 2.344345 3.607688 4.795048 4.629466 31 C 5.549037 1.353487 4.062822 3.679077 3.618721 32 H 8.065610 6.861424 6.600042 4.739151 3.123391 33 H 6.732244 3.330851 4.886862 4.254897 2.134255 34 H 4.165854 4.768313 5.749160 0.974487 3.208500 35 H 2.834393 2.249319 6.202164 3.358432 4.122745 36 H 2.452840 7.155933 10.634509 6.078717 6.864809 37 H 4.417742 8.636878 11.407351 6.614449 7.305030 38 H 6.771125 10.732023 12.757869 8.028061 8.818116 39 H 7.120641 9.729090 9.894276 5.846568 7.485466 40 H 4.918523 7.346104 8.078730 3.670709 5.633003 41 H 6.582542 4.511700 2.585917 2.263208 3.717509 42 H 8.834270 4.505995 2.589134 5.989904 6.016349 43 H 7.291754 2.556625 4.508636 5.761144 5.359453 44 H 4.094985 2.295663 6.138471 3.359540 2.079134 45 H 3.531379 3.836594 6.740432 2.705965 2.048109 46 H 4.207341 4.672494 5.544700 2.582347 5.136044 47 H 3.480968 4.401242 6.593739 3.918551 5.940807 48 H 4.619165 3.528289 4.881602 3.307207 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480004 6.441562 0.000000 9 N 9.223869 11.338986 7.628602 0.000000 10 C 1.319563 1.359513 5.767844 10.032170 0.000000 11 C 2.201658 1.320655 5.660835 11.374458 2.088853 12 C 2.435475 3.602588 3.348105 10.005355 3.474940 13 C 3.281370 4.363518 2.969801 10.016453 4.256128 14 C 4.615285 5.856741 2.477470 10.048954 5.712043 15 C 5.708669 6.852991 3.164545 10.350964 6.722454 16 C 4.747668 6.427116 1.301697 8.885679 6.006799 17 C 6.097452 8.073864 2.308073 7.753219 7.414558 18 C 5.302292 7.401660 1.381215 6.860056 6.610109 19 C 8.297484 10.464129 6.488059 1.157923 9.187622 20 C 5.690991 7.916352 2.466483 5.385899 6.925203 21 C 6.608441 8.853039 3.731775 4.830889 7.807101 22 C 7.329964 9.584206 4.877064 3.508246 8.427487 23 C 7.240609 9.462905 5.082482 2.596093 8.245670 24 C 6.413094 8.591602 4.250743 3.508572 7.413193 25 C 5.582351 7.775796 2.869324 4.832122 6.708310 26 C 3.968303 4.256373 4.434235 11.372186 4.565964 27 C 4.311120 4.309578 5.216729 11.585252 4.639787 28 C 5.375112 4.839169 6.565198 12.913981 5.453553 29 C 6.067553 5.298177 7.223695 13.977655 6.132607 30 C 5.829433 5.251072 6.683898 13.809434 6.076235 31 C 4.847100 4.747988 5.348169 12.569003 5.340836 32 H 2.099620 2.152030 6.400518 9.768950 1.080735 33 H 3.229964 2.150778 6.133698 12.302691 3.150000 34 H 3.214208 4.975271 1.978805 8.181414 4.336931 35 H 5.108543 6.101513 3.321213 10.943651 6.142895 36 H 6.973813 8.972823 3.350893 7.706281 8.279943 37 H 6.978803 9.172802 4.068950 5.637099 8.202132 38 H 8.164200 10.401738 5.836396 3.487563 9.234023 39 H 6.664660 8.737866 4.893304 3.488212 7.543910 40 H 5.159246 7.245551 2.520728 5.647924 6.255668 41 H 4.110607 4.391362 4.985257 10.809130 4.449005 42 H 7.004074 6.004903 8.298793 14.987960 6.940472 43 H 6.626209 5.929045 7.431459 14.701813 6.849610 44 H 3.264197 3.971168 4.035017 10.905799 4.128819 45 H 2.521367 4.196576 2.733480 9.136674 3.756067 46 H 5.583208 6.871283 2.968519 9.613270 6.584472 47 H 6.623724 7.853550 3.464670 10.531573 7.699701 48 H 6.029650 6.830781 4.169532 11.309019 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755018 2.547397 1.559966 0.000000 15 C 5.827212 3.914054 2.551035 1.534591 0.000000 16 C 5.435037 2.956862 2.518809 1.506662 2.483359 17 C 7.216319 4.762619 4.810683 3.914174 4.677903 18 C 6.680769 4.355657 4.268652 3.669760 4.344350 19 C 10.414266 8.933143 8.936952 8.922586 9.255056 20 C 7.407938 5.334002 5.287188 4.936581 5.475564 21 C 8.397084 6.366946 6.524221 6.143365 6.765330 22 C 9.283919 7.446805 7.594084 7.342844 7.879692 23 C 9.284982 7.636558 7.628423 7.536997 7.918532 24 C 8.402267 6.804334 6.607845 6.600026 6.859594 25 C 7.417876 5.607212 5.350858 5.237112 5.548934 26 C 3.205117 2.506558 1.523983 2.531168 3.006514 27 C 3.592677 3.568737 2.536957 3.623766 3.675455 28 C 4.221060 4.698755 3.806972 4.768904 4.683873 29 C 4.521352 5.054383 4.348103 5.121333 5.137502 30 C 4.214369 4.367899 3.843128 4.414494 4.679948 31 C 3.558725 3.090519 2.553833 3.112251 3.643570 32 H 3.132447 4.460836 5.181547 6.618655 7.568237 33 H 1.081515 2.856902 3.537625 4.810545 5.839988 34 H 4.348322 2.645091 1.931027 2.509862 3.072186 35 H 4.877059 2.762445 2.165316 1.092984 2.159909 36 H 8.138867 5.719210 5.868647 4.950108 5.679063 37 H 8.632526 6.514178 6.807210 6.304172 7.042579 38 H 10.122839 8.306506 8.554185 8.274281 8.860771 39 H 8.657142 7.268826 6.957028 7.080299 7.202300 40 H 6.864504 5.126745 4.638934 4.612794 4.771794 41 H 3.905912 3.820644 2.739645 3.875086 3.819094 42 H 5.344992 6.099399 5.431038 6.173128 6.106594 43 H 4.867584 5.044415 4.688194 5.085133 5.397143 44 H 2.736166 1.091211 2.188950 2.810631 4.234436 45 H 3.312050 1.091443 2.178593 2.765427 4.188951 46 H 6.001220 4.198181 2.769846 2.164863 1.091992 47 H 6.785718 4.710428 3.502156 2.169656 1.092018 48 H 5.788074 4.239795 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224407 1.367025 0.000000 19 C 7.737146 6.608809 5.702138 0.000000 20 C 3.595723 2.535416 1.474247 4.227976 0.000000 21 C 4.715933 3.024282 2.501933 3.721218 1.401043 22 C 5.973088 4.402293 3.774173 2.455047 2.421079 23 C 6.315449 5.195718 4.263978 1.438170 2.789806 24 C 5.539912 4.939353 3.765104 2.455015 2.421147 25 C 4.155702 3.758869 2.487235 3.722156 1.400442 26 C 3.861026 6.236354 5.758853 10.319725 6.777570 27 C 4.886776 7.252663 6.585551 10.596684 7.417948 28 C 6.136827 8.537862 7.935596 11.943994 8.799309 29 C 6.574816 8.974339 8.560679 12.968153 9.573892 30 C 5.854477 8.179306 7.946964 12.750411 9.092515 31 C 4.506566 6.813941 6.585653 11.490604 7.752112 32 H 6.802512 8.040206 7.144446 9.017696 7.252854 33 H 5.688181 7.593850 7.199244 11.311075 8.077938 34 H 2.489656 4.245347 3.229477 7.127355 3.830092 35 H 2.120816 4.259075 4.328701 9.803643 5.703609 36 H 3.488746 1.079877 2.209918 6.601505 2.936583 37 H 4.818107 2.734913 2.724660 4.588575 2.160809 38 H 6.861882 5.068447 4.649428 2.673530 3.405619 39 H 6.185298 5.879606 4.636446 2.673579 3.405806 40 H 3.776262 4.027378 2.685757 4.597608 2.150683 41 H 4.924988 7.180653 6.337448 9.864248 6.984473 42 H 7.639959 10.041082 9.638795 13.993256 10.647314 43 H 6.488260 8.719944 8.630994 13.624732 9.850614 44 H 3.343068 5.069859 4.941491 9.816759 6.063053 45 H 2.571593 3.923350 3.505725 8.052932 4.429364 46 H 2.756876 4.791196 4.174183 8.554084 5.068734 47 H 2.695095 4.494703 4.395900 9.427072 5.581320 48 H 3.437674 5.711729 5.399217 10.229461 6.521078 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407069 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038308 9.086720 9.048635 7.955506 6.740533 27 C 8.739267 9.657358 9.422891 8.216234 7.123830 28 C 10.121174 11.043252 10.791136 9.566146 8.494208 29 C 10.854882 11.876032 11.752658 10.585980 9.433914 30 C 10.305447 11.423973 11.461889 10.391365 9.153670 31 C 8.942471 10.082140 10.175709 9.154132 7.887147 32 H 8.052847 8.508239 8.217617 7.430003 6.913217 33 H 9.089805 10.064335 10.128978 9.234374 8.167845 34 H 5.155304 6.041808 5.873060 4.756850 3.573996 35 H 6.798173 8.069723 8.394611 7.545766 6.169699 36 H 2.924855 4.245387 5.261172 5.279953 4.283637 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327045 9.130473 8.762331 7.500594 6.509439 42 H 11.934187 12.945742 12.796255 11.610210 10.478366 43 H 11.013361 12.183941 12.307567 11.286182 10.016473 44 H 7.009642 8.170383 8.489749 7.732847 6.498015 45 H 5.364698 6.456019 6.741527 6.029042 4.846548 46 H 6.425517 7.411207 7.280538 6.125473 4.894063 47 H 6.780659 7.934338 8.076068 7.110906 5.798641 48 H 7.825751 8.926615 8.916069 7.805510 6.523666 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533721 5.463802 6.245555 7.015980 7.070924 33 H 3.044629 3.538564 3.906595 3.883852 3.429608 34 H 3.199762 3.616803 5.002700 5.884061 5.638998 35 H 2.742937 4.022164 4.969705 5.021674 4.065931 36 H 7.287409 8.326652 9.605402 10.008496 9.166989 37 H 8.326614 9.166360 10.530314 11.147925 10.474774 38 H 10.060648 10.676297 12.062419 12.863799 12.365127 39 H 8.192142 8.270649 9.572445 10.686714 10.632378 40 H 5.931053 6.198543 7.549401 8.541058 8.353899 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969036 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347499 3.694301 4.800449 5.516753 5.290106 47 H 4.007643 4.731052 5.656805 5.990281 5.435595 48 H 2.667869 3.178205 3.938810 4.281174 3.911132 31 32 33 34 35 31 C 0.000000 32 H 6.376773 0.000000 33 H 2.972140 4.165173 0.000000 34 H 4.434430 4.965670 4.924716 0.000000 35 H 2.796609 7.125237 4.720584 3.515380 0.000000 36 H 7.805723 8.861375 8.518360 5.286022 5.201891 37 H 9.093245 8.517898 9.254972 5.684341 6.805404 38 H 11.009692 9.276780 10.904666 7.065850 8.938821 39 H 9.467795 7.465318 9.520195 5.037373 8.088545 40 H 7.143655 6.519142 7.580862 2.783211 5.628335 41 H 3.371838 5.125040 4.127391 3.185705 4.516306 42 H 3.388287 7.774438 4.645864 6.937068 6.028441 43 H 2.134543 7.864228 3.942685 6.556791 4.534062 44 H 2.799573 5.165052 2.694551 3.631015 2.580165 45 H 4.099088 4.604309 3.798729 2.525932 3.094540 46 H 4.288560 7.319553 6.176981 2.624399 3.062926 47 H 4.442126 8.545722 6.759413 3.894367 2.514835 48 H 3.111803 7.776608 5.647071 3.725750 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304724 0.000000 38 H 4.709154 2.464211 0.000000 39 H 6.294368 4.960114 4.302248 0.000000 40 H 4.753643 4.298166 4.959714 2.479219 0.000000 41 H 8.257428 8.866819 10.172397 7.450280 5.536622 42 H 11.070705 12.231010 13.937849 11.671945 9.566187 43 H 9.655733 11.096976 13.091871 11.581456 9.261017 44 H 5.955926 7.009127 8.972999 8.261237 6.070299 45 H 4.829116 5.474532 7.277487 6.600793 4.538067 46 H 5.804372 6.861116 8.438419 6.353635 4.009456 47 H 5.388446 6.968922 8.867623 7.527706 5.133197 48 H 6.710668 8.105499 9.918320 8.071055 5.680851 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966341 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522789 6.479777 6.126901 4.755448 4.377553 47 H 4.896038 6.910783 6.020248 4.915510 4.848515 48 H 3.518272 5.183739 4.622185 4.442337 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359046 0.0722509 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8945061451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000010 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1360 255. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000074 -0.000002890 -0.000001234 2 9 -0.000001026 -0.000001337 -0.000000271 3 9 0.000001009 0.000002931 0.000000953 4 8 0.000000447 0.000000869 0.000000248 5 7 -0.000002027 0.000000704 0.000001008 6 7 -0.000002150 0.000001484 0.000001090 7 7 -0.000002874 0.000002279 0.000001785 8 7 0.000000664 -0.000001085 -0.000000334 9 7 0.000001250 0.000001217 0.000000116 10 6 -0.000002655 0.000002196 0.000001681 11 6 -0.000002523 0.000001018 0.000001138 12 6 -0.000001288 -0.000000233 0.000000299 13 6 -0.000000062 0.000000044 0.000000138 14 6 0.000000554 -0.000001161 -0.000000702 15 6 0.000001871 -0.000000867 -0.000000871 16 6 0.000000434 -0.000001596 -0.000000555 17 6 0.000000193 -0.000002652 -0.000001107 18 6 0.000000565 -0.000001398 -0.000001141 19 6 0.000001302 0.000000715 0.000000137 20 6 0.000000588 -0.000000935 -0.000000475 21 6 0.000000171 -0.000001354 -0.000000753 22 6 0.000000303 -0.000000859 -0.000000433 23 6 0.000000905 0.000000204 -0.000000207 24 6 0.000001348 0.000000730 -0.000000281 25 6 0.000001183 0.000000112 -0.000000300 26 6 -0.000000053 0.000000419 0.000000226 27 6 0.000000623 0.000001463 0.000000395 28 6 0.000000554 0.000001875 0.000000541 29 6 0.000000030 0.000001203 0.000000518 30 6 -0.000000387 0.000000076 0.000000119 31 6 -0.000000535 -0.000000183 -0.000000048 32 1 -0.000002811 0.000002970 0.000002029 33 1 -0.000002624 0.000000840 0.000001010 34 1 0.000000480 0.000000562 0.000000071 35 1 0.000000080 -0.000001746 -0.000000786 36 1 0.000000046 -0.000003331 -0.000001351 37 1 -0.000000264 -0.000002256 -0.000000873 38 1 0.000000052 -0.000001301 -0.000000506 39 1 0.000001854 0.000001541 0.000000141 40 1 0.000001506 0.000000567 -0.000000158 41 1 0.000000880 0.000002040 0.000000628 42 1 0.000000132 0.000001505 0.000000609 43 1 -0.000000812 -0.000000479 0.000000058 44 1 -0.000001882 -0.000000911 0.000000135 45 1 -0.000001514 -0.000000574 0.000000182 46 1 0.000002274 -0.000000187 -0.000000720 47 1 0.000002293 -0.000001625 -0.000001318 48 1 0.000001969 -0.000000605 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001256 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 0.000000067 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -2.73D-12 DEPred=-7.18D-12 R= 3.80D-01 Trust test= 3.80D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.12912860D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95441 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15808 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23653 -0.00000 0.00000 0.00002 0.00002 1.23656 D6 -0.88331 0.00000 0.00000 0.00002 0.00002 -0.88329 D7 -2.98148 -0.00000 0.00000 0.00002 0.00002 -2.98145 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 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0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.197652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947329 6.664799 2 9 0 -2.011675 10.803077 2.889777 3 9 0 2.350239 9.529767 -0.057544 4 8 0 1.107027 8.410675 4.442001 5 7 0 1.134241 11.170533 5.057576 6 7 0 2.182609 10.901212 5.861199 7 7 0 2.702084 12.555195 4.412916 8 7 0 -0.483035 7.355954 6.490643 9 7 0 3.712662 4.225186 12.039515 10 6 0 3.095546 11.755677 5.439674 11 6 0 1.462568 12.152695 4.199083 12 6 0 -0.086738 10.392891 5.137868 13 6 0 -0.045011 9.172787 4.182603 14 6 0 -1.330231 8.307886 4.366044 15 6 0 -1.303517 7.079304 3.446891 16 6 0 -1.463217 7.860768 5.798674 17 6 0 -2.194720 7.255861 8.035739 18 6 0 -0.875995 7.013145 7.769635 19 6 0 2.938082 4.698461 11.320611 20 6 0 0.107486 6.424509 8.696823 21 6 0 -0.142988 6.372134 10.074299 22 6 0 0.779604 5.803980 10.938435 23 6 0 1.975780 5.285910 10.427744 24 6 0 2.242424 5.340348 9.055409 25 6 0 1.310200 5.907589 8.199320 26 6 0 0.060975 9.664509 2.744027 27 6 0 1.175183 9.353310 1.965692 28 6 0 1.265673 9.842699 0.671710 29 6 0 0.286414 10.641205 0.103398 30 6 0 -0.830070 10.957714 0.870903 31 6 0 -0.920390 10.467526 2.162844 32 1 0 4.075894 11.808384 5.891480 33 1 0 0.775108 12.536823 3.457787 34 1 0 0.974039 7.975491 5.303716 35 1 0 -2.195514 8.928146 4.118702 36 1 0 -2.751241 7.051312 8.938279 37 1 0 -1.057087 6.792712 10.479319 38 1 0 0.584403 5.766563 12.004072 39 1 0 3.171433 4.937595 8.667993 40 1 0 1.505850 5.947253 7.134057 41 1 0 1.965551 8.736549 2.373461 42 1 0 0.399747 11.002890 -0.911422 43 1 0 -1.629390 11.578508 0.483764 44 1 0 -0.934956 11.038170 4.903602 45 1 0 -0.171371 10.052838 6.171526 46 1 0 -0.415553 6.478924 3.655483 47 1 0 -2.191353 6.465074 3.611116 48 1 0 -1.283059 7.385943 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828173 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660605 4.226025 4.800401 0.000000 5 N 5.455291 3.838119 5.507742 2.827807 0.000000 6 N 5.987424 5.141109 6.077868 3.061663 1.348118 7 N 7.641820 5.254464 5.409438 4.440957 2.188837 8 N 2.555513 5.213985 7.458664 2.799584 4.384094 9 N 9.343841 12.639398 13.279067 9.057034 10.180058 10 C 7.260256 5.787325 5.977422 4.017288 2.082093 11 C 6.584160 3.950457 5.078050 3.766715 1.345158 12 C 4.072542 2.987900 5.803115 2.416296 1.449815 13 C 4.022205 2.863042 4.882981 1.405451 2.479355 14 C 2.842613 2.978205 5.882770 2.440607 3.840129 15 C 3.723241 3.831233 5.624568 2.928056 5.027437 16 C 1.734138 4.173689 7.184935 2.957890 4.272068 17 C 1.716966 6.252774 9.556597 5.014986 5.939368 18 C 2.539539 6.282227 8.832140 4.118083 5.355389 19 C 8.188734 11.525858 12.375359 8.027987 9.185161 20 C 3.984525 7.575255 9.555706 4.800776 6.068203 21 C 4.696681 8.645381 10.901426 6.118903 7.058574 22 C 6.071700 9.877404 11.715799 7.007547 7.969327 23 C 6.755381 10.156765 11.317765 6.807937 8.010973 24 C 6.293534 9.271127 10.030393 5.656816 7.155543 25 C 4.977566 7.949334 9.076214 4.519310 6.131892 26 C 5.240804 2.369273 3.620454 2.355725 2.961844 27 C 6.417441 3.621024 2.346354 2.650531 3.586604 28 C 7.575740 4.072242 1.343883 4.036205 4.584347 29 C 7.801802 3.615427 2.349590 4.946933 5.053996 30 C 6.868868 2.344345 3.607687 4.795049 4.629475 31 C 5.549014 1.353488 4.062822 3.679078 3.618729 32 H 8.065533 6.861439 6.600066 4.739155 3.123391 33 H 6.732190 3.330866 4.886817 4.254873 2.134256 34 H 4.165836 4.768315 5.749158 0.974487 3.208511 35 H 2.834388 2.249316 6.202165 3.358433 4.122748 36 H 2.452842 7.155913 10.634504 6.078702 6.864751 37 H 4.417747 8.636864 11.407315 6.614409 7.304966 38 H 6.771128 10.732031 12.757840 8.028038 8.818108 39 H 7.120635 9.729145 9.894312 5.846628 7.485638 40 H 4.918514 7.346150 8.078771 3.670786 5.633163 41 H 6.582537 4.511701 2.585917 2.263209 3.717503 42 H 8.834260 4.505995 2.589134 5.989905 6.016354 43 H 7.291733 2.556625 4.508636 5.761144 5.359464 44 H 4.094921 2.295666 6.138465 3.359539 2.079135 45 H 3.531301 3.836594 6.740433 2.705967 2.048109 46 H 4.207380 4.672495 5.544712 2.582348 5.136041 47 H 3.481036 4.401237 6.593745 3.918551 5.940805 48 H 4.619203 3.528289 4.881605 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480036 6.441587 0.000000 9 N 9.223989 11.339106 7.628601 0.000000 10 C 1.319563 1.359513 5.767872 10.032299 0.000000 11 C 2.201658 1.320655 5.660861 11.374564 2.088853 12 C 2.435474 3.602588 3.348140 10.005436 3.474939 13 C 3.281376 4.363514 2.969815 10.016483 4.256130 14 C 4.615288 5.856740 2.477467 10.048949 5.712044 15 C 5.708672 6.852986 3.164515 10.350905 6.722455 16 C 4.747658 6.427107 1.301697 8.885678 6.006789 17 C 6.097395 8.073815 2.308074 7.753217 7.414500 18 C 5.302287 7.401657 1.381215 6.860055 6.610103 19 C 8.297593 10.464236 6.488058 1.157923 9.187737 20 C 5.691025 7.916382 2.466482 5.385898 6.925234 21 C 6.608416 8.853019 3.731772 4.830890 7.807073 22 C 7.329974 9.584218 4.877062 3.508247 8.427494 23 C 7.240700 9.462990 5.082481 2.596094 8.245762 24 C 6.413249 8.591743 4.250743 3.508571 7.413353 25 C 5.582489 7.775916 2.869325 4.832122 6.708445 26 C 3.968316 4.256373 4.434243 11.372209 4.565974 27 C 4.311135 4.309571 5.216733 11.585265 4.639797 28 C 5.375129 4.839166 6.565201 12.913992 5.453568 29 C 6.067572 5.298184 7.223699 13.977673 6.132627 30 C 5.829449 5.251086 6.683905 13.809462 6.076255 31 C 4.847114 4.748000 5.348178 12.569034 5.340851 32 H 2.099620 2.152030 6.400544 9.769092 1.080735 33 H 3.229965 2.150778 6.133722 12.302787 3.150000 34 H 3.214230 4.975274 1.978809 8.181432 4.336944 35 H 5.108547 6.101517 3.321216 10.943658 6.142900 36 H 6.973739 8.972759 3.350893 7.706276 8.279867 37 H 6.978713 9.172722 4.068944 5.637101 8.202036 38 H 8.164177 10.401719 5.836393 3.487564 9.233994 39 H 6.664877 8.738066 4.893306 3.488211 7.544139 40 H 5.159446 7.245722 2.520730 5.647924 6.255865 41 H 4.110620 4.391345 4.985259 10.809135 4.449009 42 H 7.004094 6.004912 8.298797 14.987977 6.940493 43 H 6.626226 5.929065 7.431466 14.701845 6.849632 44 H 3.264195 3.971171 4.035053 10.905887 4.128818 45 H 2.521362 4.196575 2.733524 9.136768 3.756064 46 H 5.583212 6.871276 2.968479 9.613193 6.584472 47 H 6.623726 7.853546 3.464635 10.531495 7.699702 48 H 6.029655 6.830778 4.169506 11.308959 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956858 2.518807 1.506662 2.483359 17 C 7.216278 4.762584 4.810667 3.914175 4.677921 18 C 6.680770 4.355664 4.268652 3.669757 4.344337 19 C 10.414361 8.933218 8.936979 8.922581 9.255001 20 C 7.407971 5.334036 5.287199 4.936577 5.475535 21 C 8.397075 6.366946 6.524212 6.143359 6.765313 22 C 9.283937 7.446827 7.594085 7.342839 7.879662 23 C 9.285060 7.636623 7.628446 7.536993 7.918482 24 C 8.402390 6.804433 6.607888 6.600023 6.859529 25 C 7.417983 5.607304 5.350900 5.237109 5.548875 26 C 3.205109 2.506558 1.523983 2.531169 3.006516 27 C 3.592658 3.568736 2.536958 3.623769 3.675460 28 C 4.221044 4.698754 3.806972 4.768906 4.683878 29 C 4.521347 5.054383 4.348103 5.121334 5.137505 30 C 4.214374 4.367901 3.843128 4.414494 4.679950 31 C 3.558729 3.090520 2.553833 3.112251 3.643571 32 H 3.132448 4.460835 5.181552 6.618658 7.568241 33 H 1.081515 2.856903 3.537611 4.810539 5.839975 34 H 4.348322 2.645103 1.931029 2.509856 3.072167 35 H 4.877063 2.762447 2.165317 1.092984 2.159909 36 H 8.138813 5.719165 5.868628 4.950110 5.679088 37 H 8.632465 6.514136 6.807179 6.304165 7.042578 38 H 10.122832 8.306510 8.554175 8.274275 8.860750 39 H 8.657311 7.268955 6.957089 7.080297 7.202222 40 H 6.864653 5.126871 4.639000 4.612791 4.771716 41 H 3.905885 3.820641 2.739645 3.875090 3.819099 42 H 5.344988 6.099400 5.431038 6.173129 6.106597 43 H 4.867596 5.044417 4.688193 5.085131 5.397143 44 H 2.736172 1.091211 2.188949 2.810634 4.234438 45 H 3.312052 1.091443 2.178594 2.765426 4.188949 46 H 6.001210 4.198180 2.769847 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401042 22 C 5.973087 4.402295 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861025 6.236342 5.758852 10.319747 6.777577 27 C 4.886777 7.252656 6.585549 10.596695 7.417950 28 C 6.136827 8.537855 7.935594 11.944004 8.799310 29 C 6.574816 8.974331 8.560677 12.968169 9.573896 30 C 5.854475 8.179295 7.946964 12.750436 9.092524 31 C 4.506563 6.813928 6.585653 11.490632 7.752123 32 H 6.802502 8.040144 7.144437 9.017821 7.252883 33 H 5.688175 7.593819 7.199249 11.311161 8.077970 34 H 2.489650 4.245332 3.229472 7.127371 3.830096 35 H 2.120816 4.259075 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673530 3.405619 39 H 6.185297 5.879600 4.636445 2.673578 3.405806 40 H 3.776260 4.027369 2.685753 4.597608 2.150682 41 H 4.924990 7.180647 6.337444 9.864252 6.984472 42 H 7.639958 10.041075 9.638793 13.993270 10.647317 43 H 6.488257 8.719932 8.630994 13.624760 9.850624 44 H 3.343068 5.069828 4.941503 9.816840 6.063092 45 H 2.571586 3.923304 3.505735 8.053020 4.429408 46 H 2.756874 4.791211 4.174163 8.554011 5.068692 47 H 2.695098 4.494735 4.395887 9.427000 5.581283 48 H 3.437675 5.711746 5.399205 10.229406 6.521050 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038297 9.086718 9.048652 7.955541 6.740566 27 C 8.739251 9.657347 9.422899 8.216262 7.123857 28 C 10.121157 11.043240 10.791143 9.566170 8.494232 29 C 10.854871 11.876026 11.752670 10.586008 9.433939 30 C 10.305441 11.423976 11.461909 10.391398 9.153699 31 C 8.942467 10.082145 10.175732 9.154169 7.887180 32 H 8.052811 8.508240 8.217715 7.430178 6.913362 33 H 9.089803 10.064357 10.129050 9.234481 8.167937 34 H 5.155285 6.041798 5.873073 4.756888 3.574038 35 H 6.798176 8.069727 8.394616 7.545771 6.169703 36 H 2.924859 4.245388 5.261166 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327023 9.130455 8.762333 7.500618 6.509465 42 H 11.934175 12.945736 12.796266 11.610235 10.478389 43 H 11.013359 12.183947 12.307590 11.286217 10.016502 44 H 7.009652 8.170415 8.489819 7.732945 6.498104 45 H 5.364702 6.456049 6.741606 6.029158 4.846657 46 H 6.425488 7.411163 7.280471 6.125390 4.893986 47 H 6.780646 7.934307 8.076003 7.110817 5.798558 48 H 7.825733 8.926586 8.916019 7.805448 6.523610 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533736 5.463820 6.245579 7.016007 7.070948 33 H 3.044606 3.538526 3.906557 3.883827 3.429599 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742937 4.022165 4.969706 5.021673 4.065929 36 H 7.287395 8.326643 9.605394 10.008486 9.166975 37 H 8.326585 9.166326 10.530281 11.147897 10.474752 38 H 10.060636 10.676276 12.062398 12.863786 12.365122 39 H 8.192193 8.270695 9.572486 10.686757 10.632425 40 H 5.931106 6.198594 7.549444 8.541099 8.353941 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990333 4.917400 4.969032 4.034864 45 H 3.457243 4.471195 5.688341 6.113748 5.417498 46 H 3.347504 3.694310 4.800459 5.516761 5.290111 47 H 4.007644 4.731056 5.656809 5.990283 5.435594 48 H 2.667870 3.178207 3.938813 4.281177 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376792 0.000000 33 H 2.972134 4.165174 0.000000 34 H 4.434431 4.965686 4.924710 0.000000 35 H 2.796608 7.125241 4.720588 3.515377 0.000000 36 H 7.805707 8.861291 8.518319 5.286006 5.201890 37 H 9.093223 8.517789 9.254926 5.684303 6.805405 38 H 11.009688 9.276740 10.904668 7.065830 8.938826 39 H 9.467846 7.465575 9.520340 5.037431 8.088551 40 H 7.143701 6.519354 7.580988 2.783293 5.628337 41 H 3.371838 5.125053 4.127347 3.185703 4.516308 42 H 3.388287 7.774467 4.645840 6.937067 6.028440 43 H 2.134542 7.864254 3.942688 6.556791 4.534059 44 H 2.799572 5.165051 2.694561 3.631027 2.580170 45 H 4.099089 4.604305 3.798734 2.525950 3.094539 46 H 4.288564 7.319557 6.176965 2.624376 3.062926 47 H 4.442124 8.545724 6.759404 3.894350 2.514833 48 H 3.111804 7.776615 5.647056 3.725730 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709160 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479221 0.000000 41 H 8.257420 8.866779 10.172368 7.450324 5.536675 42 H 11.070696 12.230983 13.937834 11.671985 9.566225 43 H 9.655718 11.096958 13.091871 11.581503 9.261056 44 H 5.955884 7.009098 8.973014 8.261361 6.070412 45 H 4.829059 5.474486 7.277496 6.600938 4.538211 46 H 5.804395 6.861105 8.438383 6.353536 4.009356 47 H 5.388489 6.968939 8.867607 7.527593 5.133085 48 H 6.710692 8.105496 9.918297 8.070979 5.680780 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966337 4.506569 0.000000 45 H 4.552400 7.169165 6.066640 1.778082 0.000000 46 H 3.522799 6.479785 6.126905 4.755450 4.377551 47 H 4.896044 6.910784 6.020245 4.915513 4.848513 48 H 3.518273 5.183742 4.622186 4.442339 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936547856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000038 0.000031 -0.000034 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2875 1724. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000050 -0.000002975 -0.000001221 2 9 -0.000000959 -0.000001293 -0.000000272 3 9 0.000001040 0.000002913 0.000000913 4 8 0.000000393 0.000000989 0.000000153 5 7 -0.000002071 0.000000689 0.000000758 6 7 -0.000002057 0.000001435 0.000001254 7 7 -0.000002968 0.000002019 0.000001657 8 7 0.000000470 -0.000000800 -0.000000651 9 7 0.000001298 0.000001275 0.000000165 10 6 -0.000002574 0.000002336 0.000001655 11 6 -0.000002523 0.000001402 0.000001326 12 6 -0.000001427 -0.000000229 0.000000246 13 6 -0.000000124 -0.000000249 -0.000000094 14 6 0.000000507 -0.000001017 -0.000000579 15 6 0.000001849 -0.000000884 -0.000000941 16 6 0.000000655 -0.000001497 -0.000000832 17 6 0.000000205 -0.000002700 -0.000001185 18 6 0.000000497 -0.000001562 -0.000000559 19 6 0.000001067 0.000000756 -0.000000057 20 6 0.000000615 -0.000000937 -0.000000645 21 6 0.000000248 -0.000001518 -0.000000667 22 6 0.000000364 -0.000000880 -0.000000507 23 6 0.000001030 0.000000184 -0.000000202 24 6 0.000001404 0.000000709 0.000000023 25 6 0.000001120 0.000000250 -0.000000219 26 6 0.000000022 0.000000361 0.000000169 27 6 0.000000397 0.000001518 0.000000567 28 6 0.000000580 0.000001847 0.000000623 29 6 0.000000134 0.000001169 0.000000466 30 6 -0.000000513 0.000000126 0.000000217 31 6 -0.000000452 -0.000000296 0.000000055 32 1 -0.000002842 0.000002928 0.000002008 33 1 -0.000002581 0.000000794 0.000001141 34 1 0.000000474 0.000000489 0.000000172 35 1 0.000000160 -0.000001742 -0.000000744 36 1 -0.000000045 -0.000003284 -0.000001412 37 1 -0.000000281 -0.000002321 -0.000000846 38 1 0.000000039 -0.000001286 -0.000000566 39 1 0.000001823 0.000001580 0.000000128 40 1 0.000001568 0.000000549 -0.000000215 41 1 0.000000868 0.000002033 0.000000573 42 1 0.000000129 0.000001536 0.000000571 43 1 -0.000000799 -0.000000438 0.000000021 44 1 -0.000001886 -0.000000891 0.000000159 45 1 -0.000001449 -0.000000615 0.000000205 46 1 0.000002297 -0.000000210 -0.000000705 47 1 0.000002306 -0.000001648 -0.000001325 48 1 0.000001943 -0.000000614 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000041 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 1.14D-11 DEPred=-5.20D-11 R=-2.19D-01 Trust test=-2.19D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.13623911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481048D-03 Quartic linear search produced a step of -0.67205. Iteration 1 RMS(Cart)= 0.00004555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86868 -0.00000 -0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90422 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 0.000245 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.045112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963101 7.947258 6.664775 2 9 0 -2.011660 10.803104 2.889797 3 9 0 2.350223 9.529754 -0.057552 4 8 0 1.107014 8.410644 4.441988 5 7 0 1.134267 11.170505 5.057579 6 7 0 2.182646 10.901160 5.861181 7 7 0 2.702114 12.555162 4.412917 8 7 0 -0.483041 7.355965 6.490645 9 7 0 3.712688 4.225277 12.039538 10 6 0 3.095585 11.755622 5.439656 11 6 0 1.462590 12.152679 4.199098 12 6 0 -0.086718 10.392874 5.137876 13 6 0 -0.045013 9.172776 4.182602 14 6 0 -1.330245 8.307894 4.366044 15 6 0 -1.303561 7.079322 3.446876 16 6 0 -1.463229 7.860759 5.798670 17 6 0 -2.194743 7.255795 8.035716 18 6 0 -0.876007 7.013126 7.769626 19 6 0 2.938101 4.698532 11.320628 20 6 0 0.107481 6.424512 8.696821 21 6 0 -0.143016 6.372099 10.074291 22 6 0 0.779584 5.803968 10.938433 23 6 0 1.975791 5.285957 10.427754 24 6 0 2.242458 5.340432 9.055426 25 6 0 1.310226 5.907650 8.199330 26 6 0 0.060973 9.664507 2.744029 27 6 0 1.175173 9.353298 1.965687 28 6 0 1.265665 9.842695 0.671709 29 6 0 0.286414 10.641220 0.103407 30 6 0 -0.830062 10.957738 0.870919 31 6 0 -0.920383 10.467542 2.162857 32 1 0 4.075940 11.808312 5.891446 33 1 0 0.775122 12.536827 3.457821 34 1 0 0.974030 7.975472 5.303710 35 1 0 -2.195519 8.928172 4.118717 36 1 0 -2.751271 7.051217 8.938246 37 1 0 -1.057140 6.792631 10.479302 38 1 0 0.584366 5.766523 12.004066 39 1 0 3.171490 4.937725 8.668018 40 1 0 1.505894 5.947342 7.134071 41 1 0 1.965534 8.736523 2.373449 42 1 0 0.399749 11.002911 -0.911411 43 1 0 -1.629374 11.578547 0.483788 44 1 0 -0.934932 11.038164 4.903620 45 1 0 -0.171347 10.052815 6.171532 46 1 0 -0.415602 6.478928 3.655450 47 1 0 -2.191403 6.465102 3.611106 48 1 0 -1.283113 7.385973 2.398707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828205 0.000000 3 F 8.713518 5.416115 0.000000 4 O 4.660617 4.226025 4.800400 0.000000 5 N 5.455348 3.838114 5.507738 2.827814 0.000000 6 N 5.987488 5.141103 6.077848 3.061660 1.348118 7 N 7.641878 5.254452 5.409439 4.440971 2.188837 8 N 2.555512 5.213976 7.458661 2.799575 4.384071 9 N 9.343841 12.639372 13.279058 9.057019 10.179990 10 C 7.260319 5.787315 5.977404 4.017292 2.082093 11 C 6.584214 3.950448 5.078061 3.766730 1.345158 12 C 4.072596 2.987901 5.803114 2.416297 1.449815 13 C 4.022227 2.863043 4.882980 1.405451 2.479357 14 C 2.842612 2.978205 5.882771 2.440607 3.840128 15 C 3.723206 3.831226 5.624568 2.928060 5.027439 16 C 1.734139 4.173693 7.184935 2.957889 4.272075 17 C 1.716966 6.252792 9.556600 5.014994 5.939408 18 C 2.539539 6.282227 8.832140 4.118083 5.355391 19 C 8.188734 11.525834 12.375350 8.027973 9.185099 20 C 3.984525 7.575246 9.555703 4.800770 6.068182 21 C 4.696680 8.645380 10.901434 6.118912 7.058580 22 C 6.071700 9.877396 11.715805 7.007551 7.969314 23 C 6.755382 10.156745 11.317759 6.807925 8.010921 24 C 6.293536 9.271099 10.030374 5.656787 7.155461 25 C 4.977567 7.949310 9.076196 4.519280 6.131819 26 C 5.240822 2.369274 3.620454 2.355724 2.961841 27 C 6.417452 3.621024 2.346354 2.650529 3.586602 28 C 7.575749 4.072242 1.343883 4.036204 4.584343 29 C 7.801815 3.615427 2.349589 4.946932 5.053990 30 C 6.868888 2.344345 3.607687 4.795048 4.629468 31 C 5.549036 1.353488 4.062822 3.679077 3.618723 32 H 8.065598 6.861429 6.600039 4.739155 3.123391 33 H 6.732237 3.330855 4.886848 4.254894 2.134255 34 H 4.165849 4.768315 5.749159 0.974487 3.208503 35 H 2.834393 2.249315 6.202169 3.358433 4.122741 36 H 2.452841 7.155936 10.634508 6.078712 6.864803 37 H 4.417745 8.636874 11.407334 6.614431 7.305007 38 H 6.771126 10.732027 12.757852 8.028049 8.818112 39 H 7.120637 9.729109 9.894281 5.846585 7.485527 40 H 4.918518 7.346120 8.078738 3.670732 5.633060 41 H 6.582543 4.511701 2.585917 2.263207 3.717503 42 H 8.834272 4.505995 2.589134 5.989904 6.016348 43 H 7.291755 2.556625 4.508636 5.761144 5.359456 44 H 4.094977 2.295666 6.138467 3.359540 2.079134 45 H 3.531366 3.836597 6.740430 2.705967 2.048109 46 H 4.207349 4.672485 5.544701 2.582350 5.136045 47 H 3.480977 4.401233 6.593747 3.918553 5.940807 48 H 4.619170 3.528276 4.881612 3.307213 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480013 6.441569 0.000000 9 N 9.223911 11.339029 7.628602 0.000000 10 C 1.319563 1.359513 5.767853 10.032216 0.000000 11 C 2.201658 1.320655 5.660842 11.374495 2.088853 12 C 2.435474 3.602588 3.348114 10.005382 3.474939 13 C 3.281372 4.363518 2.969803 10.016461 4.256129 14 C 4.615286 5.856740 2.477469 10.048953 5.712044 15 C 5.708673 6.852991 3.164540 10.350950 6.722457 16 C 4.747668 6.427116 1.301697 8.885678 6.006799 17 C 6.097444 8.073858 2.308073 7.753217 7.414550 18 C 5.302295 7.401663 1.381215 6.860056 6.610112 19 C 8.297522 10.464167 6.488059 1.157923 9.187663 20 C 5.691005 7.916365 2.466482 5.385899 6.925217 21 C 6.608434 8.853033 3.731773 4.830890 7.807093 22 C 7.329968 9.584211 4.877063 3.508247 8.427490 23 C 7.240641 9.462936 5.082481 2.596093 8.245704 24 C 6.413148 8.591653 4.250743 3.508571 7.413250 25 C 5.582401 7.775840 2.869325 4.832122 6.708359 26 C 3.968304 4.256372 4.434235 11.372190 4.565965 27 C 4.311119 4.309573 5.216728 11.585251 4.639785 28 C 5.375111 4.839164 6.565197 12.913978 5.453551 29 C 6.067554 5.298175 7.223694 13.977656 6.132608 30 C 5.829435 5.251074 6.683899 13.809441 6.076238 31 C 4.847103 4.747991 5.348171 12.569012 5.340839 32 H 2.099620 2.152030 6.400526 9.769002 1.080735 33 H 3.229964 2.150778 6.133704 12.302724 3.150000 34 H 3.214214 4.975273 1.978803 8.181417 4.336935 35 H 5.108541 6.101510 3.321213 10.943653 6.142893 36 H 6.973803 8.972815 3.350893 7.706278 8.279932 37 H 6.978773 9.172774 4.068946 5.637100 8.202100 38 H 8.164192 10.401732 5.836394 3.487564 9.234014 39 H 6.664736 8.737938 4.893306 3.488212 7.543992 40 H 5.159317 7.245613 2.520730 5.647924 6.255740 41 H 4.110604 4.391354 4.985255 10.809124 4.448999 42 H 7.004075 6.004901 8.298793 14.987960 6.940472 43 H 6.626213 5.929049 7.431460 14.701821 6.849614 44 H 3.264197 3.971168 4.035027 10.905829 4.128819 45 H 2.521366 4.196576 2.733493 9.136707 3.756067 46 H 5.583214 6.871283 2.968514 9.613254 6.584476 47 H 6.623726 7.853550 3.464662 10.531551 7.699704 48 H 6.029655 6.830783 4.169528 11.309007 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755016 2.547396 1.559966 0.000000 15 C 5.827210 3.914053 2.551036 1.534591 0.000000 16 C 5.435037 2.956863 2.518809 1.506662 2.483359 17 C 7.216315 4.762616 4.810680 3.914175 4.677906 18 C 6.680773 4.355661 4.268651 3.669759 4.344348 19 C 10.414299 8.933168 8.936959 8.922585 9.255044 20 C 7.407951 5.334014 5.287190 4.936580 5.475559 21 C 8.397081 6.366945 6.524216 6.143362 6.765328 22 C 9.283925 7.446811 7.594082 7.342842 7.879686 23 C 9.285010 7.636580 7.628429 7.536996 7.918520 24 C 8.402310 6.804368 6.607858 6.600026 6.859578 25 C 7.417914 5.607244 5.350871 5.237112 5.548920 26 C 3.205115 2.506558 1.523983 2.531169 3.006513 27 C 3.592669 3.568735 2.536957 3.623769 3.675459 28 C 4.221052 4.698753 3.806972 4.768907 4.683876 29 C 4.521348 5.054382 4.348103 5.121334 5.137501 30 C 4.214370 4.367900 3.843129 4.414494 4.679943 31 C 3.558726 3.090520 2.553834 3.112250 3.643565 32 H 3.132448 4.460835 5.181549 6.618657 7.568242 33 H 1.081515 2.856902 3.537622 4.810542 5.839983 34 H 4.348323 2.645093 1.931028 2.509863 3.072188 35 H 4.877056 2.762441 2.165315 1.092984 2.159909 36 H 8.138861 5.719206 5.868644 4.950109 5.679067 37 H 8.632504 6.514162 6.807196 6.304168 7.042580 38 H 10.122835 8.306506 8.554179 8.274279 8.860768 39 H 8.657202 7.268870 6.957047 7.080300 7.202281 40 H 6.864558 5.126789 4.638955 4.612794 4.771774 41 H 3.905902 3.820641 2.739644 3.875090 3.819102 42 H 5.344988 6.099399 5.431038 6.173129 6.106592 43 H 4.867587 5.044417 4.688194 5.085131 5.397135 44 H 2.736167 1.091211 2.188949 2.810629 4.234433 45 H 3.312050 1.091443 2.178594 2.765426 4.188952 46 H 6.001218 4.198181 2.769845 2.164863 1.091992 47 H 6.785716 4.710427 3.502156 2.169656 1.092018 48 H 5.788073 4.239795 2.812088 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721219 1.401042 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539911 4.939350 3.765103 2.455015 2.421146 25 C 4.155701 3.758866 2.487234 3.722156 1.400442 26 C 3.861026 6.236353 5.758852 10.319729 6.777570 27 C 4.886777 7.252662 6.585549 10.596682 7.417945 28 C 6.136828 8.537861 7.935594 11.943991 8.799306 29 C 6.574817 8.974339 8.560678 12.968154 9.573891 30 C 5.854477 8.179307 7.946964 12.750417 9.092517 31 C 4.506566 6.813941 6.585654 11.490612 7.752115 32 H 6.802512 8.040197 7.144449 9.017741 7.252868 33 H 5.688181 7.593848 7.199248 11.311105 8.077949 34 H 2.489654 4.245341 3.229472 7.127357 3.830090 35 H 2.120816 4.259076 4.328701 9.803644 5.703610 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818104 2.734918 2.724660 4.588576 2.160809 38 H 6.861881 5.068450 4.649429 2.673530 3.405619 39 H 6.185298 5.879602 4.636446 2.673579 3.405806 40 H 3.776262 4.027373 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337443 9.864242 6.984468 42 H 7.639960 10.041083 9.638794 13.993255 10.647313 43 H 6.488260 8.719945 8.630995 13.624740 9.850617 44 H 3.343070 5.069859 4.941497 9.816787 6.063067 45 H 2.571594 3.923345 3.505733 8.052962 4.429381 46 H 2.756877 4.791200 4.174181 8.554069 5.068728 47 H 2.695094 4.494706 4.395895 9.427052 5.581309 48 H 3.437674 5.711732 5.399215 10.229450 6.521073 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386972 0.000000 26 C 8.038302 9.086716 9.048638 7.955515 6.740542 27 C 8.739257 9.657349 9.422888 8.216238 7.123835 28 C 10.121164 11.043243 10.791133 9.566148 8.494212 29 C 10.854875 11.876026 11.752658 10.585985 9.433919 30 C 10.305444 11.423972 11.461893 10.391374 9.153678 31 C 8.942469 10.082140 10.175715 9.154143 7.887157 32 H 8.052837 8.508242 8.217653 7.430066 6.913270 33 H 9.089803 10.064342 10.129003 9.234412 8.167878 34 H 5.155292 6.041800 5.873061 4.756860 3.574007 35 H 6.798172 8.069722 8.394612 7.545768 6.169700 36 H 2.924858 4.245388 5.261168 5.279947 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327032 9.130461 8.762325 7.500596 6.509442 42 H 11.934180 12.945736 12.796254 11.610214 10.478370 43 H 11.013360 12.183942 12.307573 11.286192 10.016481 44 H 7.009645 8.170394 8.489773 7.732880 6.498046 45 H 5.364699 6.456029 6.741555 6.029083 4.846587 46 H 6.425515 7.411201 7.280525 6.125455 4.894046 47 H 6.780656 7.934330 8.076050 7.110880 5.798617 48 H 7.825749 8.926611 8.916059 7.805497 6.523654 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533723 5.463801 6.245555 7.015982 7.070928 33 H 3.044623 3.538554 3.906584 3.883845 3.429606 34 H 3.199762 3.616802 5.002700 5.884061 5.638998 35 H 2.742939 4.022168 4.969709 5.021677 4.065932 36 H 7.287408 8.326650 9.605402 10.008497 9.166990 37 H 8.326601 9.166345 10.530299 11.147913 10.474765 38 H 10.060641 10.676285 12.062407 12.863791 12.365124 39 H 8.192156 8.270659 9.572453 10.686724 10.632391 40 H 5.931069 6.198557 7.549411 8.541069 8.353911 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990334 4.917402 4.969033 4.034866 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347495 3.694301 4.800447 5.516747 5.290097 47 H 4.007644 4.731058 5.656810 5.990282 5.435592 48 H 2.667870 3.178214 3.938816 4.281174 3.911125 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972139 4.165173 0.000000 34 H 4.434431 4.965675 4.924716 0.000000 35 H 2.796609 7.125235 4.720581 3.515379 0.000000 36 H 7.805724 8.861362 8.518358 5.286016 5.201891 37 H 9.093236 8.517863 9.254954 5.684322 6.805401 38 H 11.009689 9.276768 10.904665 7.065838 8.938821 39 H 9.467810 7.465410 9.520247 5.037391 8.088547 40 H 7.143669 6.519219 7.580908 2.783238 5.628336 41 H 3.371838 5.125037 4.127379 3.185704 4.516310 42 H 3.388287 7.774440 4.645857 6.937068 6.028445 43 H 2.134542 7.864233 3.942686 6.556791 4.534062 44 H 2.799573 5.165052 2.694552 3.631017 2.580159 45 H 4.099089 4.604309 3.798730 2.525936 3.094535 46 H 4.288552 7.319560 6.176975 2.624402 3.062926 47 H 4.442122 8.545726 6.759409 3.894367 2.514836 48 H 3.111795 7.776616 5.647066 3.725755 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304735 0.000000 38 H 4.709157 2.464212 0.000000 39 H 6.294360 4.960115 4.302248 0.000000 40 H 4.753634 4.298165 4.959714 2.479220 0.000000 41 H 8.257425 8.866800 10.172380 7.450289 5.536635 42 H 11.070706 12.230998 13.937840 11.671953 9.566196 43 H 9.655735 11.096970 13.091870 11.581470 9.261028 44 H 5.955924 7.009117 8.973004 8.261280 6.070339 45 H 4.829110 5.474515 7.277489 6.600844 4.538119 46 H 5.804377 6.861118 8.438416 6.353612 4.009432 47 H 5.388451 6.968928 8.867620 7.527673 5.133163 48 H 6.710671 8.105500 9.918317 8.071039 5.680835 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966339 4.506571 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522793 6.479771 6.126891 4.755446 4.377556 47 H 4.896047 6.910784 6.020242 4.915507 4.848515 48 H 3.518286 5.183739 4.622174 4.442332 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359045 0.0722508 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940896852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000003 -0.000021 0.000022 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000041 -0.000023 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000105 -0.000002856 -0.000001212 2 9 -0.000000969 -0.000001318 -0.000000271 3 9 0.000001078 0.000002899 0.000000890 4 8 0.000000464 0.000000961 0.000000231 5 7 -0.000001879 0.000000739 0.000000790 6 7 -0.000002110 0.000001424 0.000001213 7 7 -0.000002908 0.000002144 0.000001601 8 7 0.000000517 -0.000001000 -0.000000517 9 7 0.000001315 0.000001215 0.000000175 10 6 -0.000002652 0.000002245 0.000001788 11 6 -0.000002586 0.000001282 0.000001258 12 6 -0.000001529 -0.000000277 0.000000298 13 6 -0.000000078 0.000000025 -0.000000029 14 6 0.000000477 -0.000001136 -0.000000594 15 6 0.000001976 -0.000000840 -0.000000884 16 6 0.000000473 -0.000001484 -0.000000822 17 6 0.000000192 -0.000002694 -0.000001158 18 6 0.000000461 -0.000001508 -0.000000729 19 6 0.000001099 0.000000790 -0.000000025 20 6 0.000000615 -0.000000931 -0.000000578 21 6 0.000000224 -0.000001419 -0.000000650 22 6 0.000000394 -0.000000904 -0.000000441 23 6 0.000000928 0.000000226 -0.000000217 24 6 0.000001421 0.000000689 -0.000000072 25 6 0.000001169 0.000000134 -0.000000259 26 6 -0.000000068 0.000000391 0.000000180 27 6 0.000000488 0.000001527 0.000000472 28 6 0.000000518 0.000001868 0.000000664 29 6 0.000000080 0.000001179 0.000000470 30 6 -0.000000448 0.000000124 0.000000157 31 6 -0.000000447 -0.000000285 0.000000059 32 1 -0.000002816 0.000002947 0.000002008 33 1 -0.000002580 0.000000787 0.000001086 34 1 0.000000458 0.000000482 0.000000089 35 1 0.000000077 -0.000001833 -0.000000781 36 1 0.000000011 -0.000003299 -0.000001393 37 1 -0.000000262 -0.000002277 -0.000000859 38 1 0.000000049 -0.000001278 -0.000000564 39 1 0.000001821 0.000001554 0.000000127 40 1 0.000001539 0.000000546 -0.000000195 41 1 0.000000866 0.000002036 0.000000583 42 1 0.000000121 0.000001523 0.000000584 43 1 -0.000000807 -0.000000457 0.000000027 44 1 -0.000001829 -0.000000891 0.000000180 45 1 -0.000001473 -0.000000602 0.000000149 46 1 0.000002263 -0.000000208 -0.000000716 47 1 0.000002290 -0.000001633 -0.000001330 48 1 0.000001951 -0.000000605 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000040 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -6.82D-12 DEPred=-1.05D-12 R= 6.53D+00 Trust test= 6.53D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.11058374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 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0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.712764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947335 6.664800 2 9 0 -2.011675 10.803075 2.889775 3 9 0 2.350242 9.529771 -0.057543 4 8 0 1.107028 8.410677 4.442002 5 7 0 1.134236 11.170535 5.057578 6 7 0 2.182604 10.901216 5.861202 7 7 0 2.702078 12.555199 4.412919 8 7 0 -0.483035 7.355950 6.490641 9 7 0 3.712661 4.225181 12.039513 10 6 0 3.095540 11.755681 5.439678 11 6 0 1.462562 12.152699 4.199087 12 6 0 -0.086741 10.392890 5.137868 13 6 0 -0.045011 9.172787 4.182602 14 6 0 -1.330230 8.307883 4.366042 15 6 0 -1.303511 7.079301 3.446890 16 6 0 -1.463216 7.860767 5.798673 17 6 0 -2.194717 7.255867 8.035740 18 6 0 -0.875993 7.013146 7.769634 19 6 0 2.938081 4.698456 11.320609 20 6 0 0.107487 6.424508 8.696823 21 6 0 -0.142981 6.372147 10.074300 22 6 0 0.779611 5.803992 10.938436 23 6 0 1.975779 5.285906 10.427742 24 6 0 2.242417 5.340330 9.055406 25 6 0 1.310193 5.907573 8.199317 26 6 0 0.060975 9.664509 2.744027 27 6 0 1.175184 9.353311 1.965692 28 6 0 1.265675 9.842701 0.671711 29 6 0 0.286415 10.641206 0.103399 30 6 0 -0.830069 10.957714 0.870902 31 6 0 -0.920390 10.467525 2.162843 32 1 0 4.075888 11.808389 5.891484 33 1 0 0.775101 12.536826 3.457791 34 1 0 0.974039 7.975491 5.303716 35 1 0 -2.195513 8.928141 4.118699 36 1 0 -2.751237 7.051322 8.938282 37 1 0 -1.057073 6.792737 10.479321 38 1 0 0.584416 5.766586 12.004075 39 1 0 3.171420 4.937565 8.667988 40 1 0 1.505838 5.947226 7.134052 41 1 0 1.965553 8.736552 2.373462 42 1 0 0.399750 11.002892 -0.911422 43 1 0 -1.629390 11.578507 0.483763 44 1 0 -0.934961 11.038169 4.903601 45 1 0 -0.171375 10.052836 6.171525 46 1 0 -0.415546 6.478923 3.655484 47 1 0 -2.191345 6.465068 3.611116 48 1 0 -1.283054 7.385938 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828169 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455282 3.838119 5.507743 2.827807 0.000000 6 N 5.987415 5.141108 6.077870 3.061663 1.348118 7 N 7.641811 5.254463 5.409439 4.440957 2.188837 8 N 2.555512 5.213986 7.458664 2.799584 4.384096 9 N 9.343841 12.639400 13.279067 9.057035 10.180061 10 C 7.260247 5.787324 5.977422 4.017287 2.082093 11 C 6.584151 3.950457 5.078053 3.766715 1.345158 12 C 4.072534 2.987900 5.803116 2.416296 1.449815 13 C 4.022202 2.863043 4.882981 1.405451 2.479355 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723246 3.831236 5.624568 2.928055 5.027437 16 C 1.734138 4.173688 7.184935 2.957889 4.272065 17 C 1.716966 6.252772 9.556596 5.014984 5.939361 18 C 2.539539 6.282226 8.832140 4.118083 5.355386 19 C 8.188733 11.525859 12.375358 8.027987 9.185163 20 C 3.984525 7.575256 9.555706 4.800776 6.068203 21 C 4.696681 8.645377 10.901421 6.118898 7.058563 22 C 6.071701 9.877401 11.715795 7.007543 7.969318 23 C 6.755381 10.156766 11.317765 6.807937 8.010975 24 C 6.293534 9.271132 10.030397 5.656822 7.155556 25 C 4.977565 7.949339 9.076219 4.519317 6.131905 26 C 5.240802 2.369273 3.620454 2.355725 2.961844 27 C 6.417440 3.621024 2.346354 2.650531 3.586605 28 C 7.575738 4.072242 1.343883 4.036205 4.584348 29 C 7.801800 3.615427 2.349590 4.946933 5.053996 30 C 6.868866 2.344345 3.607687 4.795049 4.629475 31 C 5.549011 1.353488 4.062822 3.679078 3.618729 32 H 8.065524 6.861438 6.600066 4.739153 3.123391 33 H 6.732181 3.330865 4.886820 4.254874 2.134255 34 H 4.165833 4.768316 5.749158 0.974487 3.208513 35 H 2.834388 2.249317 6.202164 3.358433 4.122748 36 H 2.452842 7.155910 10.634503 6.078700 6.864742 37 H 4.417747 8.636856 11.407307 6.614400 7.304947 38 H 6.771128 10.732026 12.757833 8.028031 8.818094 39 H 7.120635 9.729153 9.894320 5.846638 7.485659 40 H 4.918513 7.346160 8.078780 3.670801 5.633187 41 H 6.582535 4.511701 2.585917 2.263209 3.717504 42 H 8.834258 4.505995 2.589134 5.989905 6.016355 43 H 7.291730 2.556625 4.508636 5.761144 5.359464 44 H 4.094912 2.295666 6.138466 3.359539 2.079135 45 H 3.531291 3.836594 6.740433 2.705966 2.048109 46 H 4.207386 4.672497 5.544711 2.582346 5.136040 47 H 3.481043 4.401241 6.593745 3.918550 5.940805 48 H 4.619207 3.528293 4.881606 3.307202 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480037 6.441589 0.000000 9 N 9.223993 11.339110 7.628601 0.000000 10 C 1.319563 1.359513 5.767873 10.032302 0.000000 11 C 2.201658 1.320655 5.660863 11.374567 2.088853 12 C 2.435474 3.602588 3.348141 10.005439 3.474939 13 C 3.281376 4.363514 2.969816 10.016484 4.256130 14 C 4.615288 5.856739 2.477466 10.048948 5.712044 15 C 5.708672 6.852986 3.164512 10.350900 6.722454 16 C 4.747656 6.427105 1.301697 8.885678 6.006787 17 C 6.097387 8.073807 2.308074 7.753216 7.414492 18 C 5.302284 7.401654 1.381215 6.860055 6.610100 19 C 8.297596 10.464239 6.488058 1.157923 9.187740 20 C 5.691025 7.916382 2.466482 5.385898 6.925233 21 C 6.608404 8.853007 3.731771 4.830890 7.807060 22 C 7.329964 9.584208 4.877061 3.508247 8.427483 23 C 7.240702 9.462992 5.082481 2.596094 8.245765 24 C 6.413265 8.591758 4.250744 3.508571 7.413368 25 C 5.582504 7.775930 2.869327 4.832121 6.708461 26 C 3.968316 4.256373 4.434243 11.372210 4.565974 27 C 4.311137 4.309572 5.216733 11.585265 4.639798 28 C 5.375131 4.839167 6.565201 12.913992 5.453568 29 C 6.067573 5.298185 7.223699 13.977674 6.132627 30 C 5.829450 5.251086 6.683906 13.809462 6.076255 31 C 4.847115 4.747999 5.348179 12.569035 5.340851 32 H 2.099620 2.152030 6.400545 9.769096 1.080735 33 H 3.229964 2.150778 6.133724 12.302791 3.150000 34 H 3.214232 4.975276 1.978809 8.181432 4.336945 35 H 5.108547 6.101517 3.321217 10.943658 6.142900 36 H 6.973729 8.972749 3.350893 7.706276 8.279857 37 H 6.978691 9.172700 4.068943 5.637101 8.202013 38 H 8.164160 10.401702 5.836392 3.487564 9.233976 39 H 6.664903 8.738091 4.893307 3.488211 7.544166 40 H 5.159475 7.245749 2.520733 5.647924 6.255894 41 H 4.110622 4.391346 4.985259 10.809134 4.449010 42 H 7.004095 6.004913 8.298797 14.987977 6.940493 43 H 6.626226 5.929065 7.431467 14.701846 6.849632 44 H 3.264194 3.971171 4.035055 10.905889 4.128819 45 H 2.521361 4.196575 2.733526 9.136771 3.756064 46 H 5.583211 6.871274 2.968475 9.613188 6.584470 47 H 6.623725 7.853546 3.464630 10.531489 7.699701 48 H 6.029656 6.830779 4.169504 11.308955 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956855 2.518806 1.506662 2.483360 17 C 7.216271 4.762578 4.810665 3.914175 4.677924 18 C 6.680768 4.355662 4.268651 3.669757 4.344337 19 C 10.414364 8.933220 8.936980 8.922581 9.254997 20 C 7.407971 5.334036 5.287199 4.936577 5.475532 21 C 8.397064 6.366938 6.524208 6.143358 6.765313 22 C 9.283929 7.446821 7.594081 7.342838 7.879661 23 C 9.285062 7.636625 7.628447 7.536992 7.918478 24 C 8.402403 6.804443 6.607894 6.600023 6.859524 25 C 7.417996 5.607314 5.350906 5.237110 5.548870 26 C 3.205111 2.506558 1.523983 2.531170 3.006517 27 C 3.592660 3.568736 2.536958 3.623768 3.675460 28 C 4.221046 4.698754 3.806972 4.768906 4.683879 29 C 4.521348 5.054383 4.348103 5.121334 5.137507 30 C 4.214375 4.367901 3.843129 4.414494 4.679952 31 C 3.558730 3.090520 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181552 6.618657 7.568239 33 H 1.081515 2.856902 3.537611 4.810540 5.839977 34 H 4.348325 2.645105 1.931029 2.509855 3.072163 35 H 4.877064 2.762447 2.165317 1.092984 2.159909 36 H 8.138804 5.719158 5.868626 4.950110 5.679091 37 H 8.632445 6.514121 6.807171 6.304162 7.042580 38 H 10.122817 8.306500 8.554169 8.274274 8.860750 39 H 8.657334 7.268970 6.957098 7.080299 7.202214 40 H 6.864678 5.126889 4.639012 4.612794 4.771708 41 H 3.905888 3.820642 2.739645 3.875089 3.819098 42 H 5.344990 6.099400 5.431038 6.173129 6.106599 43 H 4.867596 5.044417 4.688194 5.085132 5.397146 44 H 2.736171 1.091211 2.188949 2.810634 4.234439 45 H 3.312052 1.091443 2.178594 2.765425 4.188948 46 H 6.001210 4.198179 2.769846 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788069 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319747 6.777577 27 C 4.886776 7.252654 6.585548 10.596695 7.417950 28 C 6.136827 8.537854 7.935593 11.944004 8.799310 29 C 6.574816 8.974329 8.560677 12.968170 9.573897 30 C 5.854475 8.179293 7.946963 12.750436 9.092524 31 C 4.506563 6.813926 6.585653 11.490633 7.752123 32 H 6.802499 8.040135 7.144434 9.017824 7.252882 33 H 5.688174 7.593812 7.199247 11.311164 8.077970 34 H 2.489649 4.245330 3.229470 7.127371 3.830096 35 H 2.120816 4.259075 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185299 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027367 2.685753 4.597608 2.150682 41 H 4.924989 7.180645 6.337443 9.864252 6.984471 42 H 7.639958 10.041074 9.638793 13.993270 10.647318 43 H 6.488257 8.719930 8.630994 13.624761 9.850624 44 H 3.343066 5.069821 4.941501 9.816842 6.063092 45 H 2.571583 3.923296 3.505732 8.053022 4.429408 46 H 2.756875 4.791214 4.174163 8.554006 5.068690 47 H 2.695098 4.494739 4.395886 9.426994 5.581280 48 H 3.437675 5.711748 5.399204 10.229402 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038293 9.086714 9.048653 7.955546 6.740572 27 C 8.739246 9.657343 9.422899 8.216267 7.123863 28 C 10.121153 11.043236 10.791143 9.566175 8.494237 29 C 10.854866 11.876023 11.752670 10.586013 9.433944 30 C 10.305437 11.423972 11.461910 10.391403 9.153705 31 C 8.942463 10.082142 10.175732 9.154174 7.887185 32 H 8.052797 8.508228 8.217717 7.430195 6.913378 33 H 9.089793 10.064349 10.129052 9.234493 8.167949 34 H 5.155281 6.041794 5.873074 4.756893 3.574044 35 H 6.798175 8.069727 8.394616 7.545773 6.169705 36 H 2.924862 4.245390 5.261166 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130451 8.762333 7.500623 6.509470 42 H 11.934171 12.945732 12.796266 11.610240 10.478394 43 H 11.013356 12.183944 12.307591 11.286222 10.016507 44 H 7.009645 8.170409 8.489821 7.732954 6.498113 45 H 5.364693 6.456043 6.741608 6.029168 4.846668 46 H 6.425487 7.411162 7.280467 6.125383 4.893979 47 H 6.780647 7.934307 8.075998 7.110807 5.798548 48 H 7.825732 8.926584 8.916016 7.805443 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533735 5.463820 6.245578 7.016006 7.070948 33 H 3.044608 3.538529 3.906560 3.883830 3.429601 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287392 8.326641 9.605393 10.008485 9.166973 37 H 8.326577 9.166318 10.530273 11.147890 10.474744 38 H 10.060630 10.676269 12.062391 12.863779 12.365116 39 H 8.192202 8.270703 9.572495 10.686766 10.632433 40 H 5.931117 6.198605 7.549454 8.541109 8.353951 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990334 4.917401 4.969032 4.034865 45 H 3.457243 4.471195 5.688341 6.113748 5.417498 46 H 3.347504 3.694310 4.800459 5.516762 5.290112 47 H 4.007645 4.731056 5.656810 5.990285 5.435597 48 H 2.667871 3.178207 3.938814 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376791 0.000000 33 H 2.972135 4.165174 0.000000 34 H 4.434431 4.965687 4.924713 0.000000 35 H 2.796608 7.125241 4.720589 3.515376 0.000000 36 H 7.805705 8.861281 8.518310 5.286004 5.201890 37 H 9.093215 8.517764 9.254907 5.684295 6.805403 38 H 11.009683 9.276720 10.904654 7.065824 8.938825 39 H 9.467855 7.465605 9.520360 5.037440 8.088553 40 H 7.143711 6.519384 7.581010 2.783308 5.628340 41 H 3.371838 5.125053 4.127351 3.185703 4.516307 42 H 3.388287 7.774467 4.645843 6.937067 6.028440 43 H 2.134542 7.864253 3.942689 6.556791 4.534059 44 H 2.799572 5.165051 2.694560 3.631028 2.580171 45 H 4.099088 4.604305 3.798734 2.525951 3.094539 46 H 4.288565 7.319554 6.176966 2.624371 3.062927 47 H 4.442127 8.545722 6.759406 3.894345 2.514834 48 H 3.111807 7.776614 5.647059 3.725727 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866771 10.172361 7.450333 5.536687 42 H 11.070695 12.230975 13.937828 11.671993 9.566235 43 H 9.655715 11.096951 13.091866 11.581512 9.261065 44 H 5.955876 7.009084 8.973005 8.261376 6.070429 45 H 4.829050 5.474469 7.277485 6.600954 4.538231 46 H 5.804399 6.861107 8.438383 6.353526 4.009346 47 H 5.388494 6.968944 8.867609 7.527580 5.133070 48 H 6.710694 8.105497 9.918296 8.070972 5.680774 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966338 4.506569 0.000000 45 H 4.552400 7.169165 6.066640 1.778082 0.000000 46 H 3.522797 6.479786 6.126907 4.755450 4.377549 47 H 4.896042 6.910786 6.020249 4.915513 4.848511 48 H 3.518272 5.183745 4.622190 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937141652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000038 0.000026 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2428 2173. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000027 -0.000002962 -0.000001204 2 9 -0.000000938 -0.000001334 -0.000000268 3 9 0.000001045 0.000002913 0.000000911 4 8 0.000000451 0.000000913 0.000000153 5 7 -0.000002173 0.000000860 0.000000970 6 7 -0.000002003 0.000001242 0.000001039 7 7 -0.000002939 0.000002116 0.000001826 8 7 0.000000515 -0.000000763 -0.000000691 9 7 0.000001251 0.000001287 0.000000128 10 6 -0.000002648 0.000002449 0.000001624 11 6 -0.000002398 0.000001112 0.000001172 12 6 -0.000001394 -0.000000201 0.000000301 13 6 -0.000000207 -0.000000137 -0.000000081 14 6 0.000000555 -0.000000951 -0.000000555 15 6 0.000001800 -0.000000879 -0.000000892 16 6 0.000000634 -0.000001697 -0.000000767 17 6 0.000000132 -0.000002671 -0.000001197 18 6 0.000000474 -0.000001555 -0.000000587 19 6 0.000001173 0.000000716 0.000000028 20 6 0.000000658 -0.000000930 -0.000000632 21 6 0.000000198 -0.000001501 -0.000000667 22 6 0.000000328 -0.000000858 -0.000000517 23 6 0.000001046 0.000000161 -0.000000216 24 6 0.000001378 0.000000713 0.000000013 25 6 0.000001124 0.000000258 -0.000000263 26 6 0.000000035 0.000000401 0.000000176 27 6 0.000000463 0.000001485 0.000000520 28 6 0.000000546 0.000001844 0.000000620 29 6 0.000000143 0.000001180 0.000000438 30 6 -0.000000479 0.000000105 0.000000227 31 6 -0.000000536 -0.000000249 0.000000064 32 1 -0.000002853 0.000002937 0.000002010 33 1 -0.000002605 0.000000822 0.000001084 34 1 0.000000502 0.000000521 0.000000166 35 1 0.000000156 -0.000001733 -0.000000762 36 1 -0.000000024 -0.000003291 -0.000001405 37 1 -0.000000277 -0.000002323 -0.000000864 38 1 0.000000039 -0.000001304 -0.000000543 39 1 0.000001833 0.000001589 0.000000130 40 1 0.000001553 0.000000564 -0.000000214 41 1 0.000000877 0.000002033 0.000000588 42 1 0.000000130 0.000001529 0.000000586 43 1 -0.000000801 -0.000000444 0.000000036 44 1 -0.000001901 -0.000000897 0.000000141 45 1 -0.000001456 -0.000000599 0.000000222 46 1 0.000002305 -0.000000213 -0.000000707 47 1 0.000002304 -0.000001646 -0.000001334 48 1 0.000001957 -0.000000616 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000040 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -2.41D-11 DEPred=-3.71D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.27976247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481052D-03 Quartic linear search produced a step of -0.27894. 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 3.27705 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 -0.00000 0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 0.00000 -0.00000 1.89383 A39 1.98791 0.00000 -0.00000 0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 0.00000 -0.00000 2.09402 A57 2.09022 0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 -0.00000 0.00000 0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 0.00000 0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 -0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 -0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 0.00000 -0.00001 0.00000 -0.00000 1.23655 D6 -0.88328 -0.00000 -0.00001 0.00000 -0.00000 -0.88329 D7 -2.98145 -0.00000 -0.00001 0.00000 -0.00000 -2.98145 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08469 D10 -0.00747 -0.00000 -0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07918 -0.00000 -0.00000 0.00000 -0.00000 -3.07918 D13 0.07110 0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57217 0.00000 0.00000 0.00000 0.00000 -1.57217 D15 2.57283 0.00000 0.00000 -0.00000 0.00000 2.57283 D16 0.52017 0.00000 0.00000 -0.00000 0.00000 0.52018 D17 1.49265 0.00000 0.00000 -0.00000 0.00000 1.49265 D18 -0.64553 0.00000 0.00000 -0.00000 0.00000 -0.64553 D19 -2.69819 -0.00000 0.00000 -0.00000 0.00000 -2.69819 D20 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 -0.00000 -0.00000 -0.00000 3.13164 D22 -0.00109 0.00000 -0.00000 0.00000 0.00000 -0.00109 D23 -3.13579 -0.00000 -0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D25 3.13754 -0.00000 -0.00000 -0.00000 -0.00000 3.13754 D26 -0.00670 0.00000 -0.00000 0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 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-0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.049703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.947316 6.664792 2 9 0 -2.011669 10.803086 2.889785 3 9 0 2.350233 9.529767 -0.057547 4 8 0 1.107025 8.410666 4.441996 5 7 0 1.134246 11.170526 5.057577 6 7 0 2.182620 10.901199 5.861192 7 7 0 2.702087 12.555189 4.412914 8 7 0 -0.483037 7.355952 6.490642 9 7 0 3.712668 4.225213 12.039523 10 6 0 3.095555 11.755664 5.439665 11 6 0 1.462569 12.152692 4.199088 12 6 0 -0.086733 10.392884 5.137872 13 6 0 -0.045011 9.172783 4.182602 14 6 0 -1.330233 8.307885 4.366042 15 6 0 -1.303522 7.079305 3.446886 16 6 0 -1.463219 7.860764 5.798671 17 6 0 -2.194725 7.255847 8.035733 18 6 0 -0.875998 7.013139 7.769632 19 6 0 2.938086 4.698480 11.320617 20 6 0 0.107484 6.424508 8.696822 21 6 0 -0.142994 6.372130 10.074297 22 6 0 0.779601 5.803984 10.938436 23 6 0 1.975781 5.285922 10.427747 24 6 0 2.242428 5.340362 9.055413 25 6 0 1.310202 5.907596 8.199322 26 6 0 0.060975 9.664509 2.744028 27 6 0 1.175180 9.353307 1.965690 28 6 0 1.265670 9.842701 0.671710 29 6 0 0.286413 10.641214 0.103403 30 6 0 -0.830067 10.957725 0.870910 31 6 0 -0.920387 10.467533 2.162849 32 1 0 4.075906 11.808368 5.891464 33 1 0 0.775104 12.536825 3.457799 34 1 0 0.974037 7.975482 5.303712 35 1 0 -2.195514 8.928148 4.118702 36 1 0 -2.751248 7.051294 8.938271 37 1 0 -1.057097 6.792701 10.479315 38 1 0 0.584397 5.766565 12.004072 39 1 0 3.171441 4.937615 8.667999 40 1 0 1.505855 5.947261 7.134059 41 1 0 1.965546 8.736542 2.373456 42 1 0 0.399747 11.002902 -0.911416 43 1 0 -1.629385 11.578524 0.483775 44 1 0 -0.934952 11.038165 4.903612 45 1 0 -0.171361 10.052826 6.171528 46 1 0 -0.415560 6.478923 3.655477 47 1 0 -2.191359 6.465076 3.611111 48 1 0 -1.283065 7.385946 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828176 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660607 4.226025 4.800401 0.000000 5 N 5.455299 3.838113 5.507741 2.827809 0.000000 6 N 5.987437 5.141103 6.077861 3.061661 1.348118 7 N 7.641829 5.254454 5.409436 4.440961 2.188837 8 N 2.555512 5.213983 7.458664 2.799583 4.384091 9 N 9.343841 12.639389 13.279068 9.057031 10.180040 10 C 7.260268 5.787317 5.977413 4.017288 2.082093 11 C 6.584166 3.950448 5.078054 3.766719 1.345158 12 C 4.072549 2.987899 5.803116 2.416296 1.449815 13 C 4.022208 2.863042 4.882980 1.405451 2.479356 14 C 2.842613 2.978207 5.882769 2.440607 3.840129 15 C 3.723236 3.831237 5.624566 2.928055 5.027437 16 C 1.734138 4.173689 7.184935 2.957890 4.272068 17 C 1.716966 6.252775 9.556597 5.014988 5.939375 18 C 2.539539 6.282225 8.832141 4.118085 5.355389 19 C 8.188734 11.525850 12.375360 8.027984 9.185145 20 C 3.984525 7.575252 9.555708 4.800776 6.068199 21 C 4.696680 8.645376 10.901428 6.118904 7.058571 22 C 6.071700 9.877398 11.715801 7.007548 7.969319 23 C 6.755381 10.156758 11.317766 6.807935 8.010960 24 C 6.293535 9.271121 10.030394 5.656813 7.155528 25 C 4.977566 7.949329 9.076215 4.519307 6.131880 26 C 5.240805 2.369273 3.620454 2.355725 2.961842 27 C 6.417442 3.621024 2.346354 2.650530 3.586603 28 C 7.575740 4.072242 1.343883 4.036205 4.584345 29 C 7.801802 3.615427 2.349590 4.946932 5.053992 30 C 6.868869 2.344345 3.607688 4.795048 4.629469 31 C 5.549015 1.353488 4.062822 3.679077 3.618724 32 H 8.065547 6.861431 6.600053 4.739154 3.123391 33 H 6.732192 3.330855 4.886828 4.254880 2.134255 34 H 4.165838 4.768315 5.749158 0.974487 3.208513 35 H 2.834389 2.249318 6.202163 3.358433 4.122747 36 H 2.452841 7.155913 10.634505 6.078705 6.864759 37 H 4.417746 8.636860 11.407317 6.614412 7.304969 38 H 6.771127 10.732024 12.757842 8.028039 8.818102 39 H 7.120636 9.729139 9.894312 5.846623 7.485619 40 H 4.918515 7.346147 8.078770 3.670781 5.633149 41 H 6.582536 4.511701 2.585917 2.263209 3.717505 42 H 8.834260 4.505995 2.589134 5.989905 6.016350 43 H 7.291734 2.556625 4.508636 5.761144 5.359457 44 H 4.094924 2.295665 6.138469 3.359540 2.079135 45 H 3.531313 3.836595 6.740431 2.705964 2.048109 46 H 4.207376 4.672498 5.544710 2.582346 5.136041 47 H 3.481028 4.401242 6.593743 3.918550 5.940806 48 H 4.619198 3.528294 4.881604 3.307201 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480034 6.441586 0.000000 9 N 9.223970 11.339089 7.628601 0.000000 10 C 1.319563 1.359513 5.767871 10.032280 0.000000 11 C 2.201658 1.320655 5.660859 11.374546 2.088853 12 C 2.435474 3.602588 3.348133 10.005419 3.474939 13 C 3.281375 4.363515 2.969813 10.016477 4.256129 14 C 4.615288 5.856739 2.477467 10.048949 5.712044 15 C 5.708671 6.852986 3.164518 10.350914 6.722454 16 C 4.747662 6.427108 1.301697 8.885678 6.006792 17 C 6.097407 8.073823 2.308074 7.753217 7.414512 18 C 5.302292 7.401660 1.381215 6.860056 6.610108 19 C 8.297576 10.464221 6.488058 1.157923 9.187722 20 C 5.691024 7.916381 2.466482 5.385898 6.925234 21 C 6.608419 8.853020 3.731772 4.830890 7.807077 22 C 7.329971 9.584214 4.877062 3.508247 8.427492 23 C 7.240687 9.462980 5.082481 2.596094 8.245752 24 C 6.413232 8.591730 4.250743 3.508571 7.413337 25 C 5.582476 7.775907 2.869326 4.832122 6.708435 26 C 3.968310 4.256370 4.434242 11.372205 4.565969 27 C 4.311129 4.309570 5.216733 11.585263 4.639792 28 C 5.375122 4.839162 6.565201 12.913990 5.453559 29 C 6.067563 5.298175 7.223699 13.977670 6.132616 30 C 5.829441 5.251075 6.683904 13.809456 6.076244 31 C 4.847108 4.747991 5.348177 12.569027 5.340843 32 H 2.099620 2.152030 6.400545 9.769074 1.080735 33 H 3.229964 2.150778 6.133718 12.302771 3.150000 34 H 3.214230 4.975278 1.978809 8.181429 4.336946 35 H 5.108547 6.101515 3.321216 10.943657 6.142899 36 H 6.973753 8.972769 3.350893 7.706278 8.279882 37 H 6.978723 9.172728 4.068944 5.637101 8.202047 38 H 8.164176 10.401717 5.836393 3.487564 9.233995 39 H 6.664853 8.738048 4.893306 3.488211 7.544117 40 H 5.159429 7.245710 2.520732 5.647924 6.255851 41 H 4.110616 4.391349 4.985259 10.809134 4.449007 42 H 7.004084 6.004902 8.298796 14.987974 6.940481 43 H 6.626218 5.929052 7.431466 14.701838 6.849620 44 H 3.264195 3.971171 4.035044 10.905866 4.128819 45 H 2.521362 4.196576 2.733515 9.136746 3.756064 46 H 5.583210 6.871276 2.968484 9.613205 6.584471 47 H 6.623725 7.853546 3.464639 10.531507 7.699701 48 H 6.029653 6.830776 4.169509 11.308968 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755014 2.547398 1.559966 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956857 2.518807 1.506662 2.483359 17 C 7.216283 4.762587 4.810669 3.914175 4.677919 18 C 6.680770 4.355660 4.268651 3.669758 4.344339 19 C 10.414346 8.933202 8.936974 8.922582 9.255009 20 C 7.407967 5.334028 5.287197 4.936578 5.475539 21 C 8.397072 6.366940 6.524211 6.143359 6.765316 22 C 9.283930 7.446817 7.594082 7.342839 7.879667 23 C 9.285049 7.636610 7.628442 7.536993 7.918489 24 C 8.402377 6.804418 6.607883 6.600024 6.859538 25 C 7.417973 5.607291 5.350896 5.237110 5.548883 26 C 3.205109 2.506558 1.523983 2.531169 3.006516 27 C 3.592661 3.568736 2.536958 3.623768 3.675458 28 C 4.221045 4.698754 3.806972 4.768906 4.683877 29 C 4.521343 5.054382 4.348103 5.121334 5.137506 30 C 4.214367 4.367900 3.843128 4.414494 4.679952 31 C 3.558723 3.090519 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181551 6.618658 7.568239 33 H 1.081515 2.856902 3.537613 4.810539 5.839977 34 H 4.348327 2.645102 1.931029 2.509856 3.072167 35 H 4.877061 2.762448 2.165316 1.092984 2.159909 36 H 8.138819 5.719169 5.868630 4.950109 5.679084 37 H 8.632466 6.514134 6.807180 6.304165 7.042579 38 H 10.122825 8.306501 8.554173 8.274275 8.860754 39 H 8.657295 7.268937 6.957082 7.080298 7.202232 40 H 6.864642 5.126857 4.638995 4.612793 4.771726 41 H 3.905893 3.820643 2.739645 3.875088 3.819096 42 H 5.344985 6.099399 5.431038 6.173129 6.106598 43 H 4.867586 5.044416 4.688194 5.085132 5.397146 44 H 2.736171 1.091211 2.188950 2.810633 4.234438 45 H 3.312052 1.091443 2.178593 2.765427 4.188949 46 H 6.001212 4.198179 2.769846 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788067 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236343 5.758852 10.319742 6.777576 27 C 4.886776 7.252656 6.585549 10.596693 7.417950 28 C 6.136827 8.537856 7.935594 11.944002 8.799310 29 C 6.574815 8.974331 8.560677 12.968166 9.573896 30 C 5.854475 8.179295 7.946963 12.750431 9.092522 31 C 4.506563 6.813928 6.585652 11.490626 7.752120 32 H 6.802506 8.040158 7.144444 9.017806 7.252886 33 H 5.688174 7.593819 7.199246 11.311147 8.077964 34 H 2.489651 4.245335 3.229473 7.127368 3.830096 35 H 2.120816 4.259075 4.328703 9.803648 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776262 4.027370 2.685754 4.597608 2.150682 41 H 4.924989 7.180647 6.337445 9.864252 6.984473 42 H 7.639958 10.041075 9.638793 13.993267 10.647317 43 H 6.488257 8.719932 8.630993 13.624755 9.850622 44 H 3.343064 5.069826 4.941496 9.816821 6.063081 45 H 2.571587 3.923309 3.505731 8.052999 4.429397 46 H 2.756875 4.791209 4.174166 8.554021 5.068698 47 H 2.695098 4.494731 4.395889 9.427011 5.581288 48 H 3.437675 5.711743 5.399206 10.229414 6.521053 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086715 9.048649 7.955538 6.740564 27 C 8.739251 9.657347 9.422898 8.216260 7.123856 28 C 10.121158 11.043240 10.791142 9.566169 8.494232 29 C 10.854870 11.876025 11.752668 10.586006 9.433938 30 C 10.305439 11.423972 11.461905 10.391395 9.153697 31 C 8.942464 10.082141 10.175727 9.154164 7.887177 32 H 8.052818 8.508241 8.217706 7.430162 6.913351 33 H 9.089797 10.064348 10.129038 9.234469 8.167928 34 H 5.155287 6.041798 5.873071 4.756884 3.574034 35 H 6.798175 8.069726 8.394615 7.545771 6.169703 36 H 2.924861 4.245390 5.261168 5.279945 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327025 9.130457 8.762334 7.500618 6.509465 42 H 11.934175 12.945734 12.796264 11.610234 10.478389 43 H 11.013356 12.183943 12.307585 11.286213 10.016500 44 H 7.009641 8.170400 8.489802 7.732927 6.498089 45 H 5.364693 6.456036 6.741587 6.029137 4.846639 46 H 6.425492 7.411170 7.280481 6.125401 4.893996 47 H 6.780650 7.934313 8.076013 7.110828 5.798568 48 H 7.825736 8.926590 8.916026 7.805456 6.523618 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463812 6.245567 7.015993 7.070935 33 H 3.044610 3.538536 3.906565 3.883830 3.429595 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287396 8.326643 9.605395 10.008487 9.166975 37 H 8.326585 9.166328 10.530283 11.147897 10.474750 38 H 10.060634 10.676276 12.062398 12.863784 12.365118 39 H 8.192189 8.270692 9.572485 10.686755 10.632421 40 H 5.931103 6.198592 7.549443 8.541098 8.353940 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347504 3.694309 4.800458 5.516762 5.290113 47 H 4.007644 4.731055 5.656808 5.990284 5.435597 48 H 2.667870 3.178205 3.938812 4.281179 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972130 4.165174 0.000000 34 H 4.434431 4.965688 4.924715 0.000000 35 H 2.796608 7.125241 4.720584 3.515377 0.000000 36 H 7.805708 8.861309 8.518320 5.286009 5.201890 37 H 9.093221 8.517804 9.254923 5.684307 6.805404 38 H 11.009684 9.276744 10.904658 7.065831 8.938824 39 H 9.467841 7.465550 9.520326 5.037425 8.088551 40 H 7.143699 6.519338 7.580979 2.783286 5.628339 41 H 3.371838 5.125048 4.127360 3.185703 4.516306 42 H 3.388287 7.774452 4.645843 6.937067 6.028439 43 H 2.134542 7.864240 3.942680 6.556791 4.534059 44 H 2.799573 5.165051 2.694559 3.631025 2.580169 45 H 4.099089 4.604306 3.798733 2.525946 3.094543 46 H 4.288566 7.319555 6.176968 2.624375 3.062927 47 H 4.442127 8.545723 6.759404 3.894349 2.514834 48 H 3.111807 7.776611 5.647059 3.725730 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304742 0.000000 38 H 4.709161 2.464213 0.000000 39 H 6.294357 4.960115 4.302248 0.000000 40 H 4.753630 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866783 10.172370 7.450322 5.536673 42 H 11.070696 12.230983 13.937832 11.671983 9.566225 43 H 9.655718 11.096956 13.091866 11.581499 9.261055 44 H 5.955883 7.009090 8.973000 8.261343 6.070398 45 H 4.829066 5.474483 7.277484 6.600915 4.538192 46 H 5.804392 6.861107 8.438389 6.353548 4.009368 47 H 5.388484 6.968939 8.867612 7.527607 5.133097 48 H 6.710688 8.105497 9.918301 8.070989 5.680790 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522795 6.479786 6.126908 4.755449 4.377549 47 H 4.896040 6.910786 6.020249 4.915512 4.848514 48 H 3.518270 5.183744 4.622191 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939908990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000006 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2348 1315. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000031 -0.000002924 -0.000001251 2 9 -0.000000997 -0.000001331 -0.000000269 3 9 0.000001055 0.000002919 0.000000910 4 8 0.000000464 0.000000798 0.000000286 5 7 -0.000002006 0.000000713 0.000000810 6 7 -0.000002069 0.000001468 0.000001313 7 7 -0.000002937 0.000002107 0.000001713 8 7 0.000000517 -0.000000950 -0.000000550 9 7 0.000001242 0.000001212 0.000000110 10 6 -0.000002612 0.000002282 0.000001637 11 6 -0.000002551 0.000001276 0.000001224 12 6 -0.000001428 -0.000000325 0.000000277 13 6 -0.000000159 -0.000000004 0.000000031 14 6 0.000000587 -0.000001065 -0.000000617 15 6 0.000001814 -0.000000905 -0.000000895 16 6 0.000000473 -0.000001596 -0.000000779 17 6 0.000000247 -0.000002603 -0.000001124 18 6 0.000000459 -0.000001562 -0.000000702 19 6 0.000001366 0.000000676 0.000000218 20 6 0.000000641 -0.000000909 -0.000000588 21 6 0.000000213 -0.000001426 -0.000000719 22 6 0.000000203 -0.000000776 -0.000000418 23 6 0.000000889 0.000000224 -0.000000272 24 6 0.000001353 0.000000699 -0.000000275 25 6 0.000001140 0.000000191 -0.000000268 26 6 0.000000004 0.000000391 0.000000123 27 6 0.000000512 0.000001502 0.000000485 28 6 0.000000513 0.000001876 0.000000636 29 6 0.000000092 0.000001190 0.000000449 30 6 -0.000000431 0.000000092 0.000000166 31 6 -0.000000474 -0.000000275 0.000000031 32 1 -0.000002829 0.000002958 0.000002037 33 1 -0.000002574 0.000000815 0.000001058 34 1 0.000000508 0.000000599 0.000000063 35 1 0.000000131 -0.000001730 -0.000000751 36 1 0.000000029 -0.000003285 -0.000001378 37 1 -0.000000242 -0.000002259 -0.000000855 38 1 0.000000075 -0.000001283 -0.000000517 39 1 0.000001854 0.000001507 0.000000135 40 1 0.000001531 0.000000521 -0.000000170 41 1 0.000000870 0.000002062 0.000000606 42 1 0.000000124 0.000001514 0.000000597 43 1 -0.000000826 -0.000000468 0.000000036 44 1 -0.000001860 -0.000000913 0.000000143 45 1 -0.000001484 -0.000000558 0.000000168 46 1 0.000002271 -0.000000187 -0.000000730 47 1 0.000002306 -0.000001630 -0.000001327 48 1 0.000001963 -0.000000627 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000086 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 4.50D-11 DEPred=-1.05D-11 R=-4.29D+00 Trust test=-4.29D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.83983319D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29373 0.70627 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 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1.85966 A18 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -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 0.000013 0.000004 NO Predicted change in Energy=-2.330078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963072 7.947331 6.664799 2 9 0 -2.011673 10.803077 2.889778 3 9 0 2.350242 9.529771 -0.057542 4 8 0 1.107028 8.410674 4.442001 5 7 0 1.134238 11.170535 5.057575 6 7 0 2.182610 10.901215 5.861194 7 7 0 2.702076 12.555201 4.412912 8 7 0 -0.483035 7.355951 6.490642 9 7 0 3.712662 4.225186 12.039515 10 6 0 3.095544 11.755682 5.439668 11 6 0 1.462560 12.152699 4.199083 12 6 0 -0.086738 10.392889 5.137869 13 6 0 -0.045010 9.172785 4.182603 14 6 0 -1.330230 8.307884 4.366043 15 6 0 -1.303514 7.079302 3.446890 16 6 0 -1.463216 7.860766 5.798673 17 6 0 -2.194720 7.255862 8.035739 18 6 0 -0.875995 7.013144 7.769634 19 6 0 2.938081 4.698459 11.320611 20 6 0 0.107486 6.424507 8.696823 21 6 0 -0.142984 6.372142 10.074300 22 6 0 0.779608 5.803989 10.938436 23 6 0 1.975779 5.285908 10.427743 24 6 0 2.242418 5.340336 9.055408 25 6 0 1.310194 5.907577 8.199318 26 6 0 0.060976 9.664509 2.744028 27 6 0 1.175185 9.353310 1.965693 28 6 0 1.265676 9.842701 0.671713 29 6 0 0.286417 10.641208 0.103401 30 6 0 -0.830067 10.957716 0.870905 31 6 0 -0.920388 10.467526 2.162845 32 1 0 4.075893 11.808390 5.891470 33 1 0 0.775096 12.536826 3.457791 34 1 0 0.974039 7.975488 5.303716 35 1 0 -2.195513 8.928144 4.118701 36 1 0 -2.751241 7.051315 8.938279 37 1 0 -1.057079 6.792728 10.479320 38 1 0 0.584411 5.766580 12.004075 39 1 0 3.171423 4.937574 8.667990 40 1 0 1.505840 5.947233 7.134054 41 1 0 1.965553 8.736550 2.373462 42 1 0 0.399751 11.002895 -0.911419 43 1 0 -1.629387 11.578511 0.483767 44 1 0 -0.934959 11.038166 4.903606 45 1 0 -0.171367 10.052834 6.171527 46 1 0 -0.415550 6.478923 3.655484 47 1 0 -2.191349 6.465070 3.611115 48 1 0 -1.283056 7.385940 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828170 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455288 3.838115 5.507739 2.827809 0.000000 6 N 5.987425 5.141105 6.077861 3.061663 1.348118 7 N 7.641817 5.254456 5.409433 4.440961 2.188837 8 N 2.555512 5.213985 7.458664 2.799584 4.384097 9 N 9.343841 12.639397 13.279066 9.057033 10.180060 10 C 7.260256 5.787319 5.977413 4.017289 2.082093 11 C 6.584155 3.950450 5.078049 3.766718 1.345158 12 C 4.072538 2.987900 5.803115 2.416296 1.449815 13 C 4.022203 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723243 3.831235 5.624569 2.928055 5.027437 16 C 1.734138 4.173688 7.184935 2.957889 4.272068 17 C 1.716966 6.252772 9.556596 5.014985 5.939367 18 C 2.539539 6.282226 8.832140 4.118083 5.355390 19 C 8.188734 11.525856 12.375358 8.027986 9.185163 20 C 3.984525 7.575254 9.555706 4.800776 6.068206 21 C 4.696681 8.645377 10.901423 6.118899 7.058569 22 C 6.071701 9.877400 11.715796 7.007544 7.969322 23 C 6.755381 10.156764 11.317765 6.807936 8.010976 24 C 6.293534 9.271129 10.030396 5.656819 7.155554 25 C 4.977565 7.949336 9.076218 4.519314 6.131903 26 C 5.240803 2.369273 3.620454 2.355725 2.961842 27 C 6.417440 3.621024 2.346354 2.650530 3.586602 28 C 7.575739 4.072242 1.343883 4.036205 4.584344 29 C 7.801801 3.615427 2.349590 4.946932 5.053991 30 C 6.868867 2.344345 3.607688 4.795048 4.629470 31 C 5.549012 1.353488 4.062822 3.679077 3.618725 32 H 8.065534 6.861433 6.600054 4.739156 3.123391 33 H 6.732182 3.330857 4.886822 4.254878 2.134255 34 H 4.165835 4.768315 5.749158 0.974487 3.208515 35 H 2.834388 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155910 10.634504 6.078701 6.864749 37 H 4.417748 8.636857 11.407309 6.614403 7.304956 38 H 6.771128 10.732025 12.757835 8.028033 8.818100 39 H 7.120635 9.729149 9.894317 5.846634 7.485654 40 H 4.918513 7.346156 8.078778 3.670796 5.633182 41 H 6.582536 4.511701 2.585917 2.263209 3.717503 42 H 8.834259 4.505995 2.589134 5.989905 6.016350 43 H 7.291731 2.556625 4.508636 5.761144 5.359458 44 H 4.094912 2.295666 6.138468 3.359539 2.079135 45 H 3.531300 3.836596 6.740431 2.705964 2.048109 46 H 4.207382 4.672496 5.544713 2.582346 5.136042 47 H 3.481039 4.401240 6.593746 3.918550 5.940806 48 H 4.619204 3.528292 4.881607 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480041 6.441592 0.000000 9 N 9.223994 11.339114 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032307 0.000000 11 C 2.201658 1.320655 5.660864 11.374568 2.088853 12 C 2.435474 3.602588 3.348140 10.005434 3.474939 13 C 3.281376 4.363514 2.969815 10.016482 4.256130 14 C 4.615289 5.856739 2.477467 10.048948 5.712045 15 C 5.708672 6.852986 3.164514 10.350903 6.722455 16 C 4.747661 6.427108 1.301697 8.885677 6.006791 17 C 6.097397 8.073814 2.308074 7.753217 7.414503 18 C 5.302292 7.401660 1.381215 6.860055 6.610108 19 C 8.297598 10.464244 6.488058 1.157923 9.187746 20 C 5.691031 7.916388 2.466482 5.385898 6.925242 21 C 6.608415 8.853016 3.731771 4.830890 7.807072 22 C 7.329973 9.584217 4.877061 3.508247 8.427494 23 C 7.240706 9.462998 5.082480 2.596094 8.245771 24 C 6.413264 8.591760 4.250744 3.508571 7.413371 25 C 5.582504 7.775932 2.869326 4.832122 6.708463 26 C 3.968312 4.256370 4.434243 11.372208 4.565970 27 C 4.311130 4.309568 5.216733 11.585264 4.639792 28 C 5.375122 4.839160 6.565201 12.913991 5.453559 29 C 6.067564 5.298175 7.223699 13.977672 6.132617 30 C 5.829443 5.251077 6.683905 13.809460 6.076246 31 C 4.847109 4.747992 5.348178 12.569032 5.340844 32 H 2.099620 2.152030 6.400551 9.769104 1.080735 33 H 3.229964 2.150778 6.133723 12.302790 3.150000 34 H 3.214234 4.975280 1.978809 8.181431 4.336949 35 H 5.108547 6.101515 3.321216 10.943658 6.142899 36 H 6.973741 8.972758 3.350893 7.706277 8.279870 37 H 6.978706 9.172712 4.068943 5.637101 8.202029 38 H 8.164171 10.401713 5.836392 3.487564 9.233989 39 H 6.664897 8.738090 4.893307 3.488211 7.544164 40 H 5.159470 7.245746 2.520732 5.647925 6.255892 41 H 4.110616 4.391346 4.985259 10.809134 4.449006 42 H 7.004085 6.004902 8.298797 14.987975 6.940482 43 H 6.626219 5.929054 7.431466 14.701843 6.849622 44 H 3.264195 3.971171 4.035050 10.905883 4.128819 45 H 2.521362 4.196575 2.733523 9.136764 3.756064 46 H 5.583212 6.871277 2.968477 9.613191 6.584472 47 H 6.623726 7.853546 3.464633 10.531493 7.699702 48 H 6.029655 6.830777 4.169505 11.308958 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956856 2.518806 1.506662 2.483359 17 C 7.216276 4.762580 4.810666 3.914175 4.677922 18 C 6.680771 4.355662 4.268651 3.669757 4.344337 19 C 10.414365 8.933216 8.936978 8.922581 9.254999 20 C 7.407973 5.334034 5.287199 4.936577 5.475534 21 C 8.397070 6.366939 6.524208 6.143358 6.765313 22 C 9.283933 7.446820 7.594081 7.342838 7.879663 23 C 9.285064 7.636622 7.628446 7.536992 7.918480 24 C 8.402402 6.804437 6.607891 6.600023 6.859527 25 C 7.417995 5.607309 5.350903 5.237110 5.548872 26 C 3.205108 2.506558 1.523983 2.531169 3.006517 27 C 3.592658 3.568736 2.536958 3.623769 3.675460 28 C 4.221042 4.698754 3.806972 4.768906 4.683879 29 C 4.521342 5.054382 4.348103 5.121334 5.137507 30 C 4.214368 4.367900 3.843128 4.414494 4.679951 31 C 3.558724 3.090520 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181552 6.618658 7.568240 33 H 1.081515 2.856902 3.537612 4.810538 5.839975 34 H 4.348328 2.645104 1.931029 2.509855 3.072165 35 H 4.877060 2.762447 2.165317 1.092984 2.159909 36 H 8.138809 5.719161 5.868627 4.950110 5.679089 37 H 8.632453 6.514124 6.807173 6.304163 7.042580 38 H 10.122823 8.306500 8.554170 8.274274 8.860751 39 H 8.657330 7.268963 6.957093 7.080298 7.202218 40 H 6.864673 5.126882 4.639008 4.612793 4.771711 41 H 3.905889 3.820641 2.739645 3.875089 3.819099 42 H 5.344983 6.099399 5.431038 6.173129 6.106599 43 H 4.867588 5.044417 4.688193 5.085132 5.397145 44 H 2.736171 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178594 2.765427 4.188949 46 H 6.001211 4.198180 2.769846 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236341 5.758851 10.319746 6.777576 27 C 4.886776 7.252655 6.585549 10.596694 7.417950 28 C 6.136827 8.537855 7.935593 11.944003 8.799310 29 C 6.574816 8.974330 8.560677 12.968168 9.573896 30 C 5.854474 8.179293 7.946963 12.750435 9.092523 31 C 4.506563 6.813926 6.585652 11.490631 7.752122 32 H 6.802505 8.040148 7.144444 9.017833 7.252893 33 H 5.688173 7.593813 7.199248 11.311164 8.077970 34 H 2.489650 4.245332 3.229472 7.127370 3.830096 35 H 2.120816 4.259075 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936580 37 H 4.818102 2.734924 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776261 4.027368 2.685753 4.597609 2.150682 41 H 4.924990 7.180646 6.337444 9.864251 6.984472 42 H 7.639958 10.041074 9.638793 13.993269 10.647317 43 H 6.488256 8.719930 8.630993 13.624759 9.850623 44 H 3.343063 5.069821 4.941498 9.816836 6.063088 45 H 2.571586 3.923301 3.505733 8.053016 4.429405 46 H 2.756875 4.791213 4.174163 8.554009 5.068691 47 H 2.695098 4.494737 4.395887 9.426998 5.581282 48 H 3.437675 5.711747 5.399205 10.229404 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038294 9.086714 9.048652 7.955544 6.740570 27 C 8.739247 9.657343 9.422898 8.216265 7.123861 28 C 10.121154 11.043237 10.791142 9.566173 8.494236 29 C 10.854867 11.876023 11.752669 10.586010 9.433942 30 C 10.305437 11.423972 11.461908 10.391401 9.153702 31 C 8.942463 10.082141 10.175731 9.154171 7.887183 32 H 8.052812 8.508243 8.217727 7.430199 6.913382 33 H 9.089796 10.064352 10.129052 9.234491 8.167947 34 H 5.155282 6.041795 5.873073 4.756890 3.574042 35 H 6.798175 8.069726 8.394616 7.545772 6.169704 36 H 2.924862 4.245391 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327019 9.130452 8.762333 7.500621 6.509469 42 H 11.934171 12.945732 12.796265 11.610238 10.478392 43 H 11.013355 12.183943 12.307589 11.286219 10.016505 44 H 7.009642 8.170406 8.489815 7.732946 6.498106 45 H 5.364693 6.456041 6.741602 6.029160 4.846661 46 H 6.425488 7.411163 7.280470 6.125386 4.893982 47 H 6.780648 7.934308 8.076001 7.110812 5.798553 48 H 7.825733 8.926586 8.916018 7.805445 6.523608 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533731 5.463813 6.245568 7.015995 7.070938 33 H 3.044607 3.538531 3.906560 3.883826 3.429594 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287393 8.326642 9.605394 10.008485 9.166973 37 H 8.326579 9.166320 10.530275 11.147891 10.474746 38 H 10.060631 10.676270 12.062392 12.863780 12.365116 39 H 8.192198 8.270700 9.572492 10.686762 10.632430 40 H 5.931113 6.198601 7.549451 8.541106 8.353948 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917403 4.969034 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347504 3.694311 4.800460 5.516762 5.290112 47 H 4.007645 4.731057 5.656810 5.990285 5.435596 48 H 2.667871 3.178208 3.938815 4.281180 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972129 4.165174 0.000000 34 H 4.434431 4.965691 4.924716 0.000000 35 H 2.796607 7.125241 4.720584 3.515376 0.000000 36 H 7.805705 8.861296 8.518312 5.286006 5.201890 37 H 9.093216 8.517783 9.254912 5.684298 6.805403 38 H 11.009683 9.276737 10.904658 7.065826 8.938824 39 H 9.467851 7.465604 9.520357 5.037436 8.088552 40 H 7.143708 6.519383 7.581006 2.783302 5.628339 41 H 3.371838 5.125048 4.127355 3.185702 4.516307 42 H 3.388287 7.774454 4.645839 6.937067 6.028440 43 H 2.134542 7.864243 3.942680 6.556791 4.534059 44 H 2.799573 5.165051 2.694560 3.631027 2.580168 45 H 4.099089 4.604305 3.798733 2.525949 3.094542 46 H 4.288565 7.319557 6.176966 2.624373 3.062927 47 H 4.442126 8.545724 6.759403 3.894347 2.514834 48 H 3.111806 7.776613 5.647057 3.725729 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479221 0.000000 41 H 8.257420 8.866774 10.172363 7.450330 5.536683 42 H 11.070695 12.230977 13.937828 11.671990 9.566232 43 H 9.655716 11.096952 13.091865 11.581508 9.261062 44 H 5.955876 7.009083 8.973002 8.261367 6.070420 45 H 4.829056 5.474473 7.277485 6.600943 4.538221 46 H 5.804396 6.861106 8.438384 6.353531 4.009350 47 H 5.388491 6.968943 8.867609 7.527586 5.133076 48 H 6.710692 8.105497 9.918297 8.070975 5.680777 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479787 6.126907 4.755449 4.377549 47 H 4.896043 6.910787 6.020248 4.915512 4.848513 48 H 3.518273 5.183745 4.622189 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938186446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000004 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 841. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2612 501. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000003 -0.000002950 -0.000001240 2 9 -0.000000961 -0.000001322 -0.000000273 3 9 0.000001050 0.000002901 0.000000901 4 8 0.000000469 0.000000850 0.000000235 5 7 -0.000001966 0.000000704 0.000000813 6 7 -0.000002080 0.000001414 0.000001240 7 7 -0.000002915 0.000002099 0.000001691 8 7 0.000000506 -0.000000869 -0.000000564 9 7 0.000001292 0.000001239 0.000000160 10 6 -0.000002619 0.000002292 0.000001649 11 6 -0.000002573 0.000001328 0.000001284 12 6 -0.000001472 -0.000000281 0.000000294 13 6 -0.000000147 -0.000000053 0.000000015 14 6 0.000000559 -0.000001066 -0.000000605 15 6 0.000001852 -0.000000891 -0.000000900 16 6 0.000000566 -0.000001572 -0.000000746 17 6 0.000000216 -0.000002657 -0.000001164 18 6 0.000000451 -0.000001553 -0.000000709 19 6 0.000001125 0.000000770 -0.000000003 20 6 0.000000636 -0.000000915 -0.000000609 21 6 0.000000202 -0.000001494 -0.000000638 22 6 0.000000336 -0.000000871 -0.000000470 23 6 0.000000987 0.000000195 -0.000000231 24 6 0.000001384 0.000000720 -0.000000054 25 6 0.000001200 0.000000206 -0.000000264 26 6 -0.000000012 0.000000388 0.000000145 27 6 0.000000499 0.000001489 0.000000481 28 6 0.000000527 0.000001879 0.000000629 29 6 0.000000095 0.000001182 0.000000462 30 6 -0.000000435 0.000000112 0.000000185 31 6 -0.000000504 -0.000000245 0.000000028 32 1 -0.000002821 0.000002936 0.000002017 33 1 -0.000002592 0.000000818 0.000001076 34 1 0.000000476 0.000000563 0.000000097 35 1 0.000000129 -0.000001734 -0.000000758 36 1 0.000000002 -0.000003294 -0.000001389 37 1 -0.000000274 -0.000002304 -0.000000861 38 1 0.000000042 -0.000001300 -0.000000551 39 1 0.000001838 0.000001570 0.000000127 40 1 0.000001547 0.000000551 -0.000000182 41 1 0.000000866 0.000002037 0.000000592 42 1 0.000000125 0.000001522 0.000000593 43 1 -0.000000805 -0.000000453 0.000000035 44 1 -0.000001850 -0.000000911 0.000000154 45 1 -0.000001476 -0.000000582 0.000000159 46 1 0.000002269 -0.000000193 -0.000000724 47 1 0.000002299 -0.000001635 -0.000001326 48 1 0.000001953 -0.000000619 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000018 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -6.37D-11 DEPred=-2.33D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.19203094D-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= 2.21481051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 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-1.04202 D48 -0.02092 0.00000 0.00000 0.00000 0.00000 -0.02091 D49 -3.13087 0.00000 0.00000 0.00000 0.00000 -3.13086 D50 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 D51 -1.06189 0.00000 0.00000 0.00000 0.00000 -1.06188 D52 -2.12303 0.00000 0.00000 0.00000 0.00000 -2.12303 D53 1.05021 0.00000 0.00000 0.00000 0.00000 1.05021 D54 1.01284 -0.00000 0.00000 -0.00000 -0.00000 1.01284 D55 3.10673 -0.00000 0.00000 -0.00000 -0.00000 3.10673 D56 -1.08296 -0.00000 0.00000 -0.00000 -0.00000 -1.08296 D57 -1.11989 0.00000 0.00000 -0.00000 -0.00000 -1.11989 D58 0.97399 0.00000 0.00000 -0.00000 -0.00000 0.97399 D59 3.06749 -0.00000 0.00000 -0.00000 -0.00000 3.06749 D60 3.09460 0.00000 0.00000 -0.00000 -0.00000 3.09460 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99879 0.00000 0.00000 -0.00000 -0.00000 0.99879 D63 2.35112 0.00000 0.00000 0.00001 0.00001 2.35113 D64 -0.81283 0.00000 0.00000 0.00001 0.00001 -0.81282 D65 -1.79292 0.00000 0.00000 0.00001 0.00001 -1.79292 D66 1.32631 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-0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.834948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963077 7.947319 6.664794 2 9 0 -2.011669 10.803084 2.889784 3 9 0 2.350236 9.529768 -0.057546 4 8 0 1.107025 8.410666 4.441997 5 7 0 1.134244 11.170527 5.057577 6 7 0 2.182618 10.901200 5.861191 7 7 0 2.702084 12.555192 4.412915 8 7 0 -0.483037 7.355951 6.490641 9 7 0 3.712668 4.225210 12.039522 10 6 0 3.095553 11.755666 5.439666 11 6 0 1.462565 12.152696 4.199090 12 6 0 -0.086734 10.392883 5.137871 13 6 0 -0.045011 9.172782 4.182602 14 6 0 -1.330233 8.307884 4.366042 15 6 0 -1.303522 7.079304 3.446886 16 6 0 -1.463219 7.860764 5.798671 17 6 0 -2.194724 7.255851 8.035734 18 6 0 -0.875997 7.013140 7.769632 19 6 0 2.938086 4.698478 11.320616 20 6 0 0.107484 6.424508 8.696822 21 6 0 -0.142992 6.372133 10.074297 22 6 0 0.779603 5.803986 10.938436 23 6 0 1.975781 5.285920 10.427746 24 6 0 2.242427 5.340357 9.055412 25 6 0 1.310201 5.907592 8.199321 26 6 0 0.060975 9.664508 2.744028 27 6 0 1.175181 9.353307 1.965690 28 6 0 1.265672 9.842701 0.671711 29 6 0 0.286415 10.641213 0.103403 30 6 0 -0.830066 10.957723 0.870909 31 6 0 -0.920387 10.467531 2.162848 32 1 0 4.075904 11.808369 5.891464 33 1 0 0.775100 12.536829 3.457802 34 1 0 0.974036 7.975482 5.303712 35 1 0 -2.195514 8.928147 4.118702 36 1 0 -2.751246 7.051300 8.938273 37 1 0 -1.057093 6.792707 10.479316 38 1 0 0.584401 5.766570 12.004073 39 1 0 3.171438 4.937607 8.667997 40 1 0 1.505852 5.947255 7.134058 41 1 0 1.965547 8.736543 2.373457 42 1 0 0.399750 11.002902 -0.911416 43 1 0 -1.629384 11.578522 0.483773 44 1 0 -0.934953 11.038164 4.903610 45 1 0 -0.171363 10.052826 6.171528 46 1 0 -0.415560 6.478922 3.655477 47 1 0 -2.191359 6.465075 3.611112 48 1 0 -1.283066 7.385945 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828175 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660606 4.226025 4.800401 0.000000 5 N 5.455296 3.838113 5.507741 2.827810 0.000000 6 N 5.987434 5.141103 6.077859 3.061661 1.348118 7 N 7.641825 5.254453 5.409437 4.440963 2.188837 8 N 2.555512 5.213983 7.458664 2.799583 4.384092 9 N 9.343841 12.639390 13.279067 9.057031 10.180042 10 C 7.260265 5.787316 5.977412 4.017289 2.082093 11 C 6.584163 3.950448 5.078057 3.766722 1.345158 12 C 4.072546 2.987899 5.803115 2.416296 1.449815 13 C 4.022207 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723238 3.831237 5.624568 2.928055 5.027438 16 C 1.734138 4.173689 7.184935 2.957889 4.272068 17 C 1.716966 6.252774 9.556597 5.014987 5.939372 18 C 2.539539 6.282225 8.832141 4.118084 5.355388 19 C 8.188734 11.525851 12.375359 8.027984 9.185147 20 C 3.984525 7.575252 9.555707 4.800775 6.068199 21 C 4.696681 8.645376 10.901426 6.118902 7.058569 22 C 6.071700 9.877398 11.715799 7.007546 7.969318 23 C 6.755382 10.156759 11.317766 6.807934 8.010961 24 C 6.293535 9.271122 10.030394 5.656813 7.155532 25 C 4.977566 7.949331 9.076215 4.519308 6.131884 26 C 5.240805 2.369273 3.620454 2.355725 2.961842 27 C 6.417441 3.621024 2.346354 2.650531 3.586604 28 C 7.575740 4.072242 1.343883 4.036205 4.584345 29 C 7.801802 3.615427 2.349590 4.946933 5.053992 30 C 6.868869 2.344345 3.607688 4.795048 4.629469 31 C 5.549015 1.353488 4.062822 3.679078 3.618724 32 H 8.065544 6.861431 6.600051 4.739154 3.123391 33 H 6.732188 3.330855 4.886834 4.254883 2.134255 34 H 4.165837 4.768315 5.749158 0.974487 3.208513 35 H 2.834389 2.249317 6.202164 3.358433 4.122747 36 H 2.452841 7.155912 10.634504 6.078703 6.864755 37 H 4.417746 8.636859 11.407315 6.614410 7.304965 38 H 6.771128 10.732023 12.757840 8.028037 8.818100 39 H 7.120636 9.729140 9.894312 5.846624 7.485625 40 H 4.918516 7.346149 8.078772 3.670783 5.633155 41 H 6.582536 4.511701 2.585917 2.263209 3.717505 42 H 8.834260 4.505995 2.589134 5.989905 6.016350 43 H 7.291734 2.556625 4.508636 5.761144 5.359457 44 H 4.094921 2.295665 6.138469 3.359540 2.079135 45 H 3.531309 3.836595 6.740431 2.705964 2.048109 46 H 4.207377 4.672497 5.544711 2.582346 5.136042 47 H 3.481030 4.401242 6.593746 3.918550 5.940806 48 H 4.619199 3.528293 4.881606 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480035 6.441587 0.000000 9 N 9.223972 11.339092 7.628601 0.000000 10 C 1.319563 1.359513 5.767872 10.032284 0.000000 11 C 2.201658 1.320655 5.660860 11.374549 2.088853 12 C 2.435474 3.602588 3.348134 10.005421 3.474939 13 C 3.281375 4.363515 2.969813 10.016477 4.256129 14 C 4.615288 5.856739 2.477467 10.048950 5.712044 15 C 5.708671 6.852987 3.164518 10.350913 6.722454 16 C 4.747661 6.427108 1.301697 8.885678 6.006792 17 C 6.097403 8.073819 2.308074 7.753217 7.414509 18 C 5.302291 7.401659 1.381215 6.860056 6.610107 19 C 8.297579 10.464224 6.488058 1.157923 9.187725 20 C 5.691024 7.916381 2.466482 5.385899 6.925234 21 C 6.608417 8.853018 3.731772 4.830890 7.807075 22 C 7.329970 9.584213 4.877062 3.508247 8.427491 23 C 7.240689 9.462982 5.082481 2.596094 8.245754 24 C 6.413236 8.591735 4.250744 3.508571 7.413342 25 C 5.582480 7.775911 2.869326 4.832122 6.708439 26 C 3.968310 4.256371 4.434242 11.372205 4.565968 27 C 4.311129 4.309571 5.216733 11.585263 4.639791 28 C 5.375120 4.839163 6.565201 12.913990 5.453558 29 C 6.067562 5.298176 7.223699 13.977670 6.132615 30 C 5.829440 5.251075 6.683905 13.809456 6.076243 31 C 4.847107 4.747991 5.348177 12.569028 5.340842 32 H 2.099620 2.152030 6.400545 9.769077 1.080735 33 H 3.229964 2.150778 6.133720 12.302774 3.150000 34 H 3.214230 4.975280 1.978808 8.181429 4.336947 35 H 5.108546 6.101514 3.321216 10.943657 6.142898 36 H 6.973749 8.972764 3.350893 7.706278 8.279878 37 H 6.978719 9.172723 4.068944 5.637101 8.202043 38 H 8.164173 10.401714 5.836393 3.487564 9.233992 39 H 6.664860 8.738055 4.893307 3.488212 7.544124 40 H 5.159435 7.245717 2.520732 5.647924 6.255858 41 H 4.110615 4.391350 4.985259 10.809134 4.449006 42 H 7.004083 6.004903 8.298796 14.987973 6.940479 43 H 6.626217 5.929052 7.431466 14.701838 6.849619 44 H 3.264195 3.971170 4.035045 10.905868 4.128819 45 H 2.521363 4.196576 2.733516 9.136748 3.756065 46 H 5.583211 6.871278 2.968483 9.613204 6.584472 47 H 6.623726 7.853547 3.464638 10.531507 7.699702 48 H 6.029654 6.830778 4.169509 11.308968 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956856 2.518807 1.506662 2.483360 17 C 7.216280 4.762584 4.810667 3.914175 4.677920 18 C 6.680770 4.355660 4.268651 3.669758 4.344339 19 C 10.414349 8.933203 8.936974 8.922582 9.255009 20 C 7.407967 5.334028 5.287197 4.936578 5.475539 21 C 8.397070 6.366939 6.524210 6.143359 6.765316 22 C 9.283929 7.446816 7.594081 7.342839 7.879667 23 C 9.285050 7.636611 7.628442 7.536993 7.918489 24 C 8.402381 6.804421 6.607884 6.600024 6.859538 25 C 7.417977 5.607294 5.350897 5.237111 5.548882 26 C 3.205111 2.506558 1.523983 2.531169 3.006517 27 C 3.592665 3.568736 2.536958 3.623768 3.675459 28 C 4.221048 4.698754 3.806972 4.768906 4.683879 29 C 4.521345 5.054382 4.348103 5.121334 5.137507 30 C 4.214369 4.367900 3.843128 4.414495 4.679952 31 C 3.558725 3.090519 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181550 6.618657 7.568239 33 H 1.081515 2.856902 3.537616 4.810540 5.839980 34 H 4.348329 2.645102 1.931029 2.509856 3.072167 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138815 5.719166 5.868629 4.950109 5.679086 37 H 8.632461 6.514131 6.807178 6.304164 7.042580 38 H 10.122822 8.306499 8.554171 8.274275 8.860754 39 H 8.657302 7.268942 6.957084 7.080299 7.202231 40 H 6.864649 5.126861 4.638997 4.612794 4.771725 41 H 3.905897 3.820642 2.739645 3.875089 3.819098 42 H 5.344986 6.099399 5.431038 6.173129 6.106599 43 H 4.867587 5.044416 4.688193 5.085132 5.397146 44 H 2.736170 1.091211 2.188950 2.810632 4.234437 45 H 3.312051 1.091443 2.178593 2.765426 4.188949 46 H 6.001214 4.198180 2.769846 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789805 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236342 5.758852 10.319743 6.777575 27 C 4.886776 7.252656 6.585549 10.596693 7.417950 28 C 6.136827 8.537855 7.935594 11.944002 8.799310 29 C 6.574816 8.974331 8.560677 12.968166 9.573896 30 C 5.854475 8.179295 7.946963 12.750431 9.092522 31 C 4.506563 6.813928 6.585652 11.490626 7.752120 32 H 6.802505 8.040155 7.144443 9.017809 7.252886 33 H 5.688174 7.593816 7.199246 11.311149 8.077964 34 H 2.489650 4.245333 3.229472 7.127368 3.830095 35 H 2.120816 4.259075 4.328703 9.803648 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776262 4.027370 2.685754 4.597608 2.150682 41 H 4.924989 7.180647 6.337444 9.864251 6.984472 42 H 7.639958 10.041075 9.638793 13.993267 10.647317 43 H 6.488257 8.719932 8.630993 13.624755 9.850622 44 H 3.343063 5.069824 4.941495 9.816823 6.063081 45 H 2.571585 3.923306 3.505730 8.053001 4.429398 46 H 2.756875 4.791211 4.174166 8.554021 5.068698 47 H 2.695098 4.494733 4.395889 9.427010 5.581288 48 H 3.437675 5.711744 5.399207 10.229414 6.521053 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086715 9.048649 7.955538 6.740564 27 C 8.739250 9.657346 9.422897 8.216261 7.123857 28 C 10.121157 11.043239 10.791142 9.566170 8.494232 29 C 10.854869 11.876024 11.752668 10.586007 9.433939 30 C 10.305438 11.423972 11.461905 10.391396 9.153698 31 C 8.942464 10.082140 10.175727 9.154165 7.887178 32 H 8.052816 8.508240 8.217708 7.430168 6.913356 33 H 9.089795 10.064347 10.129039 9.234473 8.167932 34 H 5.155285 6.041797 5.873071 4.756885 3.574035 35 H 6.798174 8.069726 8.394615 7.545771 6.169704 36 H 2.924861 4.245390 5.261168 5.279945 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327023 9.130456 8.762333 7.500618 6.509465 42 H 11.934174 12.945733 12.796264 11.610235 10.478389 43 H 11.013356 12.183942 12.307586 11.286214 10.016501 44 H 7.009640 8.170400 8.489804 7.732930 6.498092 45 H 5.364692 6.456035 6.741589 6.029141 4.846643 46 H 6.425493 7.411170 7.280481 6.125400 4.893995 47 H 6.780650 7.934313 8.076012 7.110827 5.798567 48 H 7.825736 8.926591 8.916026 7.805456 6.523617 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463810 6.245565 7.015991 7.070934 33 H 3.044614 3.538541 3.906571 3.883834 3.429599 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287395 8.326643 9.605395 10.008486 9.166975 37 H 8.326584 9.166326 10.530281 11.147896 10.474749 38 H 10.060633 10.676274 12.062396 12.863782 12.365117 39 H 8.192190 8.270693 9.572486 10.686756 10.632423 40 H 5.931105 6.198594 7.549445 8.541100 8.353942 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969034 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347504 3.694310 4.800459 5.516762 5.290112 47 H 4.007645 4.731056 5.656810 5.990286 5.435597 48 H 2.667871 3.178208 3.938815 4.281180 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972133 4.165174 0.000000 34 H 4.434431 4.965688 4.924718 0.000000 35 H 2.796608 7.125240 4.720584 3.515376 0.000000 36 H 7.805707 8.861305 8.518316 5.286007 5.201890 37 H 9.093220 8.517799 9.254919 5.684304 6.805403 38 H 11.009683 9.276741 10.904656 7.065829 8.938824 39 H 9.467843 7.465559 9.520333 5.037427 8.088552 40 H 7.143701 6.519345 7.580986 2.783289 5.628339 41 H 3.371838 5.125046 4.127366 3.185703 4.516307 42 H 3.388287 7.774450 4.645847 6.937067 6.028440 43 H 2.134542 7.864239 3.942682 6.556791 4.534060 44 H 2.799573 5.165052 2.694557 3.631025 2.580167 45 H 4.099089 4.604307 3.798732 2.525946 3.094541 46 H 4.288565 7.319555 6.176972 2.624376 3.062927 47 H 4.442127 8.545723 6.759407 3.894349 2.514834 48 H 3.111807 7.776611 5.647063 3.725731 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304743 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294357 4.960115 4.302248 0.000000 40 H 4.753630 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866781 10.172368 7.450324 5.536675 42 H 11.070696 12.230981 13.937831 11.671984 9.566226 43 H 9.655717 11.096955 13.091865 11.581501 9.261057 44 H 5.955880 7.009088 8.972999 8.261347 6.070402 45 H 4.829062 5.474480 7.277483 6.600920 4.538197 46 H 5.804394 6.861108 8.438390 6.353547 4.009367 47 H 5.388486 6.968940 8.867612 7.527605 5.133095 48 H 6.710690 8.105498 9.918301 8.070988 5.680789 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066640 1.778082 0.000000 46 H 3.522797 6.479786 6.126907 4.755449 4.377549 47 H 4.896042 6.910787 6.020250 4.915511 4.848513 48 H 3.518272 5.183746 4.622191 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939454481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000005 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3479 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000131 -0.000002943 -0.000001252 2 9 -0.000001016 -0.000001327 -0.000000268 3 9 0.000001062 0.000002915 0.000000901 4 8 0.000000427 0.000000864 0.000000231 5 7 -0.000002115 0.000000871 0.000000890 6 7 -0.000001990 0.000001315 0.000001163 7 7 -0.000003015 0.000002206 0.000001772 8 7 0.000000620 -0.000000924 -0.000000570 9 7 0.000001291 0.000001203 0.000000160 10 6 -0.000002629 0.000002297 0.000001696 11 6 -0.000002436 0.000001103 0.000001076 12 6 -0.000001475 -0.000000273 0.000000316 13 6 -0.000000051 0.000000019 -0.000000023 14 6 0.000000545 -0.000001109 -0.000000593 15 6 0.000001846 -0.000000873 -0.000000885 16 6 0.000000305 -0.000001540 -0.000000855 17 6 0.000000202 -0.000002642 -0.000001160 18 6 0.000000401 -0.000001554 -0.000000579 19 6 0.000001115 0.000000815 -0.000000031 20 6 0.000000639 -0.000000918 -0.000000604 21 6 0.000000220 -0.000001436 -0.000000661 22 6 0.000000385 -0.000000893 -0.000000473 23 6 0.000000951 0.000000183 -0.000000164 24 6 0.000001368 0.000000707 -0.000000089 25 6 0.000001174 0.000000165 -0.000000261 26 6 0.000000019 0.000000420 0.000000156 27 6 0.000000453 0.000001511 0.000000515 28 6 0.000000520 0.000001853 0.000000639 29 6 0.000000097 0.000001188 0.000000451 30 6 -0.000000457 0.000000104 0.000000176 31 6 -0.000000399 -0.000000303 0.000000047 32 1 -0.000002829 0.000002954 0.000002027 33 1 -0.000002572 0.000000792 0.000001087 34 1 0.000000530 0.000000562 0.000000079 35 1 0.000000124 -0.000001758 -0.000000750 36 1 0.000000033 -0.000003309 -0.000001378 37 1 -0.000000279 -0.000002266 -0.000000865 38 1 0.000000049 -0.000001288 -0.000000562 39 1 0.000001832 0.000001552 0.000000127 40 1 0.000001532 0.000000556 -0.000000208 41 1 0.000000869 0.000002051 0.000000596 42 1 0.000000126 0.000001518 0.000000589 43 1 -0.000000822 -0.000000457 0.000000032 44 1 -0.000001839 -0.000000911 0.000000164 45 1 -0.000001476 -0.000000564 0.000000186 46 1 0.000002273 -0.000000192 -0.000000725 47 1 0.000002302 -0.000001631 -0.000001326 48 1 0.000001960 -0.000000616 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000039 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 4.09D-12 DEPred=-1.83D-12 R=-2.23D+00 Trust test=-2.23D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.36425055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481048D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 -0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23655 -0.00000 0.00000 0.00001 0.00001 1.23657 D6 -0.88329 0.00000 0.00000 0.00001 0.00001 -0.88327 D7 -2.98146 -0.00000 0.00000 0.00001 0.00001 -2.98144 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07918 -0.00000 0.00000 -0.00000 -0.00000 -3.07918 D13 0.07110 -0.00000 0.00000 -0.00000 -0.00000 0.07110 D14 -1.57217 -0.00000 0.00000 -0.00001 -0.00001 -1.57218 D15 2.57283 -0.00000 0.00000 -0.00001 -0.00001 2.57282 D16 0.52018 -0.00000 0.00000 -0.00001 -0.00001 0.52017 D17 1.49266 -0.00000 0.00000 -0.00001 -0.00001 1.49265 D18 -0.64553 -0.00000 0.00000 -0.00001 -0.00001 -0.64554 D19 -2.69818 -0.00000 0.00000 -0.00001 -0.00001 -2.69819 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D25 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12766 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D30 0.94785 -0.00000 0.00000 -0.00000 -0.00000 0.94784 D31 3.07488 0.00000 0.00000 -0.00000 -0.00000 3.07488 D32 -1.09269 0.00000 0.00000 -0.00000 -0.00000 -1.09269 D33 3.06850 -0.00000 0.00000 -0.00000 -0.00000 3.06850 D34 -1.08765 0.00000 0.00000 -0.00000 -0.00000 -1.08765 D35 1.02797 -0.00000 0.00000 -0.00000 -0.00000 1.02796 D36 -1.10953 -0.00000 0.00000 -0.00000 -0.00000 -1.10953 D37 1.01750 0.00000 0.00000 -0.00000 -0.00000 1.01750 D38 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13311 D39 -1.00977 -0.00000 0.00000 0.00000 0.00000 -1.00977 D40 1.11330 -0.00000 0.00000 0.00000 0.00000 1.11330 D41 -3.10512 -0.00000 0.00000 0.00000 0.00000 -3.10512 D42 -3.12546 -0.00000 0.00000 0.00000 0.00000 -3.12546 D43 -1.00239 -0.00000 0.00000 0.00000 0.00000 -1.00239 D44 1.06237 -0.00000 0.00000 0.00000 0.00000 1.06238 D45 1.05334 0.00000 0.00000 0.00000 0.00000 1.05334 D46 -3.10678 0.00000 0.00000 0.00000 0.00000 -3.10678 D47 -1.04202 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-0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.913113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947370 6.664813 2 9 0 -2.011682 10.803058 2.889764 3 9 0 2.350257 9.529780 -0.057533 4 8 0 1.107035 8.410691 4.442011 5 7 0 1.134221 11.170554 5.057572 6 7 0 2.182589 10.901250 5.861202 7 7 0 2.702053 12.555227 4.412908 8 7 0 -0.483031 7.355945 6.490643 9 7 0 3.712645 4.225124 12.039499 10 6 0 3.095519 11.755721 5.439675 11 6 0 1.462542 12.152712 4.199073 12 6 0 -0.086750 10.392899 5.137864 13 6 0 -0.045008 9.172792 4.182604 14 6 0 -1.330222 8.307880 4.366044 15 6 0 -1.303490 7.079292 3.446900 16 6 0 -1.463209 7.860772 5.798677 17 6 0 -2.194705 7.255900 8.035754 18 6 0 -0.875987 7.013156 7.769641 19 6 0 2.938068 4.698412 11.320599 20 6 0 0.107489 6.424506 8.696825 21 6 0 -0.142965 6.372166 10.074306 22 6 0 0.779622 5.803998 10.938438 23 6 0 1.975772 5.285877 10.427737 24 6 0 2.242396 5.340279 9.055397 25 6 0 1.310177 5.907535 8.199312 26 6 0 0.060979 9.664509 2.744027 27 6 0 1.175193 9.353318 1.965698 28 6 0 1.265685 9.842703 0.671715 29 6 0 0.286420 10.641198 0.103396 30 6 0 -0.830070 10.957699 0.870895 31 6 0 -0.920391 10.467515 2.162837 32 1 0 4.075863 11.808442 5.891484 33 1 0 0.775081 12.536826 3.457770 34 1 0 0.974045 7.975501 5.303722 35 1 0 -2.195509 8.928130 4.118694 36 1 0 -2.751223 7.051368 8.938300 37 1 0 -1.057043 6.792784 10.479332 38 1 0 0.584438 5.766608 12.004079 39 1 0 3.171384 4.937487 8.667973 40 1 0 1.505810 5.947172 7.134045 41 1 0 1.965566 8.736567 2.373473 42 1 0 0.399755 11.002881 -0.911425 43 1 0 -1.629394 11.578484 0.483750 44 1 0 -0.934975 11.038169 4.903594 45 1 0 -0.171381 10.052849 6.171524 46 1 0 -0.415523 6.478922 3.655502 47 1 0 -2.191322 6.465055 3.611124 48 1 0 -1.283029 7.385924 2.398726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828153 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660597 4.226025 4.800401 0.000000 5 N 5.455256 3.838118 5.507738 2.827808 0.000000 6 N 5.987392 5.141108 6.077867 3.061666 1.348118 7 N 7.641785 5.254460 5.409429 4.440957 2.188837 8 N 2.555512 5.213990 7.458665 2.799588 4.384112 9 N 9.343840 12.639414 13.279069 9.057042 10.180107 10 C 7.260222 5.787323 5.977417 4.017290 2.082093 11 C 6.584125 3.950454 5.078041 3.766713 1.345158 12 C 4.072508 2.987901 5.803114 2.416295 1.449815 13 C 4.022191 2.863042 4.882981 1.405451 2.479355 14 C 2.842614 2.978205 5.882771 2.440607 3.840129 15 C 3.723262 3.831236 5.624572 2.928054 5.027437 16 C 1.734138 4.173685 7.184936 2.957889 4.272065 17 C 1.716966 6.252763 9.556595 5.014980 5.939346 18 C 2.539539 6.282226 8.832140 4.118083 5.355391 19 C 8.188733 11.525872 12.375360 8.027994 9.185206 20 C 3.984525 7.575260 9.555707 4.800778 6.068222 21 C 4.696682 8.645378 10.901415 6.118892 7.058566 22 C 6.071701 9.877405 11.715790 7.007540 7.969332 23 C 6.755380 10.156777 11.317767 6.807943 8.011011 24 C 6.293532 9.271147 10.030406 5.656837 7.155610 25 C 4.977563 7.949352 9.076228 4.519333 6.131954 26 C 5.240794 2.369273 3.620454 2.355725 2.961842 27 C 6.417436 3.621024 2.346354 2.650531 3.586601 28 C 7.575735 4.072242 1.343883 4.036205 4.584344 29 C 7.801794 3.615427 2.349590 4.946933 5.053992 30 C 6.868857 2.344345 3.607687 4.795049 4.629472 31 C 5.549000 1.353488 4.062822 3.679077 3.618727 32 H 8.065501 6.861438 6.600062 4.739159 3.123391 33 H 6.732154 3.330860 4.886805 4.254869 2.134255 34 H 4.165828 4.768316 5.749157 0.974487 3.208521 35 H 2.834385 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155899 10.634502 6.078695 6.864722 37 H 4.417750 8.636850 11.407295 6.614387 7.304929 38 H 6.771130 10.732027 12.757824 8.028024 8.818098 39 H 7.120633 9.729173 9.894335 5.846661 7.485730 40 H 4.918510 7.346176 8.078797 3.670830 5.633252 41 H 6.582533 4.511700 2.585917 2.263209 3.717501 42 H 8.834253 4.505995 2.589134 5.989905 6.016351 43 H 7.291720 2.556625 4.508636 5.761144 5.359461 44 H 4.094880 2.295667 6.138466 3.359539 2.079136 45 H 3.531265 3.836596 6.740431 2.705965 2.048108 46 H 4.207401 4.672498 5.544719 2.582346 5.136041 47 H 3.481070 4.401239 6.593749 3.918550 5.940805 48 H 4.619222 3.528294 4.881608 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480057 6.441605 0.000000 9 N 9.224049 11.339171 7.628600 0.000000 10 C 1.319563 1.359513 5.767892 10.032368 0.000000 11 C 2.201658 1.320655 5.660877 11.374617 2.088853 12 C 2.435474 3.602588 3.348154 10.005469 3.474939 13 C 3.281378 4.363513 2.969821 10.016495 4.256132 14 C 4.615290 5.856739 2.477465 10.048946 5.712046 15 C 5.708674 6.852985 3.164500 10.350877 6.722456 16 C 4.747658 6.427104 1.301697 8.885677 6.006788 17 C 6.097373 8.073792 2.308074 7.753216 7.414478 18 C 5.302292 7.401661 1.381215 6.860055 6.610108 19 C 8.297649 10.464294 6.488057 1.157923 9.187800 20 C 5.691049 7.916404 2.466482 5.385898 6.925258 21 C 6.608407 8.853011 3.731770 4.830890 7.807064 22 C 7.329981 9.584225 4.877060 3.508247 8.427501 23 C 7.240748 9.463039 5.082480 2.596094 8.245816 24 C 6.413334 8.591825 4.250744 3.508571 7.413444 25 C 5.582566 7.775987 2.869327 4.832121 6.708526 26 C 3.968316 4.256370 4.434247 11.372219 4.565974 27 C 4.311136 4.309566 5.216736 11.585271 4.639796 28 C 5.375128 4.839159 6.565203 12.913997 5.453564 29 C 6.067570 5.298177 7.223701 13.977681 6.132623 30 C 5.829448 5.251080 6.683909 13.809473 6.076252 31 C 4.847114 4.747995 5.348182 12.569046 5.340849 32 H 2.099620 2.152030 6.400565 9.769172 1.080735 33 H 3.229965 2.150778 6.133734 12.302835 3.150000 34 H 3.214244 4.975284 1.978813 8.181439 4.336957 35 H 5.108549 6.101516 3.321218 10.943660 6.142901 36 H 6.973709 8.972728 3.350893 7.706275 8.279837 37 H 6.978670 9.172680 4.068941 5.637102 8.201991 38 H 8.164164 10.401708 5.836391 3.487564 9.233981 39 H 6.664994 8.738181 4.893307 3.488211 7.544268 40 H 5.159558 7.245824 2.520733 5.647925 6.255981 41 H 4.110621 4.391340 4.985261 10.809138 4.449008 42 H 7.004091 6.004904 8.298799 14.987984 6.940488 43 H 6.626224 5.929059 7.431470 14.701858 6.849628 44 H 3.264194 3.971172 4.035065 10.905920 4.128818 45 H 2.521360 4.196575 2.733542 9.136803 3.756062 46 H 5.583214 6.871275 2.968460 9.613157 6.584474 47 H 6.623728 7.853545 3.464617 10.531459 7.699703 48 H 6.029657 6.830775 4.169494 11.308931 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339596 1.550137 0.000000 14 C 4.755012 2.547398 1.559967 0.000000 15 C 5.827203 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956853 2.518805 1.506661 2.483360 17 C 7.216256 4.762563 4.810658 3.914175 4.677931 18 C 6.680772 4.355664 4.268651 3.669756 4.344332 19 C 10.414409 8.933248 8.936990 8.922578 9.254975 20 C 7.407989 5.334049 5.287204 4.936576 5.475521 21 C 8.397067 6.366939 6.524205 6.143356 6.765306 22 C 9.283943 7.446829 7.594082 7.342836 7.879650 23 C 9.285101 7.636650 7.628456 7.536990 7.918459 24 C 8.402458 6.804480 6.607910 6.600021 6.859498 25 C 7.418043 5.607348 5.350922 5.237109 5.548846 26 C 3.205104 2.506558 1.523983 2.531170 3.006518 27 C 3.592651 3.568735 2.536958 3.623770 3.675462 28 C 4.221036 4.698753 3.806972 4.768907 4.683882 29 C 4.521339 5.054382 4.348103 5.121335 5.137509 30 C 4.214368 4.367900 3.843128 4.414494 4.679953 31 C 3.558724 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181554 6.618660 7.568243 33 H 1.081515 2.856903 3.537606 4.810535 5.839970 34 H 4.348330 2.645110 1.931031 2.509853 3.072157 35 H 4.877061 2.762448 2.165317 1.092984 2.159909 36 H 8.138784 5.719139 5.868618 4.950110 5.679101 37 H 8.632427 6.514106 6.807161 6.304160 7.042580 38 H 10.122822 8.306501 8.554166 8.274272 8.860741 39 H 8.657407 7.269018 6.957120 7.080297 7.202183 40 H 6.864740 5.126936 4.639036 4.612792 4.771677 41 H 3.905880 3.820640 2.739645 3.875091 3.819101 42 H 5.344980 6.099399 5.431038 6.173129 6.106602 43 H 4.867590 5.044417 4.688193 5.085131 5.397147 44 H 2.736173 1.091211 2.188949 2.810633 4.234438 45 H 3.312052 1.091443 2.178594 2.765427 4.188948 46 H 6.001208 4.198179 2.769847 2.164863 1.091992 47 H 6.785709 4.710427 3.502155 2.169655 1.092017 48 H 5.788063 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455015 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236336 5.758852 10.319756 6.777580 27 C 4.886777 7.252652 6.585549 10.596700 7.417952 28 C 6.136827 8.537852 7.935593 11.944008 8.799311 29 C 6.574815 8.974326 8.560677 12.968176 9.573899 30 C 5.854473 8.179288 7.946963 12.750446 9.092527 31 C 4.506561 6.813920 6.585652 11.490643 7.752126 32 H 6.802502 8.040122 7.144443 9.017893 7.252910 33 H 5.688170 7.593797 7.199249 11.311204 8.077985 34 H 2.489648 4.245327 3.229471 7.127378 3.830098 35 H 2.120816 4.259074 4.328704 9.803651 5.703615 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818102 2.734927 2.724660 4.588577 2.160808 38 H 6.861880 5.068455 4.649429 2.673530 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776260 4.027364 2.685751 4.597609 2.150682 41 H 4.924991 7.180644 6.337444 9.864255 6.984473 42 H 7.639957 10.041071 9.638793 13.993276 10.647319 43 H 6.488255 8.719924 8.630993 13.624772 9.850627 44 H 3.343061 5.069803 4.941501 9.816870 6.063103 45 H 2.571583 3.923280 3.505736 8.053052 4.429423 46 H 2.756874 4.791220 4.174155 8.553976 5.068673 47 H 2.695100 4.494752 4.395882 9.426966 5.581266 48 H 3.437675 5.711754 5.399200 10.229380 6.521037 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038290 9.086714 9.048660 7.955560 6.740585 27 C 8.739241 9.657340 9.422903 8.216278 7.123874 28 C 10.121148 11.043233 10.791147 9.566185 8.494247 29 C 10.854863 11.876021 11.752676 10.586024 9.433954 30 C 10.305435 11.423973 11.461917 10.391416 9.153715 31 C 8.942461 10.082143 10.175741 9.154187 7.887197 32 H 8.052801 8.508249 8.217775 7.430281 6.913450 33 H 9.089796 10.064362 10.129085 9.234540 8.167989 34 H 5.155275 6.041792 5.873079 4.756908 3.574060 35 H 6.798176 8.069728 8.394618 7.545774 6.169706 36 H 2.924865 4.245392 5.261165 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130446 8.762336 7.500634 6.509482 42 H 11.934167 12.945730 12.796271 11.610250 10.478403 43 H 11.013354 12.183946 12.307599 11.286234 10.016518 44 H 7.009645 8.170418 8.489844 7.732987 6.498143 45 H 5.364694 6.456053 6.741635 6.029208 4.846707 46 H 6.425475 7.411144 7.280440 6.125350 4.893949 47 H 6.780643 7.934295 8.075973 7.110772 5.798517 48 H 7.825725 8.926573 8.915996 7.805418 6.523584 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533736 5.463819 6.245576 7.016003 7.070945 33 H 3.044598 3.538516 3.906545 3.883815 3.429589 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287386 8.326638 9.605390 10.008480 9.166966 37 H 8.326567 9.166307 10.530262 11.147880 10.474736 38 H 10.060626 10.676262 12.062384 12.863775 12.365114 39 H 8.192221 8.270721 9.572511 10.686782 10.632451 40 H 5.931137 6.198624 7.549472 8.541125 8.353967 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917402 4.969033 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417499 46 H 3.347507 3.694316 4.800465 5.516767 5.290116 47 H 4.007645 4.731058 5.656812 5.990286 5.435596 48 H 2.667872 3.178208 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376790 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434431 4.965700 4.924714 0.000000 35 H 2.796606 7.125243 4.720584 3.515375 0.000000 36 H 7.805697 8.861261 8.518291 5.286000 5.201890 37 H 9.093207 8.517741 9.254892 5.684283 6.805404 38 H 11.009681 9.276725 10.904659 7.065818 8.938827 39 H 9.467873 7.465721 9.520422 5.037461 8.088555 40 H 7.143728 6.519479 7.581062 2.783338 5.628340 41 H 3.371838 5.125053 4.127339 3.185702 4.516308 42 H 3.388287 7.774463 4.645829 6.937066 6.028439 43 H 2.134542 7.864251 3.942679 6.556791 4.534057 44 H 2.799574 5.165050 2.694564 3.631032 2.580170 45 H 4.099089 4.604303 3.798735 2.525956 3.094543 46 H 4.288568 7.319560 6.176961 2.624363 3.062927 47 H 4.442126 8.545726 6.759399 3.894340 2.514833 48 H 3.111808 7.776616 5.647051 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709166 2.464214 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866758 10.172352 7.450351 5.536708 42 H 11.070691 12.230966 13.937823 11.672009 9.566249 43 H 9.655707 11.096944 13.091865 11.581529 9.261080 44 H 5.955853 7.009069 8.973007 8.261419 6.070468 45 H 4.829029 5.474453 7.277488 6.601005 4.538281 46 H 5.804407 6.861102 8.438368 6.353487 4.009307 47 H 5.388512 6.968951 8.867602 7.527537 5.133027 48 H 6.710704 8.105497 9.918287 8.070942 5.680746 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522803 6.479792 6.126910 4.755450 4.377548 47 H 4.896046 6.910788 6.020248 4.915512 4.848513 48 H 3.518273 5.183748 4.622192 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934344870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000024 0.000019 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3144 1679. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2200 1114. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000034 -0.000002976 -0.000001202 2 9 -0.000000935 -0.000001306 -0.000000268 3 9 0.000001034 0.000002901 0.000000917 4 8 0.000000455 0.000000934 0.000000154 5 7 -0.000001994 0.000000609 0.000000786 6 7 -0.000002113 0.000001471 0.000001229 7 7 -0.000002866 0.000002039 0.000001665 8 7 0.000000516 -0.000000803 -0.000000663 9 7 0.000001284 0.000001282 0.000000153 10 6 -0.000002608 0.000002325 0.000001608 11 6 -0.000002552 0.000001406 0.000001420 12 6 -0.000001418 -0.000000243 0.000000255 13 6 -0.000000190 -0.000000208 0.000000004 14 6 0.000000538 -0.000001015 -0.000000582 15 6 0.000001832 -0.000000885 -0.000000923 16 6 0.000000707 -0.000001574 -0.000000677 17 6 0.000000167 -0.000002663 -0.000001209 18 6 0.000000466 -0.000001538 -0.000000696 19 6 0.000001107 0.000000735 -0.000000015 20 6 0.000000634 -0.000000923 -0.000000630 21 6 0.000000189 -0.000001530 -0.000000614 22 6 0.000000330 -0.000000859 -0.000000499 23 6 0.000001054 0.000000178 -0.000000234 24 6 0.000001398 0.000000715 0.000000012 25 6 0.000001207 0.000000238 -0.000000264 26 6 -0.000000010 0.000000355 0.000000186 27 6 0.000000490 0.000001481 0.000000496 28 6 0.000000569 0.000001869 0.000000593 29 6 0.000000118 0.000001171 0.000000470 30 6 -0.000000473 0.000000121 0.000000210 31 6 -0.000000556 -0.000000223 0.000000016 32 1 -0.000002830 0.000002923 0.000002004 33 1 -0.000002613 0.000000830 0.000001088 34 1 0.000000439 0.000000522 0.000000162 35 1 0.000000154 -0.000001720 -0.000000764 36 1 -0.000000039 -0.000003281 -0.000001407 37 1 -0.000000273 -0.000002329 -0.000000860 38 1 0.000000030 -0.000001295 -0.000000545 39 1 0.000001826 0.000001590 0.000000125 40 1 0.000001557 0.000000552 -0.000000192 41 1 0.000000876 0.000002022 0.000000584 42 1 0.000000129 0.000001529 0.000000586 43 1 -0.000000789 -0.000000448 0.000000037 44 1 -0.000001889 -0.000000897 0.000000149 45 1 -0.000001467 -0.000000615 0.000000178 46 1 0.000002294 -0.000000209 -0.000000709 47 1 0.000002303 -0.000001644 -0.000001327 48 1 0.000001944 -0.000000616 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001256 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 0.000000048 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 6.55D-11 DEPred=-1.91D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-6.29080328D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23657 0.00000 0.00000 -0.00001 -0.00001 1.23655 D6 -0.88327 0.00000 0.00000 -0.00001 -0.00001 -0.88329 D7 -2.98144 0.00000 0.00000 -0.00001 -0.00001 -2.98146 D8 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 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3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.529010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963080 7.947313 6.664791 2 9 0 -2.011666 10.803089 2.889788 3 9 0 2.350234 9.529766 -0.057547 4 8 0 1.107024 8.410661 4.441995 5 7 0 1.134246 11.170523 5.057577 6 7 0 2.182624 10.901193 5.861186 7 7 0 2.702083 12.555191 4.412914 8 7 0 -0.483038 7.355950 6.490641 9 7 0 3.712671 4.225223 12.039526 10 6 0 3.095557 11.755661 5.439659 11 6 0 1.462564 12.152696 4.199093 12 6 0 -0.086731 10.392880 5.137873 13 6 0 -0.045010 9.172780 4.182602 14 6 0 -1.330234 8.307884 4.366041 15 6 0 -1.303526 7.079305 3.446884 16 6 0 -1.463220 7.860762 5.798670 17 6 0 -2.194727 7.255845 8.035731 18 6 0 -0.875999 7.013137 7.769631 19 6 0 2.938087 4.698487 11.320619 20 6 0 0.107483 6.424507 8.696821 21 6 0 -0.142995 6.372130 10.074296 22 6 0 0.779600 5.803986 10.938436 23 6 0 1.975782 5.285926 10.427748 24 6 0 2.242429 5.340365 9.055414 25 6 0 1.310203 5.907597 8.199322 26 6 0 0.060976 9.664507 2.744028 27 6 0 1.175180 9.353305 1.965690 28 6 0 1.265672 9.842701 0.671711 29 6 0 0.286416 10.641216 0.103405 30 6 0 -0.830064 10.957728 0.870913 31 6 0 -0.920385 10.467534 2.162851 32 1 0 4.075910 11.808362 5.891453 33 1 0 0.775095 12.536833 3.457811 34 1 0 0.974035 7.975477 5.303710 35 1 0 -2.195514 8.928149 4.118702 36 1 0 -2.751250 7.051292 8.938269 37 1 0 -1.057099 6.792699 10.479313 38 1 0 0.584397 5.766569 12.004072 39 1 0 3.171442 4.937619 8.668000 40 1 0 1.505856 5.947261 7.134059 41 1 0 1.965545 8.736538 2.373455 42 1 0 0.399751 11.002907 -0.911414 43 1 0 -1.629380 11.578530 0.483779 44 1 0 -0.934951 11.038160 4.903616 45 1 0 -0.171357 10.052820 6.171529 46 1 0 -0.415564 6.478921 3.655473 47 1 0 -2.191363 6.465076 3.611110 48 1 0 -1.283070 7.385947 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828177 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660607 4.226025 4.800401 0.000000 5 N 5.455300 3.838109 5.507740 2.827812 0.000000 6 N 5.987441 5.141099 6.077854 3.061661 1.348118 7 N 7.641830 5.254446 5.409437 4.440967 2.188837 8 N 2.555512 5.213982 7.458664 2.799582 4.384090 9 N 9.343842 12.639385 13.279066 9.057028 10.180033 10 C 7.260271 5.787311 5.977406 4.017290 2.082093 11 C 6.584165 3.950442 5.078061 3.766727 1.345158 12 C 4.072549 2.987898 5.803116 2.416296 1.449815 13 C 4.022208 2.863042 4.882980 1.405451 2.479356 14 C 2.842613 2.978207 5.882769 2.440606 3.840129 15 C 3.723235 3.831238 5.624568 2.928055 5.027438 16 C 1.734138 4.173689 7.184935 2.957889 4.272068 17 C 1.716966 6.252774 9.556597 5.014987 5.939375 18 C 2.539539 6.282224 8.832141 4.118084 5.355388 19 C 8.188735 11.525846 12.375358 8.027982 9.185139 20 C 3.984525 7.575250 9.555707 4.800774 6.068197 21 C 4.696681 8.645374 10.901427 6.118903 7.058569 22 C 6.071700 9.877395 11.715800 7.007546 7.969315 23 C 6.755382 10.156755 11.317765 6.807933 8.010955 24 C 6.293535 9.271118 10.030392 5.656810 7.155524 25 C 4.977567 7.949328 9.076214 4.519305 6.131877 26 C 5.240806 2.369273 3.620454 2.355725 2.961841 27 C 6.417441 3.621024 2.346354 2.650530 3.586604 28 C 7.575740 4.072242 1.343883 4.036205 4.584344 29 C 7.801803 3.615427 2.349590 4.946932 5.053989 30 C 6.868870 2.344345 3.607688 4.795048 4.629466 31 C 5.549016 1.353488 4.062822 3.679077 3.618721 32 H 8.065552 6.861425 6.600042 4.739154 3.123391 33 H 6.732188 3.330848 4.886845 4.254890 2.134255 34 H 4.165838 4.768315 5.749158 0.974487 3.208515 35 H 2.834389 2.249318 6.202163 3.358432 4.122746 36 H 2.452841 7.155913 10.634504 6.078704 6.864759 37 H 4.417746 8.636858 11.407317 6.614411 7.304968 38 H 6.771127 10.732020 12.757840 8.028037 8.818098 39 H 7.120637 9.729136 9.894310 5.846620 7.485614 40 H 4.918517 7.346146 8.078770 3.670779 5.633147 41 H 6.582536 4.511701 2.585917 2.263209 3.717507 42 H 8.834260 4.505995 2.589134 5.989905 6.016347 43 H 7.291735 2.556625 4.508636 5.761144 5.359453 44 H 4.094921 2.295665 6.138471 3.359540 2.079135 45 H 3.531314 3.836596 6.740430 2.705962 2.048109 46 H 4.207375 4.672498 5.544710 2.582346 5.136043 47 H 3.481025 4.401244 6.593745 3.918550 5.940806 48 H 4.619197 3.528295 4.881606 3.307203 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480035 6.441588 0.000000 9 N 9.223964 11.339086 7.628601 0.000000 10 C 1.319563 1.359513 5.767873 10.032276 0.000000 11 C 2.201658 1.320655 5.660859 11.374542 2.088853 12 C 2.435475 3.602588 3.348131 10.005411 3.474940 13 C 3.281374 4.363516 2.969811 10.016473 4.256129 14 C 4.615288 5.856739 2.477467 10.048949 5.712044 15 C 5.708671 6.852988 3.164520 10.350918 6.722454 16 C 4.747663 6.427109 1.301697 8.885678 6.006794 17 C 6.097410 8.073823 2.308074 7.753218 7.414515 18 C 5.302294 7.401661 1.381215 6.860056 6.610111 19 C 8.297571 10.464219 6.488058 1.157923 9.187719 20 C 5.691024 7.916382 2.466482 5.385899 6.925236 21 C 6.608420 8.853020 3.731772 4.830890 7.807080 22 C 7.329970 9.584213 4.877061 3.508247 8.427493 23 C 7.240684 9.462978 5.082481 2.596094 8.245750 24 C 6.413228 8.591729 4.250744 3.508571 7.413335 25 C 5.582473 7.775907 2.869326 4.832122 6.708434 26 C 3.968306 4.256369 4.434241 11.372202 4.565965 27 C 4.311124 4.309572 5.216732 11.585260 4.639787 28 C 5.375115 4.839161 6.565200 12.913988 5.453552 29 C 6.067556 5.298170 7.223698 13.977667 6.132607 30 C 5.829435 5.251069 6.683904 13.809453 6.076236 31 C 4.847103 4.747986 5.348176 12.569024 5.340836 32 H 2.099620 2.152030 6.400547 9.769071 1.080735 33 H 3.229964 2.150778 6.133718 12.302766 3.150000 34 H 3.214231 4.975284 1.978807 8.181427 4.336949 35 H 5.108546 6.101512 3.321216 10.943656 6.142897 36 H 6.973758 8.972769 3.350894 7.706279 8.279886 37 H 6.978727 9.172729 4.068944 5.637100 8.202052 38 H 8.164175 10.401715 5.836393 3.487564 9.233995 39 H 6.664847 8.738047 4.893307 3.488212 7.544113 40 H 5.159425 7.245711 2.520732 5.647924 6.255849 41 H 4.110611 4.391354 4.985259 10.809132 4.449004 42 H 7.004076 6.004896 8.298796 14.987971 6.940471 43 H 6.626211 5.929043 7.431465 14.701834 6.849610 44 H 3.264196 3.971170 4.035040 10.905857 4.128819 45 H 2.521364 4.196576 2.733511 9.136736 3.756066 46 H 5.583210 6.871280 2.968486 9.613211 6.584472 47 H 6.623726 7.853547 3.464640 10.531513 7.699702 48 H 6.029653 6.830779 4.169510 11.308973 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216281 4.762585 4.810668 3.914174 4.677919 18 C 6.680770 4.355658 4.268650 3.669758 4.344340 19 C 10.414342 8.933195 8.936971 8.922582 9.255013 20 C 7.407965 5.334024 5.287195 4.936578 5.475541 21 C 8.397070 6.366936 6.524209 6.143359 6.765317 22 C 9.283927 7.446811 7.594079 7.342839 7.879670 23 C 9.285045 7.636604 7.628439 7.536993 7.918493 24 C 8.402375 6.804412 6.607881 6.600024 6.859542 25 C 7.417972 5.607286 5.350894 5.237111 5.548886 26 C 3.205113 2.506558 1.523983 2.531169 3.006517 27 C 3.592669 3.568736 2.536957 3.623768 3.675459 28 C 4.221051 4.698754 3.806972 4.768906 4.683879 29 C 4.521344 5.054382 4.348103 5.121334 5.137508 30 C 4.214365 4.367899 3.843128 4.414495 4.679953 31 C 3.558721 3.090519 2.553833 3.112251 3.643574 32 H 3.132447 4.460836 5.181549 6.618657 7.568238 33 H 1.081515 2.856902 3.537619 4.810540 5.839982 34 H 4.348333 2.645102 1.931029 2.509856 3.072167 35 H 4.877059 2.762446 2.165316 1.092984 2.159909 36 H 8.138817 5.719168 5.868630 4.950109 5.679084 37 H 8.632464 6.514131 6.807179 6.304164 7.042580 38 H 10.122821 8.306495 8.554170 8.274275 8.860756 39 H 8.657294 7.268931 6.957079 7.080299 7.202236 40 H 6.864643 5.126852 4.638993 4.612795 4.771730 41 H 3.905904 3.820643 2.739645 3.875088 3.819097 42 H 5.344985 6.099399 5.431038 6.173129 6.106600 43 H 4.867581 5.044416 4.688193 5.085133 5.397148 44 H 2.736169 1.091211 2.188950 2.810630 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188949 46 H 6.001217 4.198179 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169655 1.092017 48 H 5.788072 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722156 1.400442 26 C 3.861024 6.236342 5.758851 10.319740 6.777574 27 C 4.886776 7.252656 6.585549 10.596691 7.417949 28 C 6.136826 8.537855 7.935594 11.944000 8.799309 29 C 6.574815 8.974331 8.560677 12.968164 9.573895 30 C 5.854475 8.179295 7.946963 12.750428 9.092521 31 C 4.506563 6.813928 6.585652 11.490623 7.752119 32 H 6.802508 8.040163 7.144448 9.017804 7.252889 33 H 5.688173 7.593815 7.199245 11.311143 8.077962 34 H 2.489650 4.245334 3.229472 7.127366 3.830094 35 H 2.120816 4.259075 4.328703 9.803647 5.703612 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636445 2.673579 3.405806 40 H 3.776263 4.027371 2.685754 4.597608 2.150682 41 H 4.924989 7.180647 6.337444 9.864250 6.984472 42 H 7.639958 10.041075 9.638793 13.993265 10.647316 43 H 6.488257 8.719932 8.630993 13.624752 9.850620 44 H 3.343060 5.069822 4.941491 9.816813 6.063075 45 H 2.571585 3.923308 3.505727 8.052990 4.429391 46 H 2.756875 4.791210 4.174168 8.554027 5.068701 47 H 2.695098 4.494730 4.395890 9.427016 5.581290 48 H 3.437675 5.711743 5.399208 10.229418 6.521055 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086713 9.048647 7.955535 6.740562 27 C 8.739250 9.657345 9.422896 8.216259 7.123855 28 C 10.121157 11.043238 10.791140 9.566168 8.494230 29 C 10.854869 11.876023 11.752666 10.586004 9.433937 30 C 10.305437 11.423970 11.461902 10.391393 9.153696 31 C 8.942463 10.082138 10.175724 9.154162 7.887175 32 H 8.052823 8.508244 8.217705 7.430161 6.913351 33 H 9.089793 10.064343 10.129034 9.234468 8.167928 34 H 5.155285 6.041796 5.873069 4.756882 3.574032 35 H 6.798174 8.069725 8.394615 7.545771 6.169703 36 H 2.924862 4.245391 5.261169 5.279946 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327024 9.130456 8.762332 7.500616 6.509463 42 H 11.934173 12.945732 12.796262 11.610233 10.478388 43 H 11.013355 12.183940 12.307583 11.286211 10.016499 44 H 7.009634 8.170393 8.489794 7.732920 6.498083 45 H 5.364688 6.456029 6.741579 6.029129 4.846632 46 H 6.425495 7.411174 7.280486 6.125406 4.894001 47 H 6.780651 7.934316 8.076017 7.110833 5.798572 48 H 7.825737 8.926593 8.916030 7.805461 6.523621 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533723 5.463804 6.245556 7.015981 7.070925 33 H 3.044619 3.538551 3.906580 3.883839 3.429598 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065929 36 H 7.287395 8.326643 9.605394 10.008486 9.166975 37 H 8.326584 9.166327 10.530282 11.147896 10.474749 38 H 10.060632 10.676274 12.062396 12.863781 12.365115 39 H 8.192187 8.270690 9.572483 10.686753 10.632419 40 H 5.931102 6.198591 7.549443 8.541098 8.353939 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347503 3.694308 4.800458 5.516762 5.290113 47 H 4.007645 4.731056 5.656810 5.990287 5.435599 48 H 2.667872 3.178208 3.938815 4.281181 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376775 0.000000 33 H 2.972132 4.165173 0.000000 34 H 4.434430 4.965690 4.924722 0.000000 35 H 2.796608 7.125239 4.720582 3.515376 0.000000 36 H 7.805707 8.861316 8.518315 5.286008 5.201890 37 H 9.093220 8.517811 9.254918 5.684306 6.805403 38 H 11.009681 9.276747 10.904652 7.065829 8.938823 39 H 9.467839 7.465546 9.520326 5.037423 8.088551 40 H 7.143698 6.519337 7.580981 2.783284 5.628340 41 H 3.371838 5.125042 4.127377 3.185703 4.516306 42 H 3.388287 7.774439 4.645851 6.937067 6.028440 43 H 2.134542 7.864230 3.942678 6.556791 4.534060 44 H 2.799574 5.165052 2.694555 3.631024 2.580166 45 H 4.099089 4.604308 3.798731 2.525943 3.094543 46 H 4.288566 7.319555 6.176976 2.624376 3.062927 47 H 4.442129 8.545723 6.759408 3.894349 2.514835 48 H 3.111809 7.776609 5.647066 3.725732 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304743 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866782 10.172369 7.450321 5.536672 42 H 11.070696 12.230982 13.937830 11.671982 9.566225 43 H 9.655718 11.096955 13.091863 11.581497 9.261055 44 H 5.955878 7.009084 8.972992 8.261336 6.070393 45 H 4.829065 5.474480 7.277477 6.600906 4.538185 46 H 5.804393 6.861109 8.438393 6.353554 4.009374 47 H 5.388483 6.968939 8.867614 7.527613 5.133102 48 H 6.710688 8.105498 9.918303 8.070994 5.680794 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966342 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522795 6.479786 6.126908 4.755448 4.377548 47 H 4.896041 6.910788 6.020252 4.915510 4.848513 48 H 3.518272 5.183747 4.622192 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941222266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000028 -0.000021 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000068 -0.000002915 -0.000001284 2 9 -0.000001014 -0.000001351 -0.000000268 3 9 0.000001058 0.000002907 0.000000899 4 8 0.000000465 0.000000765 0.000000292 5 7 -0.000002031 0.000000949 0.000001019 6 7 -0.000001990 0.000001231 0.000001049 7 7 -0.000002982 0.000002317 0.000001823 8 7 0.000000568 -0.000000942 -0.000000405 9 7 0.000001296 0.000001181 0.000000166 10 6 -0.000002683 0.000002239 0.000001746 11 6 -0.000002492 0.000000970 0.000000959 12 6 -0.000001483 -0.000000279 0.000000371 13 6 -0.000000039 0.000000198 0.000000048 14 6 0.000000545 -0.000001156 -0.000000650 15 6 0.000001858 -0.000000867 -0.000000842 16 6 0.000000318 -0.000001652 -0.000000796 17 6 0.000000204 -0.000002648 -0.000001078 18 6 0.000000450 -0.000001519 -0.000000855 19 6 0.000001108 0.000000850 -0.000000042 20 6 0.000000623 -0.000000915 -0.000000552 21 6 0.000000188 -0.000001409 -0.000000646 22 6 0.000000425 -0.000000936 -0.000000453 23 6 0.000000927 0.000000189 -0.000000162 24 6 0.000001351 0.000000730 -0.000000105 25 6 0.000001221 0.000000125 -0.000000290 26 6 -0.000000014 0.000000451 0.000000164 27 6 0.000000553 0.000001484 0.000000423 28 6 0.000000473 0.000001882 0.000000636 29 6 0.000000060 0.000001197 0.000000471 30 6 -0.000000369 0.000000090 0.000000127 31 6 -0.000000456 -0.000000247 0.000000017 32 1 -0.000002811 0.000002966 0.000002031 33 1 -0.000002585 0.000000812 0.000001038 34 1 0.000000559 0.000000594 0.000000039 35 1 0.000000094 -0.000001753 -0.000000760 36 1 0.000000067 -0.000003325 -0.000001351 37 1 -0.000000288 -0.000002259 -0.000000876 38 1 0.000000044 -0.000001304 -0.000000560 39 1 0.000001842 0.000001559 0.000000128 40 1 0.000001515 0.000000574 -0.000000185 41 1 0.000000862 0.000002048 0.000000615 42 1 0.000000123 0.000001507 0.000000609 43 1 -0.000000826 -0.000000464 0.000000046 44 1 -0.000001817 -0.000000926 0.000000153 45 1 -0.000001496 -0.000000534 0.000000161 46 1 0.000002253 -0.000000182 -0.000000737 47 1 0.000002294 -0.000001622 -0.000001325 48 1 0.000001966 -0.000000609 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000042 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -2.00D-11 DEPred=-2.53D-11 R= 7.91D-01 Trust test= 7.91D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-4.60591404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.413401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947353 6.664807 2 9 0 -2.011678 10.803066 2.889771 3 9 0 2.350250 9.529777 -0.057537 4 8 0 1.107032 8.410682 4.442006 5 7 0 1.134229 11.170545 5.057573 6 7 0 2.182600 10.901233 5.861196 7 7 0 2.702062 12.555216 4.412909 8 7 0 -0.483033 7.355946 6.490643 9 7 0 3.712651 4.225151 12.039508 10 6 0 3.095530 11.755704 5.439670 11 6 0 1.462549 12.152706 4.199077 12 6 0 -0.086744 10.392893 5.137867 13 6 0 -0.045009 9.172788 4.182604 14 6 0 -1.330225 8.307881 4.366043 15 6 0 -1.303502 7.079297 3.446895 16 6 0 -1.463212 7.860768 5.798675 17 6 0 -2.194711 7.255884 8.035748 18 6 0 -0.875990 7.013150 7.769638 19 6 0 2.938073 4.698433 11.320606 20 6 0 0.107488 6.424506 8.696825 21 6 0 -0.142975 6.372154 10.074304 22 6 0 0.779615 5.803993 10.938438 23 6 0 1.975775 5.285891 10.427741 24 6 0 2.242406 5.340306 9.055403 25 6 0 1.310186 5.907555 8.199316 26 6 0 0.060978 9.664509 2.744027 27 6 0 1.175190 9.353315 1.965695 28 6 0 1.265681 9.842703 0.671714 29 6 0 0.286418 10.641204 0.103399 30 6 0 -0.830069 10.957707 0.870900 31 6 0 -0.920389 10.467520 2.162841 32 1 0 4.075877 11.808419 5.891475 33 1 0 0.775086 12.536826 3.457780 34 1 0 0.974043 7.975495 5.303719 35 1 0 -2.195510 8.928136 4.118698 36 1 0 -2.751230 7.051347 8.938292 37 1 0 -1.057061 6.792756 10.479327 38 1 0 0.584424 5.766593 12.004077 39 1 0 3.171403 4.937528 8.667982 40 1 0 1.505825 5.947201 7.134050 41 1 0 1.965560 8.736560 2.373468 42 1 0 0.399753 11.002888 -0.911422 43 1 0 -1.629391 11.578496 0.483758 44 1 0 -0.934967 11.038167 4.903600 45 1 0 -0.171373 10.052841 6.171525 46 1 0 -0.415536 6.478922 3.655492 47 1 0 -2.191335 6.465062 3.611120 48 1 0 -1.283042 7.385932 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828160 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660600 4.226025 4.800401 0.000000 5 N 5.455269 3.838116 5.507738 2.827809 0.000000 6 N 5.987407 5.141106 6.077862 3.061664 1.348118 7 N 7.641798 5.254458 5.409431 4.440960 2.188837 8 N 2.555512 5.213988 7.458666 2.799587 4.384106 9 N 9.343841 12.639407 13.279070 9.057039 10.180087 10 C 7.260237 5.787320 5.977414 4.017291 2.082093 11 C 6.584137 3.950451 5.078044 3.766716 1.345158 12 C 4.072520 2.987901 5.803114 2.416296 1.449815 13 C 4.022196 2.863042 4.882981 1.405451 2.479355 14 C 2.842614 2.978205 5.882771 2.440607 3.840129 15 C 3.723254 3.831235 5.624571 2.928055 5.027437 16 C 1.734138 4.173687 7.184936 2.957890 4.272066 17 C 1.716966 6.252766 9.556596 5.014983 5.939355 18 C 2.539539 6.282226 8.832141 4.118084 5.355391 19 C 8.188734 11.525865 12.375361 8.027992 9.185188 20 C 3.984525 7.575258 9.555708 4.800778 6.068215 21 C 4.696682 8.645377 10.901420 6.118897 7.058569 22 C 6.071701 9.877403 11.715794 7.007543 7.969329 23 C 6.755381 10.156771 11.317768 6.807941 8.010996 24 C 6.293533 9.271139 10.030403 5.656830 7.155585 25 C 4.977564 7.949345 9.076225 4.519325 6.131931 26 C 5.240797 2.369273 3.620454 2.355725 2.961841 27 C 6.417438 3.621024 2.346354 2.650531 3.586601 28 C 7.575737 4.072242 1.343883 4.036205 4.584343 29 C 7.801797 3.615427 2.349590 4.946933 5.053991 30 C 6.868861 2.344345 3.607687 4.795048 4.629470 31 C 5.549005 1.353487 4.062822 3.679078 3.618725 32 H 8.065516 6.861435 6.600057 4.739158 3.123391 33 H 6.732165 3.330858 4.886813 4.254874 2.134255 34 H 4.165832 4.768316 5.749157 0.974487 3.208518 35 H 2.834386 2.249315 6.202165 3.358433 4.122747 36 H 2.452842 7.155903 10.634503 6.078698 6.864733 37 H 4.417748 8.636854 11.407303 6.614396 7.304944 38 H 6.771129 10.732027 12.757831 8.028030 8.818101 39 H 7.120634 9.729162 9.894329 5.846649 7.485695 40 H 4.918512 7.346167 8.078790 3.670815 5.633219 41 H 6.582535 4.511701 2.585917 2.263209 3.717501 42 H 8.834255 4.505995 2.589134 5.989905 6.016349 43 H 7.291724 2.556625 4.508636 5.761144 5.359459 44 H 4.094893 2.295667 6.138467 3.359539 2.079135 45 H 3.531280 3.836596 6.740430 2.705965 2.048109 46 H 4.207393 4.672497 5.544717 2.582347 5.136042 47 H 3.481057 4.401238 6.593749 3.918550 5.940805 48 H 4.619214 3.528292 4.881608 3.307201 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480051 6.441601 0.000000 9 N 9.224026 11.339148 7.628601 0.000000 10 C 1.319563 1.359513 5.767887 10.032344 0.000000 11 C 2.201658 1.320655 5.660872 11.374597 2.088853 12 C 2.435474 3.602588 3.348148 10.005453 3.474939 13 C 3.281376 4.363514 2.969819 10.016490 4.256131 14 C 4.615289 5.856739 2.477466 10.048948 5.712046 15 C 5.708673 6.852986 3.164507 10.350891 6.722456 16 C 4.747660 6.427106 1.301697 8.885677 6.006791 17 C 6.097384 8.073802 2.308074 7.753216 7.414489 18 C 5.302293 7.401661 1.381215 6.860055 6.610109 19 C 8.297627 10.464274 6.488057 1.157923 9.187778 20 C 5.691042 7.916398 2.466482 5.385898 6.925253 21 C 6.608413 8.853016 3.731771 4.830890 7.807071 22 C 7.329980 9.584224 4.877061 3.508247 8.427501 23 C 7.240730 9.463022 5.082480 2.596094 8.245798 24 C 6.413302 8.591797 4.250744 3.508571 7.413412 25 C 5.582538 7.775963 2.869326 4.832121 6.708498 26 C 3.968313 4.256369 4.434246 11.372216 4.565971 27 C 4.311131 4.309567 5.216736 11.585270 4.639793 28 C 5.375123 4.839159 6.565203 12.913996 5.453561 29 C 6.067565 5.298175 7.223701 13.977679 6.132618 30 C 5.829444 5.251077 6.683908 13.809468 6.076247 31 C 4.847110 4.747993 5.348181 12.569041 5.340846 32 H 2.099620 2.152030 6.400561 9.769145 1.080735 33 H 3.229965 2.150778 6.133730 12.302816 3.150000 34 H 3.214239 4.975283 1.978813 8.181437 4.336953 35 H 5.108548 6.101515 3.321217 10.943659 6.142899 36 H 6.973724 8.972740 3.350893 7.706276 8.279851 37 H 6.978690 9.172697 4.068942 5.637101 8.202012 38 H 8.164171 10.401713 5.836392 3.487564 9.233988 39 H 6.664950 8.738141 4.893307 3.488211 7.544221 40 H 5.159516 7.245789 2.520733 5.647924 6.255940 41 H 4.110616 4.391343 4.985261 10.809138 4.449006 42 H 7.004087 6.004902 8.298799 14.987982 6.940483 43 H 6.626221 5.929055 7.431469 14.701852 6.849624 44 H 3.264194 3.971171 4.035058 10.905903 4.128818 45 H 2.521361 4.196575 2.733534 9.136785 3.756063 46 H 5.583214 6.871278 2.968469 9.613175 6.584474 47 H 6.623727 7.853546 3.464625 10.531476 7.699703 48 H 6.029655 6.830776 4.169499 11.308945 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339598 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827204 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956855 2.518806 1.506662 2.483360 17 C 7.216264 4.762570 4.810661 3.914175 4.677928 18 C 6.680772 4.355663 4.268651 3.669757 4.344335 19 C 10.414391 8.933233 8.936986 8.922580 9.254988 20 C 7.407982 5.334042 5.287202 4.936577 5.475528 21 C 8.397070 6.366939 6.524207 6.143357 6.765310 22 C 9.283940 7.446826 7.594082 7.342837 7.879657 23 C 9.285086 7.636637 7.628452 7.536992 7.918470 24 C 8.402433 6.804460 6.607902 6.600023 6.859513 25 C 7.418022 5.607330 5.350914 5.237110 5.548860 26 C 3.205105 2.506558 1.523983 2.531170 3.006518 27 C 3.592654 3.568735 2.536958 3.623770 3.675462 28 C 4.221038 4.698753 3.806972 4.768907 4.683881 29 C 4.521339 5.054382 4.348103 5.121335 5.137509 30 C 4.214366 4.367900 3.843128 4.414494 4.679953 31 C 3.558723 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181553 6.618660 7.568242 33 H 1.081515 2.856902 3.537609 4.810536 5.839972 34 H 4.348329 2.645107 1.931030 2.509855 3.072162 35 H 4.877060 2.762447 2.165317 1.092984 2.159909 36 H 8.138794 5.719148 5.868622 4.950110 5.679097 37 H 8.632441 6.514115 6.807167 6.304162 7.042580 38 H 10.122825 8.306502 8.554169 8.274273 8.860746 39 H 8.657372 7.268992 6.957108 7.080298 7.202201 40 H 6.864710 5.126910 4.639023 4.612793 4.771695 41 H 3.905884 3.820641 2.739645 3.875091 3.819101 42 H 5.344980 6.099399 5.431038 6.173129 6.106601 43 H 4.867587 5.044417 4.688193 5.085131 5.397146 44 H 2.736172 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178594 2.765427 4.188949 46 H 6.001210 4.198180 2.769847 2.164863 1.091992 47 H 6.785710 4.710427 3.502156 2.169655 1.092017 48 H 5.788064 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400442 26 C 3.861024 6.236338 5.758852 10.319752 6.777579 27 C 4.886777 7.252653 6.585549 10.596699 7.417952 28 C 6.136827 8.537853 7.935594 11.944007 8.799312 29 C 6.574816 8.974328 8.560677 12.968174 9.573898 30 C 5.854474 8.179290 7.946963 12.750442 9.092526 31 C 4.506562 6.813922 6.585653 11.490638 7.752125 32 H 6.802505 8.040135 7.144445 9.017869 7.252904 33 H 5.688171 7.593803 7.199248 11.311187 8.077979 34 H 2.489650 4.245330 3.229472 7.127375 3.830098 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734925 2.724660 4.588577 2.160808 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776261 4.027366 2.685752 4.597608 2.150682 41 H 4.924991 7.180646 6.337445 9.864255 6.984473 42 H 7.639958 10.041072 9.638793 13.993274 10.647319 43 H 6.488256 8.719926 8.630993 13.624767 9.850626 44 H 3.343062 5.069809 4.941499 9.816854 6.063095 45 H 2.571585 3.923289 3.505734 8.053035 4.429415 46 H 2.756874 4.791218 4.174160 8.553993 5.068683 47 H 2.695099 4.494746 4.395885 9.426982 5.581275 48 H 3.437675 5.711752 5.399203 10.229393 6.521043 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038293 9.086715 9.048657 7.955553 6.740578 27 C 8.739245 9.657343 9.422902 8.216273 7.123869 28 C 10.121152 11.043236 10.791146 9.566181 8.494243 29 C 10.854866 11.876023 11.752674 10.586019 9.433950 30 C 10.305437 11.423974 11.461914 10.391410 9.153710 31 C 8.942463 10.082143 10.175737 9.154180 7.887191 32 H 8.052810 8.508250 8.217756 7.430246 6.913420 33 H 9.089797 10.064359 10.129071 9.234518 8.167970 34 H 5.155280 6.041795 5.873077 4.756900 3.574052 35 H 6.798176 8.069727 8.394617 7.545773 6.169705 36 H 2.924863 4.245391 5.261166 5.279942 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130451 8.762336 7.500630 6.509477 42 H 11.934170 12.945732 12.796270 11.610246 10.478399 43 H 11.013355 12.183946 12.307595 11.286228 10.016512 44 H 7.009643 8.170412 8.489831 7.732968 6.498125 45 H 5.364694 6.456047 6.741619 6.029185 4.846685 46 H 6.425483 7.411154 7.280456 6.125369 4.893967 47 H 6.780646 7.934302 8.075988 7.110792 5.798535 48 H 7.825730 8.926580 8.916008 7.805432 6.523597 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533733 5.463815 6.245571 7.015998 7.070940 33 H 3.044602 3.538523 3.906552 3.883820 3.429590 34 H 3.199762 3.616801 5.002698 5.884060 5.638998 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287389 8.326640 9.605392 10.008482 9.166969 37 H 8.326574 9.166314 10.530269 11.147886 10.474741 38 H 10.060630 10.676268 12.062390 12.863778 12.365116 39 H 8.192212 8.270713 9.572504 10.686774 10.632442 40 H 5.931126 6.198615 7.549463 8.541117 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917402 4.969034 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417499 46 H 3.347506 3.694314 4.800463 5.516766 5.290114 47 H 4.007645 4.731058 5.656812 5.990286 5.435596 48 H 2.667872 3.178209 3.938816 4.281181 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965696 4.924715 0.000000 35 H 2.796607 7.125242 4.720583 3.515376 0.000000 36 H 7.805700 8.861277 8.518298 5.286003 5.201889 37 H 9.093212 8.517764 9.254903 5.684292 6.805404 38 H 11.009683 9.276735 10.904660 7.065823 8.938826 39 H 9.467864 7.465669 9.520393 5.037450 8.088554 40 H 7.143719 6.519435 7.581036 2.783322 5.628340 41 H 3.371838 5.125050 4.127347 3.185702 4.516308 42 H 3.388287 7.774457 4.645833 6.937067 6.028440 43 H 2.134542 7.864245 3.942678 6.556791 4.534058 44 H 2.799574 5.165051 2.694561 3.631029 2.580168 45 H 4.099089 4.604304 3.798734 2.525952 3.094543 46 H 4.288566 7.319560 6.176964 2.624369 3.062927 47 H 4.442126 8.545726 6.759400 3.894345 2.514833 48 H 3.111807 7.776615 5.647053 3.725725 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866767 10.172359 7.450343 5.536698 42 H 11.070693 12.230972 13.937827 11.672002 9.566242 43 H 9.655710 11.096948 13.091866 11.581520 9.261072 44 H 5.955861 7.009076 8.973005 8.261394 6.070445 45 H 4.829040 5.474464 7.277487 6.600976 4.538252 46 H 5.804404 6.861105 8.438377 6.353509 4.009329 47 H 5.388504 6.968948 8.867606 7.527562 5.133052 48 H 6.710700 8.105498 9.918293 8.070959 5.680762 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522802 6.479790 6.126908 4.755449 4.377549 47 H 4.896046 6.910788 6.020247 4.915511 4.848513 48 H 3.518274 5.183747 4.622190 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935573578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000021 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2077 975. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000006 -0.000003007 -0.000001209 2 9 -0.000000953 -0.000001288 -0.000000257 3 9 0.000001014 0.000002916 0.000000931 4 8 0.000000401 0.000000959 0.000000188 5 7 -0.000001948 0.000000483 0.000000718 6 7 -0.000002182 0.000001642 0.000001319 7 7 -0.000002871 0.000001997 0.000001606 8 7 0.000000583 -0.000000868 -0.000000660 9 7 0.000001273 0.000001292 0.000000138 10 6 -0.000002566 0.000002252 0.000001591 11 6 -0.000002585 0.000001518 0.000001522 12 6 -0.000001344 -0.000000253 0.000000197 13 6 -0.000000169 -0.000000267 0.000000001 14 6 0.000000539 -0.000001054 -0.000000597 15 6 0.000001845 -0.000000863 -0.000000922 16 6 0.000000640 -0.000001432 -0.000000705 17 6 0.000000145 -0.000002655 -0.000001172 18 6 0.000000489 -0.000001505 -0.000000717 19 6 0.000001161 0.000000699 0.000000034 20 6 0.000000610 -0.000000943 -0.000000577 21 6 0.000000200 -0.000001492 -0.000000665 22 6 0.000000294 -0.000000847 -0.000000494 23 6 0.000001025 0.000000182 -0.000000219 24 6 0.000001405 0.000000726 -0.000000075 25 6 0.000001177 0.000000219 -0.000000257 26 6 -0.000000017 0.000000337 0.000000168 27 6 0.000000453 0.000001487 0.000000528 28 6 0.000000612 0.000001838 0.000000580 29 6 0.000000114 0.000001188 0.000000471 30 6 -0.000000497 0.000000122 0.000000216 31 6 -0.000000514 -0.000000280 0.000000015 32 1 -0.000002827 0.000002926 0.000001998 33 1 -0.000002598 0.000000829 0.000001105 34 1 0.000000429 0.000000526 0.000000132 35 1 0.000000151 -0.000001740 -0.000000760 36 1 -0.000000023 -0.000003302 -0.000001409 37 1 -0.000000274 -0.000002321 -0.000000856 38 1 0.000000031 -0.000001300 -0.000000535 39 1 0.000001840 0.000001583 0.000000130 40 1 0.000001555 0.000000559 -0.000000203 41 1 0.000000868 0.000002030 0.000000585 42 1 0.000000133 0.000001530 0.000000576 43 1 -0.000000796 -0.000000444 0.000000036 44 1 -0.000001911 -0.000000884 0.000000147 45 1 -0.000001472 -0.000000622 0.000000199 46 1 0.000002297 -0.000000211 -0.000000708 47 1 0.000002305 -0.000001643 -0.000001325 48 1 0.000001950 -0.000000619 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001257 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 0.000000048 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 2.68D-11 DEPred=-1.41D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.94152970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 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D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 -0.00000 0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01586 -0.00000 0.00000 -0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 -0.00000 0.00000 -0.00000 -0.00000 0.00630 D92 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D95 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.741307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963081 7.947311 6.664790 2 9 0 -2.011665 10.803091 2.889789 3 9 0 2.350233 9.529765 -0.057548 4 8 0 1.107023 8.410659 4.441994 5 7 0 1.134248 11.170521 5.057578 6 7 0 2.182626 10.901190 5.861186 7 7 0 2.702085 12.555189 4.412916 8 7 0 -0.483038 7.355951 6.490640 9 7 0 3.712672 4.225228 12.039527 10 6 0 3.095559 11.755657 5.439660 11 6 0 1.462565 12.152696 4.199096 12 6 0 -0.086730 10.392878 5.137873 13 6 0 -0.045010 9.172779 4.182601 14 6 0 -1.330235 8.307884 4.366041 15 6 0 -1.303528 7.079305 3.446883 16 6 0 -1.463220 7.860762 5.798670 17 6 0 -2.194727 7.255843 8.035730 18 6 0 -0.876000 7.013136 7.769630 19 6 0 2.938088 4.698491 11.320620 20 6 0 0.107483 6.424508 8.696821 21 6 0 -0.142997 6.372128 10.074296 22 6 0 0.779599 5.803985 10.938435 23 6 0 1.975783 5.285928 10.427748 24 6 0 2.242431 5.340370 9.055415 25 6 0 1.310205 5.907601 8.199322 26 6 0 0.060975 9.664507 2.744028 27 6 0 1.175179 9.353304 1.965689 28 6 0 1.265670 9.842700 0.671710 29 6 0 0.286416 10.641217 0.103405 30 6 0 -0.830064 10.957730 0.870914 31 6 0 -0.920385 10.467535 2.162851 32 1 0 4.075913 11.808356 5.891453 33 1 0 0.775096 12.536835 3.457815 34 1 0 0.974034 7.975475 5.303709 35 1 0 -2.195514 8.928150 4.118703 36 1 0 -2.751251 7.051290 8.938268 37 1 0 -1.057102 6.792694 10.479312 38 1 0 0.584395 5.766566 12.004072 39 1 0 3.171446 4.937627 8.668002 40 1 0 1.505859 5.947267 7.134060 41 1 0 1.965544 8.736536 2.373453 42 1 0 0.399750 11.002908 -0.911414 43 1 0 -1.629380 11.578532 0.483780 44 1 0 -0.934950 11.038160 4.903616 45 1 0 -0.171357 10.052818 6.171529 46 1 0 -0.415566 6.478921 3.655472 47 1 0 -2.191366 6.465077 3.611109 48 1 0 -1.283072 7.385947 2.398713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828178 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660607 4.226025 4.800401 0.000000 5 N 5.455302 3.838109 5.507742 2.827812 0.000000 6 N 5.987443 5.141099 6.077854 3.061661 1.348118 7 N 7.641831 5.254447 5.409440 4.440968 2.188837 8 N 2.555512 5.213982 7.458664 2.799582 4.384088 9 N 9.343842 12.639384 13.279066 9.057028 10.180029 10 C 7.260273 5.787311 5.977408 4.017290 2.082093 11 C 6.584167 3.950443 5.078065 3.766729 1.345158 12 C 4.072551 2.987897 5.803116 2.416296 1.449815 13 C 4.022209 2.863042 4.882980 1.405451 2.479357 14 C 2.842612 2.978208 5.882769 2.440606 3.840129 15 C 3.723234 3.831239 5.624567 2.928055 5.027438 16 C 1.734138 4.173689 7.184934 2.957889 4.272068 17 C 1.716966 6.252775 9.556597 5.014987 5.939375 18 C 2.539539 6.282224 8.832141 4.118083 5.355387 19 C 8.188735 11.525845 12.375358 8.027981 9.185135 20 C 3.984525 7.575249 9.555707 4.800774 6.068194 21 C 4.696680 8.645374 10.901428 6.118904 7.058569 22 C 6.071700 9.877394 11.715800 7.007546 7.969314 23 C 6.755382 10.156754 11.317765 6.807932 8.010952 24 C 6.293535 9.271117 10.030392 5.656809 7.155518 25 C 4.977567 7.949326 9.076213 4.519303 6.131872 26 C 5.240806 2.369273 3.620454 2.355725 2.961842 27 C 6.417442 3.621024 2.346354 2.650531 3.586605 28 C 7.575740 4.072242 1.343883 4.036205 4.584345 29 C 7.801803 3.615427 2.349590 4.946932 5.053990 30 C 6.868870 2.344345 3.607688 4.795048 4.629467 31 C 5.549016 1.353488 4.062822 3.679077 3.618722 32 H 8.065553 6.861425 6.600043 4.739154 3.123391 33 H 6.732190 3.330849 4.886850 4.254892 2.134255 34 H 4.165838 4.768314 5.749158 0.974487 3.208515 35 H 2.834389 2.249318 6.202163 3.358432 4.122746 36 H 2.452841 7.155913 10.634504 6.078704 6.864760 37 H 4.417746 8.636859 11.407318 6.614413 7.304970 38 H 6.771127 10.732020 12.757842 8.028038 8.818098 39 H 7.120637 9.729134 9.894309 5.846618 7.485607 40 H 4.918517 7.346144 8.078768 3.670776 5.633140 41 H 6.582536 4.511701 2.585917 2.263209 3.717508 42 H 8.834260 4.505995 2.589134 5.989905 6.016348 43 H 7.291736 2.556625 4.508636 5.761144 5.359454 44 H 4.094923 2.295664 6.138471 3.359540 2.079135 45 H 3.531316 3.836595 6.740431 2.705962 2.048109 46 H 4.207374 4.672499 5.544710 2.582346 5.136043 47 H 3.481023 4.401245 6.593745 3.918549 5.940806 48 H 4.619196 3.528296 4.881606 3.307203 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480033 6.441586 0.000000 9 N 9.223958 11.339080 7.628601 0.000000 10 C 1.319563 1.359513 5.767871 10.032270 0.000000 11 C 2.201658 1.320655 5.660858 11.374537 2.088853 12 C 2.435475 3.602588 3.348129 10.005408 3.474940 13 C 3.281374 4.363517 2.969811 10.016473 4.256129 14 C 4.615288 5.856740 2.477467 10.048950 5.712044 15 C 5.708671 6.852989 3.164521 10.350920 6.722454 16 C 4.747663 6.427109 1.301697 8.885678 6.006793 17 C 6.097411 8.073824 2.308074 7.753218 7.414516 18 C 5.302293 7.401660 1.381215 6.860056 6.610109 19 C 8.297566 10.464213 6.488058 1.157923 9.187713 20 C 5.691021 7.916379 2.466482 5.385899 6.925233 21 C 6.608420 8.853020 3.731772 4.830890 7.807079 22 C 7.329968 9.584211 4.877062 3.508247 8.427491 23 C 7.240679 9.462974 5.082481 2.596094 8.245745 24 C 6.413220 8.591723 4.250744 3.508571 7.413328 25 C 5.582466 7.775901 2.869326 4.832122 6.708427 26 C 3.968307 4.256371 4.434240 11.372201 4.565965 27 C 4.311125 4.309574 5.216732 11.585260 4.639788 28 C 5.375116 4.839164 6.565200 12.913988 5.453553 29 C 6.067556 5.298173 7.223698 13.977667 6.132608 30 C 5.829435 5.251070 6.683903 13.809452 6.076236 31 C 4.847103 4.747987 5.348176 12.569023 5.340837 32 H 2.099620 2.152030 6.400545 9.769063 1.080735 33 H 3.229964 2.150778 6.133718 12.302762 3.150000 34 H 3.214230 4.975284 1.978807 8.181426 4.336949 35 H 5.108546 6.101513 3.321216 10.943656 6.142897 36 H 6.973758 8.972770 3.350894 7.706279 8.279887 37 H 6.978729 9.172731 4.068945 5.637100 8.202054 38 H 8.164175 10.401714 5.836393 3.487564 9.233995 39 H 6.664838 8.738038 4.893307 3.488212 7.544103 40 H 5.159416 7.245704 2.520732 5.647924 6.255840 41 H 4.110612 4.391357 4.985258 10.809133 4.449006 42 H 7.004077 6.004899 8.298796 14.987970 6.940472 43 H 6.626211 5.929044 7.431465 14.701833 6.849611 44 H 3.264196 3.971170 4.035038 10.905854 4.128819 45 H 2.521364 4.196576 2.733509 9.136733 3.756066 46 H 5.583210 6.871281 2.968487 9.613213 6.584472 47 H 6.623725 7.853548 3.464641 10.531516 7.699702 48 H 6.029653 6.830780 4.169511 11.308975 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216282 4.762585 4.810668 3.914174 4.677918 18 C 6.680769 4.355657 4.268650 3.669758 4.344341 19 C 10.414338 8.933192 8.936970 8.922582 9.255015 20 C 7.407963 5.334022 5.287195 4.936578 5.475542 21 C 8.397069 6.366936 6.524209 6.143359 6.765318 22 C 9.283925 7.446810 7.594079 7.342839 7.879671 23 C 9.285042 7.636601 7.628438 7.536994 7.918495 24 C 8.402370 6.804408 6.607879 6.600024 6.859545 25 C 7.417967 5.607282 5.350892 5.237111 5.548889 26 C 3.205115 2.506559 1.523983 2.531169 3.006517 27 C 3.592672 3.568737 2.536957 3.623767 3.675459 28 C 4.221055 4.698755 3.806972 4.768906 4.683878 29 C 4.521348 5.054382 4.348103 5.121334 5.137508 30 C 4.214367 4.367899 3.843128 4.414495 4.679953 31 C 3.558723 3.090519 2.553833 3.112251 3.643575 32 H 3.132447 4.460836 5.181549 6.618657 7.568238 33 H 1.081515 2.856902 3.537621 4.810542 5.839985 34 H 4.348334 2.645101 1.931028 2.509856 3.072168 35 H 4.877059 2.762446 2.165316 1.092984 2.159909 36 H 8.138817 5.719168 5.868630 4.950109 5.679083 37 H 8.632465 6.514132 6.807180 6.304165 7.042580 38 H 10.122820 8.306495 8.554171 8.274275 8.860757 39 H 8.657287 7.268926 6.957077 7.080299 7.202239 40 H 6.864637 5.126847 4.638990 4.612795 4.771733 41 H 3.905907 3.820643 2.739645 3.875088 3.819096 42 H 5.344988 6.099399 5.431038 6.173129 6.106600 43 H 4.867583 5.044416 4.688193 5.085133 5.397148 44 H 2.736168 1.091211 2.188950 2.810630 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001219 4.198179 2.769846 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169656 1.092017 48 H 5.788074 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401043 22 C 5.973086 4.402295 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765104 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722156 1.400442 26 C 3.861024 6.236343 5.758851 10.319739 6.777574 27 C 4.886775 7.252656 6.585549 10.596691 7.417949 28 C 6.136826 8.537855 7.935594 11.944000 8.799309 29 C 6.574815 8.974331 8.560677 12.968163 9.573895 30 C 5.854475 8.179295 7.946963 12.750427 9.092520 31 C 4.506563 6.813928 6.585651 11.490622 7.752118 32 H 6.802507 8.040163 7.144447 9.017797 7.252886 33 H 5.688173 7.593816 7.199244 11.311139 8.077960 34 H 2.489649 4.245334 3.229472 7.127366 3.830094 35 H 2.120816 4.259075 4.328703 9.803647 5.703612 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861880 5.068451 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636446 2.673579 3.405806 40 H 3.776263 4.027371 2.685754 4.597608 2.150682 41 H 4.924988 7.180647 6.337444 9.864250 6.984472 42 H 7.639958 10.041075 9.638793 13.993265 10.647316 43 H 6.488257 8.719932 8.630993 13.624751 9.850620 44 H 3.343060 5.069823 4.941490 9.816810 6.063073 45 H 2.571585 3.923308 3.505726 8.052987 4.429389 46 H 2.756875 4.791209 4.174169 8.554030 5.068703 47 H 2.695098 4.494729 4.395890 9.427019 5.581292 48 H 3.437675 5.711743 5.399208 10.229420 6.521056 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038295 9.086713 9.048646 7.955534 6.740561 27 C 8.739251 9.657346 9.422896 8.216258 7.123854 28 C 10.121158 11.043239 10.791140 9.566167 8.494230 29 C 10.854869 11.876023 11.752665 10.586003 9.433936 30 C 10.305438 11.423970 11.461902 10.391392 9.153695 31 C 8.942463 10.082138 10.175724 9.154161 7.887174 32 H 8.052822 8.508242 8.217699 7.430152 6.913343 33 H 9.089792 10.064341 10.129031 9.234463 8.167924 34 H 5.155286 6.041797 5.873069 4.756880 3.574030 35 H 6.798174 8.069725 8.394615 7.545771 6.169703 36 H 2.924861 4.245391 5.261169 5.279947 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327025 9.130457 8.762332 7.500615 6.509462 42 H 11.934174 12.945733 12.796262 11.610232 10.478387 43 H 11.013355 12.183940 12.307582 11.286210 10.016497 44 H 7.009634 8.170392 8.489792 7.732917 6.498079 45 H 5.364688 6.456028 6.741576 6.029125 4.846628 46 H 6.425496 7.411175 7.280489 6.125409 4.894004 47 H 6.780652 7.934317 8.076019 7.110836 5.798575 48 H 7.825738 8.926594 8.916032 7.805463 6.523624 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463805 6.245557 7.015982 7.070926 33 H 3.044623 3.538556 3.906585 3.883844 3.429602 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065929 36 H 7.287395 8.326643 9.605395 10.008486 9.166975 37 H 8.326586 9.166329 10.530283 11.147898 10.474750 38 H 10.060632 10.676275 12.062397 12.863782 12.365115 39 H 8.192185 8.270688 9.572481 10.686752 10.632417 40 H 5.931100 6.198589 7.549441 8.541096 8.353938 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347503 3.694308 4.800458 5.516762 5.290113 47 H 4.007645 4.731055 5.656810 5.990287 5.435599 48 H 2.667872 3.178207 3.938815 4.281181 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376775 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434430 4.965689 4.924724 0.000000 35 H 2.796608 7.125239 4.720583 3.515376 0.000000 36 H 7.805707 8.861316 8.518315 5.286008 5.201890 37 H 9.093221 8.517814 9.254919 5.684307 6.805403 38 H 11.009681 9.276747 10.904651 7.065830 8.938823 39 H 9.467837 7.465534 9.520321 5.037420 8.088551 40 H 7.143696 6.519326 7.580976 2.783281 5.628340 41 H 3.371838 5.125043 4.127382 3.185703 4.516306 42 H 3.388287 7.774440 4.645856 6.937067 6.028440 43 H 2.134542 7.864230 3.942681 6.556791 4.534060 44 H 2.799574 5.165052 2.694554 3.631023 2.580166 45 H 4.099089 4.604308 3.798731 2.525942 3.094542 46 H 4.288566 7.319554 6.176978 2.624377 3.062927 47 H 4.442129 8.545723 6.759411 3.894349 2.514835 48 H 3.111809 7.776609 5.647070 3.725732 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304741 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753632 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866784 10.172370 7.450319 5.536670 42 H 11.070696 12.230983 13.937831 11.671980 9.566223 43 H 9.655718 11.096955 13.091863 11.581496 9.261053 44 H 5.955879 7.009086 8.972992 8.261331 6.070389 45 H 4.829066 5.474481 7.277477 6.600901 4.538179 46 H 5.804392 6.861109 8.438394 6.353558 4.009378 47 H 5.388481 6.968938 8.867614 7.527617 5.133106 48 H 6.710687 8.105498 9.918304 8.070997 5.680797 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966342 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522794 6.479787 6.126908 4.755448 4.377548 47 H 4.896041 6.910789 6.020252 4.915510 4.848513 48 H 3.518271 5.183747 4.622193 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941135095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000022 -0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2919 2757. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000002901 -0.000001273 2 9 -0.000001065 -0.000001362 -0.000000289 3 9 0.000001115 0.000002909 0.000000866 4 8 0.000000451 0.000000772 0.000000298 5 7 -0.000002182 0.000001100 0.000000992 6 7 -0.000001900 0.000001132 0.000001049 7 7 -0.000003070 0.000002383 0.000001840 8 7 0.000000739 -0.000001029 -0.000000448 9 7 0.000001255 0.000001161 0.000000131 10 6 -0.000002669 0.000002278 0.000001831 11 6 -0.000002427 0.000000790 0.000000782 12 6 -0.000001529 -0.000000294 0.000000396 13 6 0.000000074 0.000000298 -0.000000021 14 6 0.000000543 -0.000001180 -0.000000609 15 6 0.000001849 -0.000000892 -0.000000865 16 6 -0.000000087 -0.000001558 -0.000000992 17 6 0.000000248 -0.000002616 -0.000001171 18 6 0.000000302 -0.000001601 -0.000000463 19 6 0.000001385 0.000000718 0.000000200 20 6 0.000000655 -0.000000900 -0.000000574 21 6 0.000000228 -0.000001365 -0.000000718 22 6 0.000000269 -0.000000844 -0.000000403 23 6 0.000000752 0.000000268 -0.000000239 24 6 0.000001369 0.000000702 -0.000000327 25 6 0.000001143 0.000000123 -0.000000267 26 6 0.000000011 0.000000499 0.000000122 27 6 0.000000468 0.000001533 0.000000492 28 6 0.000000436 0.000001874 0.000000711 29 6 0.000000057 0.000001194 0.000000442 30 6 -0.000000420 0.000000079 0.000000144 31 6 -0.000000292 -0.000000320 0.000000072 32 1 -0.000002819 0.000002984 0.000002050 33 1 -0.000002549 0.000000770 0.000001060 34 1 0.000000595 0.000000601 0.000000027 35 1 0.000000101 -0.000001782 -0.000000743 36 1 0.000000103 -0.000003306 -0.000001364 37 1 -0.000000259 -0.000002228 -0.000000871 38 1 0.000000080 -0.000001294 -0.000000545 39 1 0.000001860 0.000001508 0.000000141 40 1 0.000001516 0.000000551 -0.000000195 41 1 0.000000868 0.000002066 0.000000604 42 1 0.000000121 0.000001506 0.000000597 43 1 -0.000000839 -0.000000470 0.000000029 44 1 -0.000001782 -0.000000934 0.000000169 45 1 -0.000001493 -0.000000518 0.000000171 46 1 0.000002255 -0.000000179 -0.000000736 47 1 0.000002302 -0.000001615 -0.000001322 48 1 0.000001967 -0.000000611 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000110 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -2.68D-11 DEPred=-1.74D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.50335717D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23449 0.76551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11150 0.00000 -0.00000 0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 0.00000 2.14316 A14 2.21345 0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93810 0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 -0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 -0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 -0.00000 0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09490 0.00000 -0.00000 0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 0.00000 2.10035 A72 2.06798 -0.00000 -0.00000 0.00000 0.00000 2.06798 A73 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.116676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947345 6.664803 2 9 0 -2.011674 10.803073 2.889776 3 9 0 2.350246 9.529773 -0.057540 4 8 0 1.107030 8.410676 4.442003 5 7 0 1.134233 11.170539 5.057575 6 7 0 2.182606 10.901222 5.861194 7 7 0 2.702067 12.555211 4.412912 8 7 0 -0.483035 7.355947 6.490641 9 7 0 3.712657 4.225172 12.039512 10 6 0 3.095537 11.755692 5.439667 11 6 0 1.462551 12.152706 4.199085 12 6 0 -0.086741 10.392889 5.137868 13 6 0 -0.045009 9.172785 4.182603 14 6 0 -1.330228 8.307882 4.366042 15 6 0 -1.303507 7.079298 3.446892 16 6 0 -1.463214 7.860767 5.798673 17 6 0 -2.194715 7.255875 8.035743 18 6 0 -0.875993 7.013147 7.769636 19 6 0 2.938078 4.698448 11.320609 20 6 0 0.107486 6.424507 8.696823 21 6 0 -0.142980 6.372149 10.074301 22 6 0 0.779612 5.803992 10.938437 23 6 0 1.975777 5.285900 10.427742 24 6 0 2.242412 5.340320 9.055405 25 6 0 1.310190 5.907565 8.199317 26 6 0 0.060977 9.664508 2.744027 27 6 0 1.175187 9.353311 1.965694 28 6 0 1.265678 9.842702 0.671713 29 6 0 0.286418 10.641207 0.103400 30 6 0 -0.830067 10.957713 0.870904 31 6 0 -0.920388 10.467524 2.162844 32 1 0 4.075886 11.808402 5.891469 33 1 0 0.775086 12.536832 3.457793 34 1 0 0.974040 7.975489 5.303716 35 1 0 -2.195511 8.928139 4.118698 36 1 0 -2.751235 7.051335 8.938286 37 1 0 -1.057070 6.792743 10.479323 38 1 0 0.584418 5.766589 12.004076 39 1 0 3.171412 4.937551 8.667986 40 1 0 1.505832 5.947215 7.134052 41 1 0 1.965556 8.736552 2.373464 42 1 0 0.399753 11.002894 -0.911420 43 1 0 -1.629387 11.578506 0.483764 44 1 0 -0.934963 11.038164 4.903605 45 1 0 -0.171369 10.052834 6.171526 46 1 0 -0.415543 6.478921 3.655488 47 1 0 -2.191342 6.465065 3.611117 48 1 0 -1.283049 7.385934 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828164 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660601 4.226025 4.800401 0.000000 5 N 5.455275 3.838113 5.507740 2.827810 0.000000 6 N 5.987414 5.141103 6.077860 3.061664 1.348118 7 N 7.641805 5.254453 5.409436 4.440963 2.188837 8 N 2.555512 5.213986 7.458665 2.799585 4.384101 9 N 9.343841 12.639400 13.279068 9.057035 10.180071 10 C 7.260244 5.787316 5.977413 4.017291 2.082093 11 C 6.584142 3.950448 5.078054 3.766722 1.345158 12 C 4.072526 2.987899 5.803115 2.416295 1.449815 13 C 4.022199 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723250 3.831238 5.624570 2.928055 5.027438 16 C 1.734138 4.173687 7.184935 2.957889 4.272066 17 C 1.716966 6.252768 9.556596 5.014983 5.939358 18 C 2.539539 6.282225 8.832141 4.118083 5.355389 19 C 8.188734 11.525859 12.375360 8.027988 9.185173 20 C 3.984525 7.575255 9.555707 4.800776 6.068209 21 C 4.696681 8.645376 10.901421 6.118897 7.058567 22 C 6.071701 9.877400 11.715795 7.007543 7.969323 23 C 6.755381 10.156766 11.317766 6.807938 8.010984 24 C 6.293534 9.271133 10.030400 5.656824 7.155568 25 C 4.977565 7.949340 9.076222 4.519319 6.131916 26 C 5.240799 2.369273 3.620454 2.355725 2.961842 27 C 6.417438 3.621024 2.346354 2.650531 3.586603 28 C 7.575737 4.072242 1.343883 4.036205 4.584344 29 C 7.801798 3.615427 2.349590 4.946933 5.053991 30 C 6.868863 2.344345 3.607688 4.795048 4.629469 31 C 5.549007 1.353488 4.062822 3.679077 3.618724 32 H 8.065524 6.861431 6.600052 4.739156 3.123391 33 H 6.732168 3.330855 4.886829 4.254882 2.134255 34 H 4.165832 4.768315 5.749158 0.974487 3.208519 35 H 2.834387 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155904 10.634503 6.078699 6.864738 37 H 4.417748 8.636854 11.407306 6.614399 7.304948 38 H 6.771129 10.732024 12.757832 8.028030 8.818097 39 H 7.120635 9.729155 9.894323 5.846641 7.485674 40 H 4.918513 7.346161 8.078784 3.670805 5.633201 41 H 6.582534 4.511701 2.585917 2.263209 3.717505 42 H 8.834256 4.505995 2.589134 5.989905 6.016349 43 H 7.291727 2.556625 4.508636 5.761144 5.359457 44 H 4.094898 2.295666 6.138469 3.359539 2.079135 45 H 3.531286 3.836596 6.740430 2.705963 2.048109 46 H 4.207389 4.672499 5.544715 2.582346 5.136042 47 H 3.481050 4.401242 6.593748 3.918550 5.940806 48 H 4.619210 3.528296 4.881608 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480047 6.441597 0.000000 9 N 9.224008 11.339130 7.628601 0.000000 10 C 1.319563 1.359513 5.767883 10.032324 0.000000 11 C 2.201658 1.320655 5.660869 11.374581 2.088853 12 C 2.435474 3.602588 3.348143 10.005441 3.474940 13 C 3.281376 4.363515 2.969817 10.016485 4.256130 14 C 4.615289 5.856739 2.477466 10.048948 5.712045 15 C 5.708673 6.852988 3.164509 10.350897 6.722455 16 C 4.747660 6.427106 1.301697 8.885678 6.006791 17 C 6.097389 8.073805 2.308074 7.753217 7.414494 18 C 5.302292 7.401660 1.381215 6.860056 6.610108 19 C 8.297611 10.464258 6.488058 1.157923 9.187761 20 C 5.691036 7.916393 2.466482 5.385898 6.925247 21 C 6.608413 8.853015 3.731771 4.830890 7.807071 22 C 7.329975 9.584219 4.877061 3.508247 8.427497 23 C 7.240717 9.463009 5.082480 2.596094 8.245784 24 C 6.413282 8.591779 4.250744 3.508571 7.413391 25 C 5.582521 7.775948 2.869326 4.832122 6.708481 26 C 3.968312 4.256371 4.434244 11.372211 4.565970 27 C 4.311130 4.309571 5.216734 11.585266 4.639792 28 C 5.375122 4.839162 6.565202 12.913993 5.453559 29 C 6.067563 5.298175 7.223700 13.977675 6.132615 30 C 5.829441 5.251075 6.683906 13.809463 6.076244 31 C 4.847108 4.747991 5.348179 12.569035 5.340843 32 H 2.099620 2.152030 6.400557 9.769123 1.080735 33 H 3.229964 2.150778 6.133727 12.302802 3.150000 34 H 3.214238 4.975285 1.978810 8.181433 4.336954 35 H 5.108548 6.101514 3.321217 10.943658 6.142899 36 H 6.973730 8.972745 3.350893 7.706278 8.279858 37 H 6.978697 9.172703 4.068943 5.637101 8.202020 38 H 8.164169 10.401710 5.836392 3.487564 9.233987 39 H 6.664923 8.738117 4.893307 3.488211 7.544193 40 H 5.159493 7.245770 2.520733 5.647925 6.255917 41 H 4.110616 4.391349 4.985260 10.809136 4.449007 42 H 7.004084 6.004902 8.298797 14.987978 6.940480 43 H 6.626218 5.929051 7.431468 14.701846 6.849619 44 H 3.264195 3.971171 4.035052 10.905889 4.128819 45 H 2.521362 4.196575 2.733527 9.136770 3.756064 46 H 5.583212 6.871279 2.968472 9.613183 6.584473 47 H 6.623727 7.853547 3.464628 10.531485 7.699703 48 H 6.029655 6.830778 4.169501 11.308951 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956853 2.518805 1.506662 2.483360 17 C 7.216266 4.762572 4.810662 3.914175 4.677925 18 C 6.680770 4.355660 4.268651 3.669757 4.344336 19 C 10.414377 8.933222 8.936981 8.922580 9.254993 20 C 7.407977 5.334036 5.287199 4.936577 5.475530 21 C 8.397068 6.366937 6.524207 6.143358 6.765311 22 C 9.283934 7.446820 7.594081 7.342837 7.879659 23 C 9.285074 7.636627 7.628448 7.536992 7.918475 24 C 8.402418 6.804447 6.607896 6.600023 6.859519 25 C 7.418009 5.607317 5.350908 5.237110 5.548866 26 C 3.205111 2.506558 1.523983 2.531169 3.006518 27 C 3.592663 3.568736 2.536958 3.623768 3.675461 28 C 4.221046 4.698754 3.806972 4.768907 4.683881 29 C 4.521344 5.054382 4.348103 5.121335 5.137509 30 C 4.214368 4.367900 3.843128 4.414494 4.679954 31 C 3.558724 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181552 6.618658 7.568240 33 H 1.081515 2.856902 3.537614 4.810539 5.839979 34 H 4.348333 2.645106 1.931030 2.509854 3.072161 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138797 5.719151 5.868623 4.950110 5.679093 37 H 8.632444 6.514118 6.807169 6.304162 7.042580 38 H 10.122820 8.306498 8.554168 8.274273 8.860748 39 H 8.657353 7.268976 6.957100 7.080298 7.202209 40 H 6.864694 5.126895 4.639015 4.612793 4.771703 41 H 3.905895 3.820642 2.739645 3.875089 3.819099 42 H 5.344985 6.099399 5.431038 6.173129 6.106601 43 H 4.867586 5.044416 4.688193 5.085132 5.397148 44 H 2.736171 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001214 4.198179 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861023 6.236338 5.758851 10.319748 6.777577 27 C 4.886776 7.252653 6.585549 10.596696 7.417950 28 C 6.136827 8.537853 7.935593 11.944005 8.799310 29 C 6.574815 8.974328 8.560677 12.968171 9.573897 30 C 5.854474 8.179291 7.946963 12.750437 9.092524 31 C 4.506562 6.813923 6.585652 11.490633 7.752123 32 H 6.802504 8.040140 7.144445 9.017850 7.252899 33 H 5.688171 7.593803 7.199246 11.311174 8.077973 34 H 2.489648 4.245329 3.229471 7.127372 3.830096 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879599 4.636445 2.673579 3.405806 40 H 3.776262 4.027368 2.685753 4.597609 2.150682 41 H 4.924990 7.180645 6.337444 9.864253 6.984472 42 H 7.639958 10.041072 9.638793 13.993271 10.647318 43 H 6.488256 8.719927 8.630993 13.624762 9.850624 44 H 3.343060 5.069810 4.941495 9.816842 6.063089 45 H 2.571583 3.923291 3.505731 8.053022 4.429407 46 H 2.756875 4.791216 4.174161 8.554001 5.068686 47 H 2.695099 4.494742 4.395886 9.426990 5.581278 48 H 3.437675 5.711749 5.399204 10.229398 6.521046 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038292 9.086713 9.048654 7.955548 6.740574 27 C 8.739245 9.657342 9.422900 8.216269 7.123865 28 C 10.121152 11.043236 10.791144 9.566177 8.494239 29 C 10.854866 11.876022 11.752671 10.586014 9.433946 30 C 10.305436 11.423972 11.461910 10.391405 9.153706 31 C 8.942462 10.082141 10.175733 9.154175 7.887186 32 H 8.052811 8.508246 8.217741 7.430222 6.913402 33 H 9.089794 10.064352 10.129060 9.234505 8.167960 34 H 5.155280 6.041794 5.873075 4.756895 3.574046 35 H 6.798175 8.069727 8.394617 7.545773 6.169705 36 H 2.924863 4.245392 5.261168 5.279943 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130451 8.762334 7.500625 6.509473 42 H 11.934170 12.945731 12.796267 11.610242 10.478396 43 H 11.013354 12.183943 12.307591 11.286223 10.016509 44 H 7.009639 8.170405 8.489820 7.732954 6.498113 45 H 5.364691 6.456040 6.741607 6.029169 4.846670 46 H 6.425485 7.411158 7.280462 6.125377 4.893974 47 H 6.780647 7.934305 8.075994 7.110801 5.798543 48 H 7.825731 8.926582 8.916013 7.805438 6.523602 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533730 5.463812 6.245566 7.015992 7.070935 33 H 3.044612 3.538538 3.906567 3.883831 3.429596 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287390 8.326640 9.605392 10.008483 9.166970 37 H 8.326576 9.166317 10.530272 11.147888 10.474742 38 H 10.060629 10.676268 12.062390 12.863778 12.365115 39 H 8.192205 8.270706 9.572498 10.686768 10.632436 40 H 5.931120 6.198608 7.549458 8.541112 8.353954 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347506 3.694312 4.800462 5.516766 5.290115 47 H 4.007646 4.731057 5.656812 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281182 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965696 4.924720 0.000000 35 H 2.796607 7.125241 4.720583 3.515375 0.000000 36 H 7.805701 8.861285 8.518299 5.286003 5.201889 37 H 9.093213 8.517775 9.254903 5.684294 6.805404 38 H 11.009681 9.276735 10.904655 7.065823 8.938825 39 H 9.467857 7.465636 9.520377 5.037442 8.088553 40 H 7.143714 6.519410 7.581024 2.783312 5.628340 41 H 3.371838 5.125048 4.127362 3.185703 4.516307 42 H 3.388287 7.774451 4.645843 6.937067 6.028439 43 H 2.134542 7.864240 3.942680 6.556791 4.534058 44 H 2.799574 5.165051 2.694559 3.631028 2.580168 45 H 4.099089 4.604306 3.798733 2.525949 3.094543 46 H 4.288567 7.319557 6.176971 2.624368 3.062927 47 H 4.442128 8.545725 6.759406 3.894344 2.514834 48 H 3.111809 7.776613 5.647062 3.725725 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866770 10.172360 7.450337 5.536691 42 H 11.070693 12.230974 13.937826 11.671996 9.566238 43 H 9.655711 11.096949 13.091864 11.581514 9.261068 44 H 5.955863 7.009076 8.972999 8.261378 6.070432 45 H 4.829044 5.474466 7.277482 6.600956 4.538234 46 H 5.804401 6.861105 8.438380 6.353519 4.009339 47 H 5.388499 6.968945 8.867608 7.527573 5.133063 48 H 6.710697 8.105497 9.918295 8.070967 5.680769 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479790 6.126910 4.755448 4.377548 47 H 4.896043 6.910789 6.020251 4.915511 4.848512 48 H 3.518272 5.183748 4.622193 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937516564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2261 858. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000017 -0.000002943 -0.000001235 2 9 -0.000000972 -0.000001338 -0.000000280 3 9 0.000001024 0.000002905 0.000000920 4 8 0.000000468 0.000000873 0.000000201 5 7 -0.000002042 0.000000868 0.000001030 6 7 -0.000002040 0.000001250 0.000000993 7 7 -0.000002930 0.000002246 0.000001830 8 7 0.000000521 -0.000000821 -0.000000502 9 7 0.000001269 0.000001262 0.000000141 10 6 -0.000002672 0.000002296 0.000001686 11 6 -0.000002482 0.000001036 0.000001080 12 6 -0.000001396 -0.000000215 0.000000349 13 6 -0.000000134 -0.000000014 0.000000019 14 6 0.000000531 -0.000001065 -0.000000614 15 6 0.000001850 -0.000000861 -0.000000862 16 6 0.000000562 -0.000001697 -0.000000693 17 6 0.000000146 -0.000002692 -0.000001129 18 6 0.000000504 -0.000001498 -0.000000900 19 6 0.000001204 0.000000722 0.000000058 20 6 0.000000622 -0.000000936 -0.000000524 21 6 0.000000174 -0.000001458 -0.000000674 22 6 0.000000313 -0.000000888 -0.000000458 23 6 0.000000961 0.000000206 -0.000000242 24 6 0.000001398 0.000000740 -0.000000109 25 6 0.000001193 0.000000186 -0.000000284 26 6 0.000000007 0.000000421 0.000000220 27 6 0.000000553 0.000001467 0.000000434 28 6 0.000000551 0.000001866 0.000000590 29 6 0.000000073 0.000001187 0.000000481 30 6 -0.000000412 0.000000109 0.000000157 31 6 -0.000000549 -0.000000183 0.000000012 32 1 -0.000002819 0.000002944 0.000002016 33 1 -0.000002623 0.000000834 0.000001047 34 1 0.000000511 0.000000537 0.000000122 35 1 0.000000120 -0.000001743 -0.000000765 36 1 0.000000019 -0.000003312 -0.000001374 37 1 -0.000000281 -0.000002309 -0.000000870 38 1 0.000000040 -0.000001319 -0.000000535 39 1 0.000001847 0.000001588 0.000000141 40 1 0.000001538 0.000000580 -0.000000182 41 1 0.000000870 0.000002023 0.000000604 42 1 0.000000129 0.000001518 0.000000599 43 1 -0.000000799 -0.000000455 0.000000048 44 1 -0.000001867 -0.000000906 0.000000142 45 1 -0.000001491 -0.000000575 0.000000180 46 1 0.000002273 -0.000000198 -0.000000724 47 1 0.000002295 -0.000001634 -0.000001326 48 1 0.000001956 -0.000000608 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000042 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.18D-11 DEPred=-6.12D-11 R=-1.93D-01 Trust test=-1.93D-01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.14633410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74362 0.25638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.698519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947335 6.664800 2 9 0 -2.011673 10.803076 2.889778 3 9 0 2.350244 9.529773 -0.057541 4 8 0 1.107029 8.410673 4.442001 5 7 0 1.134237 11.170536 5.057573 6 7 0 2.182612 10.901217 5.861189 7 7 0 2.702070 12.555207 4.412908 8 7 0 -0.483035 7.355949 6.490643 9 7 0 3.712659 4.225180 12.039516 10 6 0 3.095542 11.755687 5.439662 11 6 0 1.462555 12.152701 4.199081 12 6 0 -0.086737 10.392888 5.137870 13 6 0 -0.045009 9.172785 4.182603 14 6 0 -1.330229 8.307883 4.366043 15 6 0 -1.303513 7.079301 3.446891 16 6 0 -1.463215 7.860766 5.798674 17 6 0 -2.194718 7.255866 8.035741 18 6 0 -0.875994 7.013144 7.769635 19 6 0 2.938079 4.698455 11.320612 20 6 0 0.107485 6.424506 8.696824 21 6 0 -0.142984 6.372142 10.074301 22 6 0 0.779608 5.803988 10.938437 23 6 0 1.975777 5.285905 10.427744 24 6 0 2.242416 5.340331 9.055409 25 6 0 1.310193 5.907574 8.199319 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175186 9.353311 1.965694 28 6 0 1.265677 9.842702 0.671713 29 6 0 0.286418 10.641209 0.103402 30 6 0 -0.830067 10.957716 0.870906 31 6 0 -0.920387 10.467526 2.162846 32 1 0 4.075892 11.808398 5.891463 33 1 0 0.775089 12.536827 3.457790 34 1 0 0.974040 7.975488 5.303716 35 1 0 -2.195512 8.928143 4.118701 36 1 0 -2.751239 7.051321 8.938282 37 1 0 -1.057078 6.792729 10.479321 38 1 0 0.584411 5.766580 12.004076 39 1 0 3.171421 4.937569 8.667991 40 1 0 1.505839 5.947229 7.134055 41 1 0 1.965554 8.736551 2.373463 42 1 0 0.399752 11.002896 -0.911418 43 1 0 -1.629387 11.578510 0.483767 44 1 0 -0.934960 11.038164 4.903608 45 1 0 -0.171364 10.052833 6.171527 46 1 0 -0.415549 6.478922 3.655484 47 1 0 -2.191348 6.465069 3.611116 48 1 0 -1.283056 7.385939 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828168 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455285 3.838113 5.507737 2.827810 0.000000 6 N 5.987424 5.141103 6.077855 3.061663 1.348118 7 N 7.641814 5.254452 5.409431 4.440964 2.188837 8 N 2.555512 5.213986 7.458665 2.799586 4.384100 9 N 9.343841 12.639398 13.279069 9.057036 10.180067 10 C 7.260254 5.787316 5.977408 4.017292 2.082093 11 C 6.584151 3.950446 5.078048 3.766720 1.345158 12 C 4.072534 2.987900 5.803114 2.416296 1.449815 13 C 4.022202 2.863042 4.882981 1.405451 2.479355 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723245 3.831235 5.624570 2.928055 5.027437 16 C 1.734138 4.173687 7.184936 2.957890 4.272068 17 C 1.716966 6.252770 9.556597 5.014985 5.939366 18 C 2.539539 6.282225 8.832142 4.118084 5.355392 19 C 8.188734 11.525858 12.375361 8.027988 9.185169 20 C 3.984525 7.575255 9.555708 4.800777 6.068209 21 C 4.696681 8.645377 10.901424 6.118900 7.058572 22 C 6.071701 9.877400 11.715797 7.007546 7.969326 23 C 6.755381 10.156765 11.317767 6.807938 8.010981 24 C 6.293534 9.271130 10.030398 5.656822 7.155560 25 C 4.977565 7.949337 9.076220 4.519317 6.131909 26 C 5.240801 2.369273 3.620454 2.355725 2.961840 27 C 6.417440 3.621024 2.346354 2.650530 3.586600 28 C 7.575739 4.072242 1.343883 4.036205 4.584341 29 C 7.801800 3.615427 2.349590 4.946932 5.053988 30 C 6.868865 2.344345 3.607688 4.795048 4.629467 31 C 5.549010 1.353487 4.062822 3.679077 3.618722 32 H 8.065534 6.861430 6.600048 4.739158 3.123391 33 H 6.732176 3.330852 4.886823 4.254880 2.134255 34 H 4.165835 4.768316 5.749157 0.974487 3.208517 35 H 2.834387 2.249316 6.202165 3.358433 4.122746 36 H 2.452842 7.155908 10.634504 6.078701 6.864747 37 H 4.417747 8.636857 11.407310 6.614404 7.304958 38 H 6.771128 10.732025 12.757836 8.028034 8.818104 39 H 7.120635 9.729151 9.894320 5.846636 7.485661 40 H 4.918514 7.346157 8.078781 3.670799 5.633188 41 H 6.582536 4.511701 2.585917 2.263209 3.717502 42 H 8.834258 4.505995 2.589134 5.989905 6.016346 43 H 7.291729 2.556625 4.508636 5.761144 5.359455 44 H 4.094906 2.295667 6.138469 3.359539 2.079135 45 H 3.531297 3.836597 6.740430 2.705963 2.048109 46 H 4.207385 4.672496 5.544714 2.582347 5.136042 47 H 3.481042 4.401240 6.593748 3.918550 5.940806 48 H 4.619206 3.528292 4.881609 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480046 6.441596 0.000000 9 N 9.224003 11.339126 7.628601 0.000000 10 C 1.319563 1.359513 5.767883 10.032320 0.000000 11 C 2.201658 1.320655 5.660867 11.374576 2.088853 12 C 2.435474 3.602588 3.348141 10.005436 3.474939 13 C 3.281375 4.363515 2.969816 10.016484 4.256130 14 C 4.615289 5.856739 2.477467 10.048949 5.712045 15 C 5.708673 6.852987 3.164513 10.350903 6.722456 16 C 4.747663 6.427109 1.301697 8.885678 6.006794 17 C 6.097399 8.073814 2.308074 7.753217 7.414504 18 C 5.302297 7.401664 1.381215 6.860056 6.610113 19 C 8.297607 10.464255 6.488058 1.157923 9.187758 20 C 5.691038 7.916394 2.466482 5.385899 6.925249 21 C 6.608421 8.853022 3.731771 4.830890 7.807079 22 C 7.329980 9.584224 4.877061 3.508247 8.427503 23 C 7.240714 9.463007 5.082481 2.596094 8.245782 24 C 6.413272 8.591770 4.250744 3.508572 7.413382 25 C 5.582512 7.775941 2.869326 4.832122 6.708473 26 C 3.968309 4.256368 4.434244 11.372210 4.565967 27 C 4.311126 4.309567 5.216734 11.585266 4.639789 28 C 5.375117 4.839157 6.565202 12.913993 5.453554 29 C 6.067559 5.298170 7.223700 13.977675 6.132611 30 C 5.829438 5.251071 6.683906 13.809462 6.076241 31 C 4.847106 4.747988 5.348179 12.569034 5.340841 32 H 2.099620 2.152030 6.400557 9.769119 1.080735 33 H 3.229964 2.150778 6.133725 12.302797 3.150000 34 H 3.214236 4.975284 1.978811 8.181433 4.336953 35 H 5.108547 6.101513 3.321216 10.943658 6.142898 36 H 6.973742 8.972756 3.350893 7.706277 8.279870 37 H 6.978711 9.172716 4.068943 5.637101 8.202035 38 H 8.164178 10.401719 5.836392 3.487564 9.233998 39 H 6.664907 8.738102 4.893307 3.488212 7.544177 40 H 5.159477 7.245756 2.520732 5.647925 6.255902 41 H 4.110612 4.391347 4.985261 10.809136 4.449004 42 H 7.004080 6.004897 8.298798 14.987978 6.940475 43 H 6.626215 5.929048 7.431467 14.701845 6.849616 44 H 3.264195 3.971170 4.035050 10.905884 4.128818 45 H 2.521362 4.196575 2.733525 9.136765 3.756064 46 H 5.583213 6.871279 2.968477 9.613192 6.584474 47 H 6.623727 7.853546 3.464632 10.531492 7.699703 48 H 6.029654 6.830777 4.169505 11.308958 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956856 2.518806 1.506662 2.483360 17 C 7.216274 4.762578 4.810665 3.914175 4.677923 18 C 6.680773 4.355661 4.268651 3.669757 4.344338 19 C 10.414373 8.933218 8.936980 8.922581 9.255000 20 C 7.407977 5.334035 5.287199 4.936577 5.475534 21 C 8.397073 6.366939 6.524209 6.143358 6.765313 22 C 9.283938 7.446821 7.594082 7.342838 7.879663 23 C 9.285071 7.636623 7.628447 7.536992 7.918480 24 C 8.402410 6.804439 6.607893 6.600023 6.859526 25 C 7.418001 5.607311 5.350905 5.237110 5.548872 26 C 3.205106 2.506558 1.523983 2.531170 3.006517 27 C 3.592657 3.568735 2.536958 3.623769 3.675461 28 C 4.221040 4.698753 3.806972 4.768907 4.683880 29 C 4.521338 5.054382 4.348103 5.121335 5.137508 30 C 4.214363 4.367900 3.843128 4.414494 4.679952 31 C 3.558720 3.090520 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181552 6.618659 7.568242 33 H 1.081515 2.856902 3.537612 4.810536 5.839974 34 H 4.348331 2.645105 1.931030 2.509856 3.072165 35 H 4.877058 2.762447 2.165316 1.092984 2.159909 36 H 8.138807 5.719158 5.868626 4.950110 5.679091 37 H 8.632455 6.514124 6.807173 6.304163 7.042580 38 H 10.122827 8.306500 8.554170 8.274274 8.860751 39 H 8.657339 7.268965 6.957095 7.080298 7.202217 40 H 6.864680 5.126884 4.639010 4.612793 4.771711 41 H 3.905889 3.820641 2.739645 3.875090 3.819100 42 H 5.344979 6.099399 5.431038 6.173129 6.106600 43 H 4.867582 5.044417 4.688193 5.085132 5.397146 44 H 2.736171 1.091211 2.188949 2.810631 4.234437 45 H 3.312052 1.091443 2.178594 2.765428 4.188950 46 H 6.001212 4.198180 2.769847 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788065 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438171 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722157 1.400442 26 C 3.861024 6.236341 5.758852 10.319748 6.777577 27 C 4.886777 7.252655 6.585550 10.596697 7.417951 28 C 6.136827 8.537855 7.935594 11.944005 8.799311 29 C 6.574816 8.974329 8.560678 12.968170 9.573897 30 C 5.854475 8.179293 7.946963 12.750436 9.092524 31 C 4.506563 6.813925 6.585653 11.490632 7.752123 32 H 6.802508 8.040151 7.144450 9.017847 7.252902 33 H 5.688172 7.593810 7.199248 11.311171 8.077973 34 H 2.489650 4.245332 3.229473 7.127372 3.830097 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734923 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879599 4.636445 2.673579 3.405806 40 H 3.776261 4.027368 2.685753 4.597609 2.150682 41 H 4.924990 7.180647 6.337445 9.864254 6.984473 42 H 7.639958 10.041074 9.638794 13.993271 10.647318 43 H 6.488256 8.719929 8.630994 13.624761 9.850624 44 H 3.343061 5.069816 4.941496 9.816837 6.063087 45 H 2.571587 3.923299 3.505733 8.053016 4.429406 46 H 2.756875 4.791214 4.174164 8.554009 5.068692 47 H 2.695098 4.494738 4.395887 9.426997 5.581282 48 H 3.437675 5.711748 5.399205 10.229405 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086715 9.048653 7.955546 6.740571 27 C 8.739248 9.657345 9.422900 8.216267 7.123863 28 C 10.121155 11.043238 10.791144 9.566175 8.494238 29 C 10.854868 11.876024 11.752671 10.586013 9.433944 30 C 10.305438 11.423973 11.461909 10.391402 9.153704 31 C 8.942463 10.082142 10.175732 9.154173 7.887184 32 H 8.052821 8.508254 8.217740 7.430213 6.913394 33 H 9.089798 10.064355 10.129057 9.234497 8.167952 34 H 5.155283 6.041796 5.873074 4.756892 3.574043 35 H 6.798175 8.069726 8.394616 7.545772 6.169704 36 H 2.924862 4.245391 5.261167 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327021 9.130454 8.762335 7.500624 6.509471 42 H 11.934172 12.945733 12.796267 11.610240 10.478394 43 H 11.013356 12.183944 12.307590 11.286221 10.016506 44 H 7.009640 8.170404 8.489815 7.732947 6.498106 45 H 5.364693 6.456041 6.741603 6.029161 4.846661 46 H 6.425489 7.411164 7.280470 6.125386 4.893982 47 H 6.780648 7.934308 8.076001 7.110810 5.798552 48 H 7.825733 8.926586 8.916018 7.805445 6.523608 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463809 6.245562 7.015988 7.070932 33 H 3.044606 3.538531 3.906560 3.883824 3.429590 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969706 5.021673 4.065929 36 H 7.287392 8.326642 9.605394 10.008485 9.166972 37 H 8.326579 9.166321 10.530276 11.147892 10.474746 38 H 10.060632 10.676271 12.062394 12.863781 12.365117 39 H 8.192201 8.270703 9.572495 10.686765 10.632432 40 H 5.931115 6.198604 7.549454 8.541108 8.353950 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347505 3.694312 4.800461 5.516763 5.290113 47 H 4.007645 4.731058 5.656812 5.990286 5.435597 48 H 2.667872 3.178209 3.938816 4.281181 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434431 4.965695 4.924718 0.000000 35 H 2.796607 7.125241 4.720580 3.515377 0.000000 36 H 7.805704 8.861298 8.518307 5.286006 5.201889 37 H 9.093216 8.517791 9.254912 5.684299 6.805403 38 H 11.009683 9.276747 10.904660 7.065827 8.938825 39 H 9.467853 7.465620 9.520364 5.037438 8.088553 40 H 7.143710 6.519395 7.581011 2.783305 5.628340 41 H 3.371838 5.125045 4.127357 3.185702 4.516308 42 H 3.388287 7.774446 4.645837 6.937067 6.028440 43 H 2.134542 7.864237 3.942675 6.556791 4.534059 44 H 2.799574 5.165051 2.694559 3.631027 2.580167 45 H 4.099090 4.604305 3.798733 2.525948 3.094543 46 H 4.288565 7.319559 6.176967 2.624373 3.062927 47 H 4.442127 8.545726 6.759401 3.894347 2.514834 48 H 3.111807 7.776613 5.647056 3.725729 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304746 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866775 10.172364 7.450333 5.536686 42 H 11.070695 12.230977 13.937829 11.671993 9.566234 43 H 9.655714 11.096952 13.091866 11.581510 9.261064 44 H 5.955870 7.009081 8.973000 8.261368 6.070422 45 H 4.829053 5.474473 7.277485 6.600945 4.538222 46 H 5.804399 6.861107 8.438385 6.353530 4.009350 47 H 5.388494 6.968943 8.867609 7.527584 5.133074 48 H 6.710694 8.105498 9.918298 8.070975 5.680777 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522800 6.479788 6.126907 4.755448 4.377550 47 H 4.896045 6.910788 6.020249 4.915510 4.848514 48 H 3.518275 5.183746 4.622190 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937465476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 451. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 3495 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 451. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2941 2765. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000082 -0.000002915 -0.000001215 2 9 -0.000000942 -0.000001312 -0.000000263 3 9 0.000001009 0.000002926 0.000000951 4 8 0.000000471 0.000000878 0.000000251 5 7 -0.000001834 0.000000415 0.000000757 6 7 -0.000002268 0.000001712 0.000001336 7 7 -0.000002788 0.000002040 0.000001610 8 7 0.000000477 -0.000001017 -0.000000529 9 7 0.000001237 0.000001247 0.000000093 10 6 -0.000002596 0.000002196 0.000001594 11 6 -0.000002668 0.000001485 0.000001522 12 6 -0.000001321 -0.000000265 0.000000198 13 6 -0.000000210 -0.000000114 0.000000101 14 6 0.000000528 -0.000001118 -0.000000673 15 6 0.000001855 -0.000000863 -0.000000888 16 6 0.000000729 -0.000001536 -0.000000588 17 6 0.000000167 -0.000002589 -0.000001058 18 6 0.000000577 -0.000001445 -0.000001073 19 6 0.000001324 0.000000661 0.000000202 20 6 0.000000611 -0.000000950 -0.000000498 21 6 0.000000199 -0.000001404 -0.000000702 22 6 0.000000230 -0.000000780 -0.000000419 23 6 0.000000926 0.000000222 -0.000000291 24 6 0.000001370 0.000000692 -0.000000246 25 6 0.000001171 0.000000155 -0.000000279 26 6 -0.000000073 0.000000350 0.000000173 27 6 0.000000582 0.000001470 0.000000437 28 6 0.000000572 0.000001872 0.000000543 29 6 0.000000072 0.000001194 0.000000501 30 6 -0.000000408 0.000000086 0.000000163 31 6 -0.000000610 -0.000000225 -0.000000025 32 1 -0.000002814 0.000002947 0.000002013 33 1 -0.000002605 0.000000848 0.000001046 34 1 0.000000436 0.000000544 0.000000096 35 1 0.000000124 -0.000001736 -0.000000774 36 1 0.000000005 -0.000003292 -0.000001375 37 1 -0.000000243 -0.000002271 -0.000000853 38 1 0.000000067 -0.000001284 -0.000000506 39 1 0.000001841 0.000001522 0.000000141 40 1 0.000001526 0.000000529 -0.000000168 41 1 0.000000876 0.000002036 0.000000615 42 1 0.000000130 0.000001515 0.000000598 43 1 -0.000000806 -0.000000467 0.000000047 44 1 -0.000001899 -0.000000905 0.000000134 45 1 -0.000001494 -0.000000599 0.000000172 46 1 0.000002285 -0.000000201 -0.000000713 47 1 0.000002303 -0.000001634 -0.000001328 48 1 0.000001961 -0.000000620 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000091 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -3.18D-11 DEPred=-5.70D-12 R= 5.59D+00 Trust test= 5.59D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.74841417D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33008 0.66992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 -0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 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-0.00019 D98 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.092047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947341 6.664801 2 9 0 -2.011673 10.803075 2.889777 3 9 0 2.350246 9.529773 -0.057540 4 8 0 1.107029 8.410674 4.442002 5 7 0 1.134234 11.170536 5.057576 6 7 0 2.182608 10.901216 5.861192 7 7 0 2.702067 12.555208 4.412914 8 7 0 -0.483035 7.355946 6.490641 9 7 0 3.712660 4.225180 12.039515 10 6 0 3.095539 11.755687 5.439666 11 6 0 1.462552 12.152705 4.199087 12 6 0 -0.086740 10.392887 5.137869 13 6 0 -0.045010 9.172784 4.182603 14 6 0 -1.330229 8.307881 4.366042 15 6 0 -1.303510 7.079299 3.446890 16 6 0 -1.463215 7.860765 5.798672 17 6 0 -2.194716 7.255871 8.035742 18 6 0 -0.875994 7.013145 7.769634 19 6 0 2.938080 4.698455 11.320610 20 6 0 0.107486 6.424506 8.696823 21 6 0 -0.142981 6.372148 10.074300 22 6 0 0.779611 5.803994 10.938437 23 6 0 1.975778 5.285904 10.427743 24 6 0 2.242414 5.340324 9.055406 25 6 0 1.310190 5.907567 8.199317 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175186 9.353311 1.965694 28 6 0 1.265678 9.842702 0.671713 29 6 0 0.286419 10.641209 0.103401 30 6 0 -0.830066 10.957716 0.870905 31 6 0 -0.920387 10.467525 2.162845 32 1 0 4.075889 11.808396 5.891466 33 1 0 0.775085 12.536833 3.457797 34 1 0 0.974039 7.975486 5.303715 35 1 0 -2.195512 8.928140 4.118698 36 1 0 -2.751237 7.051330 8.938284 37 1 0 -1.057072 6.792741 10.479322 38 1 0 0.584417 5.766591 12.004076 39 1 0 3.171415 4.937556 8.667988 40 1 0 1.505834 5.947217 7.134052 41 1 0 1.965555 8.736551 2.373463 42 1 0 0.399755 11.002897 -0.911418 43 1 0 -1.629385 11.578510 0.483766 44 1 0 -0.934962 11.038163 4.903606 45 1 0 -0.171369 10.052831 6.171527 46 1 0 -0.415546 6.478921 3.655485 47 1 0 -2.191345 6.465066 3.611115 48 1 0 -1.283052 7.385936 2.398718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455278 3.838113 5.507739 2.827810 0.000000 6 N 5.987417 5.141103 6.077857 3.061662 1.348118 7 N 7.641807 5.254452 5.409435 4.440964 2.188837 8 N 2.555513 5.213986 7.458665 2.799585 4.384100 9 N 9.343841 12.639398 13.279067 9.057034 10.180065 10 C 7.260247 5.787315 5.977410 4.017290 2.082093 11 C 6.584144 3.950447 5.078055 3.766723 1.345158 12 C 4.072528 2.987899 5.803115 2.416296 1.449815 13 C 4.022200 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723249 3.831238 5.624570 2.928055 5.027438 16 C 1.734138 4.173688 7.184935 2.957889 4.272066 17 C 1.716966 6.252769 9.556596 5.014983 5.939359 18 C 2.539539 6.282225 8.832140 4.118083 5.355388 19 C 8.188734 11.525858 12.375359 8.027987 9.185168 20 C 3.984525 7.575255 9.555706 4.800776 6.068207 21 C 4.696681 8.645375 10.901420 6.118897 7.058564 22 C 6.071701 9.877399 11.715794 7.007542 7.969320 23 C 6.755381 10.156765 11.317765 6.807937 8.010979 24 C 6.293534 9.271132 10.030399 5.656823 7.155563 25 C 4.977565 7.949339 9.076221 4.519318 6.131912 26 C 5.240800 2.369273 3.620454 2.355725 2.961842 27 C 6.417439 3.621024 2.346354 2.650530 3.586603 28 C 7.575738 4.072242 1.343883 4.036205 4.584344 29 C 7.801799 3.615427 2.349590 4.946932 5.053990 30 C 6.868864 2.344345 3.607688 4.795048 4.629468 31 C 5.549008 1.353487 4.062822 3.679078 3.618724 32 H 8.065526 6.861430 6.600048 4.739155 3.123391 33 H 6.732170 3.330854 4.886833 4.254884 2.134255 34 H 4.165833 4.768316 5.749157 0.974487 3.208518 35 H 2.834387 2.249317 6.202164 3.358433 4.122747 36 H 2.452842 7.155906 10.634503 6.078699 6.864739 37 H 4.417747 8.636853 11.407305 6.614399 7.304946 38 H 6.771128 10.732022 12.757832 8.028030 8.818094 39 H 7.120635 9.729154 9.894322 5.846640 7.485668 40 H 4.918514 7.346161 8.078783 3.670804 5.633197 41 H 6.582535 4.511701 2.585917 2.263209 3.717504 42 H 8.834257 4.505995 2.589134 5.989905 6.016348 43 H 7.291728 2.556625 4.508636 5.761144 5.359456 44 H 4.094900 2.295666 6.138469 3.359539 2.079135 45 H 3.531289 3.836596 6.740430 2.705964 2.048109 46 H 4.207388 4.672498 5.544714 2.582346 5.136042 47 H 3.481048 4.401242 6.593748 3.918550 5.940806 48 H 4.619209 3.528295 4.881608 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480045 6.441596 0.000000 9 N 9.224000 11.339123 7.628601 0.000000 10 C 1.319563 1.359513 5.767882 10.032316 0.000000 11 C 2.201658 1.320655 5.660868 11.374574 2.088853 12 C 2.435474 3.602588 3.348141 10.005436 3.474939 13 C 3.281375 4.363516 2.969816 10.016483 4.256130 14 C 4.615288 5.856740 2.477466 10.048949 5.712045 15 C 5.708671 6.852988 3.164511 10.350901 6.722455 16 C 4.747660 6.427107 1.301697 8.885678 6.006791 17 C 6.097391 8.073806 2.308074 7.753217 7.414496 18 C 5.302292 7.401660 1.381215 6.860056 6.610108 19 C 8.297604 10.464251 6.488058 1.157923 9.187754 20 C 5.691034 7.916391 2.466482 5.385899 6.925245 21 C 6.608412 8.853013 3.731771 4.830890 7.807069 22 C 7.329972 9.584215 4.877061 3.508247 8.427493 23 C 7.240711 9.463004 5.082481 2.596094 8.245778 24 C 6.413275 8.591773 4.250744 3.508572 7.413385 25 C 5.582515 7.775944 2.869327 4.832122 6.708476 26 C 3.968309 4.256370 4.434244 11.372210 4.565968 27 C 4.311127 4.309571 5.216734 11.585265 4.639790 28 C 5.375118 4.839161 6.565202 12.913992 5.453556 29 C 6.067560 5.298174 7.223700 13.977673 6.132612 30 C 5.829439 5.251073 6.683906 13.809462 6.076241 31 C 4.847106 4.747990 5.348179 12.569034 5.340841 32 H 2.099620 2.152030 6.400555 9.769114 1.080735 33 H 3.229964 2.150778 6.133726 12.302796 3.150000 34 H 3.214236 4.975285 1.978810 8.181432 4.336953 35 H 5.108547 6.101514 3.321217 10.943658 6.142898 36 H 6.973732 8.972746 3.350893 7.706278 8.279860 37 H 6.978698 9.172702 4.068943 5.637101 8.202020 38 H 8.164166 10.401707 5.836392 3.487564 9.233985 39 H 6.664914 8.738110 4.893307 3.488211 7.544184 40 H 5.159487 7.245766 2.520733 5.647925 6.255911 41 H 4.110613 4.391350 4.985259 10.809134 4.449005 42 H 7.004081 6.004900 8.298797 14.987976 6.940477 43 H 6.626216 5.929049 7.431468 14.701845 6.849617 44 H 3.264195 3.971170 4.035051 10.905884 4.128819 45 H 2.521363 4.196576 2.733525 9.136765 3.756065 46 H 5.583211 6.871279 2.968474 9.613188 6.584472 47 H 6.623726 7.853547 3.464629 10.531490 7.699702 48 H 6.029653 6.830779 4.169503 11.308955 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956854 2.518806 1.506662 2.483360 17 C 7.216267 4.762572 4.810663 3.914175 4.677925 18 C 6.680770 4.355659 4.268650 3.669757 4.344337 19 C 10.414371 8.933218 8.936979 8.922581 9.254997 20 C 7.407975 5.334034 5.287199 4.936577 5.475532 21 C 8.397065 6.366935 6.524206 6.143358 6.765313 22 C 9.283931 7.446817 7.594079 7.342837 7.879662 23 C 9.285069 7.636623 7.628446 7.536992 7.918478 24 C 8.402413 6.804443 6.607894 6.600023 6.859523 25 C 7.418005 5.607314 5.350907 5.237110 5.548869 26 C 3.205110 2.506558 1.523983 2.531170 3.006518 27 C 3.592663 3.568736 2.536958 3.623769 3.675461 28 C 4.221046 4.698754 3.806972 4.768907 4.683881 29 C 4.521343 5.054382 4.348103 5.121335 5.137509 30 C 4.214367 4.367900 3.843128 4.414495 4.679954 31 C 3.558723 3.090520 2.553833 3.112252 3.643575 32 H 3.132448 4.460835 5.181551 6.618658 7.568239 33 H 1.081515 2.856902 3.537616 4.810539 5.839980 34 H 4.348333 2.645105 1.931030 2.509854 3.072163 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138798 5.719152 5.868623 4.950110 5.679093 37 H 8.632443 6.514116 6.807169 6.304162 7.042581 38 H 10.122817 8.306495 8.554167 8.274273 8.860751 39 H 8.657347 7.268971 6.957099 7.080299 7.202213 40 H 6.864690 5.126892 4.639014 4.612794 4.771707 41 H 3.905896 3.820642 2.739645 3.875089 3.819099 42 H 5.344984 6.099399 5.431038 6.173130 6.106601 43 H 4.867585 5.044416 4.688194 5.085132 5.397148 44 H 2.736170 1.091211 2.188949 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001215 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438171 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487234 3.722157 1.400442 26 C 3.861024 6.236339 5.758851 10.319747 6.777576 27 C 4.886776 7.252653 6.585548 10.596695 7.417950 28 C 6.136827 8.537853 7.935593 11.944004 8.799310 29 C 6.574816 8.974328 8.560677 12.968169 9.573896 30 C 5.854475 8.179291 7.946963 12.750436 9.092523 31 C 4.506563 6.813924 6.585652 11.490632 7.752122 32 H 6.802505 8.040142 7.144445 9.017842 7.252897 33 H 5.688172 7.593804 7.199245 11.311170 8.077971 34 H 2.489649 4.245330 3.229471 7.127371 3.830096 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818102 2.734924 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879599 4.636445 2.673579 3.405806 40 H 3.776262 4.027368 2.685753 4.597609 2.150682 41 H 4.924989 7.180645 6.337443 9.864252 6.984472 42 H 7.639958 10.041073 9.638793 13.993270 10.647317 43 H 6.488257 8.719928 8.630993 13.624761 9.850623 44 H 3.343060 5.069811 4.941494 9.816838 6.063086 45 H 2.571584 3.923292 3.505730 8.053017 4.429404 46 H 2.756875 4.791216 4.174163 8.554006 5.068689 47 H 2.695099 4.494742 4.395887 9.426995 5.581281 48 H 3.437675 5.711749 5.399205 10.229402 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038292 9.086712 9.048652 7.955547 6.740573 27 C 8.739245 9.657342 9.422899 8.216268 7.123864 28 C 10.121152 11.043235 10.791143 9.566176 8.494239 29 C 10.854865 11.876021 11.752670 10.586013 9.433945 30 C 10.305436 11.423971 11.461909 10.391404 9.153705 31 C 8.942461 10.082140 10.175732 9.154174 7.887186 32 H 8.052810 8.508243 8.217735 7.430215 6.913396 33 H 9.089791 10.064348 10.129056 9.234501 8.167957 34 H 5.155280 6.041794 5.873074 4.756894 3.574045 35 H 6.798174 8.069726 8.394616 7.545773 6.169705 36 H 2.924863 4.245391 5.261167 5.279943 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130450 8.762333 7.500624 6.509472 42 H 11.934169 12.945730 12.796266 11.610241 10.478395 43 H 11.013354 12.183942 12.307590 11.286222 10.016508 44 H 7.009637 8.170402 8.489816 7.732950 6.498110 45 H 5.364688 6.456037 6.741603 6.029165 4.846666 46 H 6.425487 7.411162 7.280467 6.125382 4.893978 47 H 6.780649 7.934308 8.075999 7.110806 5.798548 48 H 7.825733 8.926585 8.916016 7.805442 6.523605 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463809 6.245562 7.015989 7.070932 33 H 3.044613 3.538541 3.906570 3.883833 3.429597 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065929 36 H 7.287390 8.326640 9.605392 10.008483 9.166971 37 H 8.326575 9.166316 10.530271 11.147888 10.474742 38 H 10.060628 10.676267 12.062389 12.863777 12.365113 39 H 8.192203 8.270705 9.572497 10.686767 10.632435 40 H 5.931119 6.198607 7.549457 8.541111 8.353953 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347505 3.694312 4.800462 5.516765 5.290115 47 H 4.007646 4.731057 5.656812 5.990287 5.435599 48 H 2.667872 3.178209 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972131 4.165174 0.000000 34 H 4.434431 4.965694 4.924721 0.000000 35 H 2.796608 7.125240 4.720583 3.515376 0.000000 36 H 7.805702 8.861288 8.518299 5.286004 5.201889 37 H 9.093213 8.517775 9.254901 5.684294 6.805403 38 H 11.009680 9.276733 10.904651 7.065823 8.938824 39 H 9.467856 7.465627 9.520372 5.037441 8.088553 40 H 7.143714 6.519403 7.581021 2.783310 5.628341 41 H 3.371839 5.125045 4.127366 3.185702 4.516307 42 H 3.388287 7.774447 4.645845 6.937067 6.028440 43 H 2.134542 7.864237 3.942680 6.556791 4.534059 44 H 2.799574 5.165052 2.694557 3.631028 2.580167 45 H 4.099089 4.604306 3.798732 2.525949 3.094542 46 H 4.288567 7.319556 6.176972 2.624370 3.062927 47 H 4.442128 8.545724 6.759406 3.894345 2.514834 48 H 3.111809 7.776611 5.647063 3.725726 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866770 10.172360 7.450335 5.536690 42 H 11.070693 12.230973 13.937825 11.671995 9.566237 43 H 9.655713 11.096949 13.091863 11.581513 9.261068 44 H 5.955864 7.009074 8.972996 8.261374 6.070429 45 H 4.829045 5.474464 7.277479 6.600951 4.538230 46 H 5.804401 6.861107 8.438383 6.353525 4.009344 47 H 5.388498 6.968946 8.867611 7.527579 5.133068 48 H 6.710696 8.105498 9.918297 8.070971 5.680773 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479789 6.126909 4.755448 4.377548 47 H 4.896043 6.910789 6.020251 4.915511 4.848513 48 H 3.518273 5.183748 4.622193 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938349187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2122 324. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000100 -0.000002997 -0.000001263 2 9 -0.000000975 -0.000001326 -0.000000263 3 9 0.000001045 0.000002908 0.000000901 4 8 0.000000405 0.000000841 0.000000248 5 7 -0.000002022 0.000000783 0.000000882 6 7 -0.000002057 0.000001367 0.000001163 7 7 -0.000002942 0.000002149 0.000001707 8 7 0.000000591 -0.000000852 -0.000000558 9 7 0.000001304 0.000001215 0.000000177 10 6 -0.000002636 0.000002295 0.000001704 11 6 -0.000002509 0.000001209 0.000001179 12 6 -0.000001469 -0.000000273 0.000000313 13 6 -0.000000068 0.000000012 -0.000000011 14 6 0.000000545 -0.000001126 -0.000000600 15 6 0.000001868 -0.000000861 -0.000000882 16 6 0.000000412 -0.000001507 -0.000000817 17 6 0.000000152 -0.000002668 -0.000001144 18 6 0.000000424 -0.000001526 -0.000000684 19 6 0.000000966 0.000000888 -0.000000168 20 6 0.000000629 -0.000000929 -0.000000577 21 6 0.000000209 -0.000001485 -0.000000609 22 6 0.000000499 -0.000000981 -0.000000522 23 6 0.000001001 0.000000167 -0.000000144 24 6 0.000001380 0.000000735 0.000000076 25 6 0.000001237 0.000000172 -0.000000256 26 6 -0.000000012 0.000000409 0.000000154 27 6 0.000000481 0.000001499 0.000000483 28 6 0.000000528 0.000001857 0.000000639 29 6 0.000000092 0.000001192 0.000000462 30 6 -0.000000435 0.000000106 0.000000173 31 6 -0.000000456 -0.000000286 0.000000048 32 1 -0.000002825 0.000002949 0.000002015 33 1 -0.000002575 0.000000795 0.000001078 34 1 0.000000514 0.000000567 0.000000085 35 1 0.000000125 -0.000001749 -0.000000754 36 1 0.000000027 -0.000003325 -0.000001382 37 1 -0.000000307 -0.000002293 -0.000000872 38 1 0.000000026 -0.000001310 -0.000000586 39 1 0.000001820 0.000001598 0.000000127 40 1 0.000001535 0.000000586 -0.000000220 41 1 0.000000860 0.000002044 0.000000592 42 1 0.000000125 0.000001519 0.000000589 43 1 -0.000000814 -0.000000451 0.000000033 44 1 -0.000001843 -0.000000909 0.000000154 45 1 -0.000001468 -0.000000567 0.000000179 46 1 0.000002264 -0.000000195 -0.000000728 47 1 0.000002293 -0.000001635 -0.000001324 48 1 0.000001957 -0.000000610 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001256 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 0.000000042 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 6.78D-11 DEPred=-1.09D-11 R=-6.20D+00 Trust test=-6.20D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-3.22168944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 0.00000 0.00000 -0.00001 -0.00001 1.23655 D6 -0.88328 -0.00000 0.00000 -0.00001 -0.00001 -0.88329 D7 -2.98145 0.00000 0.00000 -0.00001 -0.00001 -2.98146 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08470 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.182702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963082 7.947305 6.664790 2 9 0 -2.011666 10.803090 2.889789 3 9 0 2.350230 9.529764 -0.057550 4 8 0 1.107023 8.410661 4.441994 5 7 0 1.134252 11.170522 5.057574 6 7 0 2.182628 10.901193 5.861185 7 7 0 2.702091 12.555187 4.412909 8 7 0 -0.483037 7.355956 6.490644 9 7 0 3.712669 4.225221 12.039529 10 6 0 3.095562 11.755660 5.439658 11 6 0 1.462573 12.152691 4.199086 12 6 0 -0.086727 10.392882 5.137872 13 6 0 -0.045010 9.172781 4.182602 14 6 0 -1.330235 8.307888 4.366043 15 6 0 -1.303532 7.079309 3.446885 16 6 0 -1.463220 7.860764 5.798672 17 6 0 -2.194729 7.255837 8.035730 18 6 0 -0.875999 7.013136 7.769632 19 6 0 2.938087 4.698487 11.320621 20 6 0 0.107484 6.424508 8.696823 21 6 0 -0.143002 6.372117 10.074296 22 6 0 0.779593 5.803973 10.938436 23 6 0 1.975782 5.285927 10.427750 24 6 0 2.242437 5.340380 9.055419 25 6 0 1.310210 5.907612 8.199326 26 6 0 0.060975 9.664508 2.744028 27 6 0 1.175178 9.353305 1.965688 28 6 0 1.265669 9.842699 0.671709 29 6 0 0.286413 10.641215 0.103403 30 6 0 -0.830066 10.957727 0.870912 31 6 0 -0.920386 10.467534 2.162851 32 1 0 4.075914 11.808362 5.891455 33 1 0 0.775106 12.536825 3.457800 34 1 0 0.974036 7.975480 5.303712 35 1 0 -2.195514 8.928155 4.118707 36 1 0 -2.751253 7.051280 8.938266 37 1 0 -1.057111 6.792675 10.479312 38 1 0 0.584384 5.766544 12.004071 39 1 0 3.171455 4.937646 8.668006 40 1 0 1.505869 5.947287 7.134065 41 1 0 1.965544 8.736537 2.373453 42 1 0 0.399747 11.002904 -0.911416 43 1 0 -1.629383 11.578529 0.483778 44 1 0 -0.934946 11.038164 4.903614 45 1 0 -0.171353 10.052824 6.171529 46 1 0 -0.415570 6.478924 3.655471 47 1 0 -2.191370 6.465083 3.611112 48 1 0 -1.283078 7.385952 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828181 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660609 4.226025 4.800401 0.000000 5 N 5.455311 3.838112 5.507738 2.827811 0.000000 6 N 5.987451 5.141101 6.077855 3.061663 1.348118 7 N 7.641841 5.254451 5.409435 4.440966 2.188837 8 N 2.555512 5.213981 7.458665 2.799582 4.384089 9 N 9.343842 12.639387 13.279071 9.057032 10.180036 10 C 7.260281 5.787314 5.977410 4.017293 2.082093 11 C 6.584177 3.950445 5.078054 3.766724 1.345158 12 C 4.072559 2.987899 5.803115 2.416296 1.449815 13 C 4.022212 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978206 5.882770 2.440606 3.840129 15 C 3.723229 3.831234 5.624568 2.928056 5.027438 16 C 1.734138 4.173689 7.184935 2.957889 4.272071 17 C 1.716966 6.252778 9.556598 5.014990 5.939385 18 C 2.539539 6.282225 8.832143 4.118085 5.355393 19 C 8.188735 11.525848 12.375362 8.027985 9.185141 20 C 3.984525 7.575251 9.555709 4.800776 6.068199 21 C 4.696680 8.645379 10.901433 6.118909 7.058582 22 C 6.071700 9.877399 11.715806 7.007552 7.969327 23 C 6.755382 10.156756 11.317768 6.807935 8.010957 24 C 6.293535 9.271116 10.030391 5.656808 7.155515 25 C 4.977567 7.949324 9.076212 4.519301 6.131867 26 C 5.240809 2.369273 3.620454 2.355725 2.961840 27 C 6.417444 3.621024 2.346354 2.650531 3.586601 28 C 7.575742 4.072242 1.343883 4.036205 4.584342 29 C 7.801805 3.615427 2.349590 4.946933 5.053989 30 C 6.868873 2.344345 3.607688 4.795048 4.629467 31 C 5.549019 1.353487 4.062822 3.679077 3.618722 32 H 8.065561 6.861429 6.600049 4.739158 3.123391 33 H 6.732200 3.330851 4.886831 4.254884 2.134255 34 H 4.165841 4.768314 5.749159 0.974487 3.208512 35 H 2.834389 2.249316 6.202165 3.358433 4.122745 36 H 2.452841 7.155917 10.634506 6.078707 6.864771 37 H 4.417746 8.636867 11.407326 6.614421 7.304989 38 H 6.771127 10.732028 12.757850 8.028045 8.818116 39 H 7.120637 9.729131 9.894306 5.846614 7.485598 40 H 4.918517 7.346139 8.078763 3.670767 5.633125 41 H 6.582538 4.511701 2.585917 2.263209 3.717504 42 H 8.834262 4.505995 2.589134 5.989905 6.016347 43 H 7.291738 2.556625 4.508636 5.761144 5.359455 44 H 4.094934 2.295665 6.138469 3.359540 2.079135 45 H 3.531327 3.836596 6.740430 2.705963 2.048109 46 H 4.207369 4.672494 5.544709 2.582347 5.136043 47 H 3.481015 4.401239 6.593746 3.918551 5.940806 48 H 4.619191 3.528289 4.881607 3.307204 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480033 6.441586 0.000000 9 N 9.223967 11.339088 7.628602 0.000000 10 C 1.319563 1.359513 5.767871 10.032279 0.000000 11 C 2.201658 1.320655 5.660857 11.374544 2.088853 12 C 2.435474 3.602588 3.348130 10.005414 3.474940 13 C 3.281375 4.363516 2.969811 10.016476 4.256131 14 C 4.615288 5.856740 2.477468 10.048951 5.712045 15 C 5.708673 6.852988 3.164524 10.350923 6.722457 16 C 4.747665 6.427111 1.301697 8.885678 6.006796 17 C 6.097419 8.073833 2.308074 7.753217 7.414524 18 C 5.302297 7.401665 1.381215 6.860056 6.610114 19 C 8.297574 10.464220 6.488059 1.157923 9.187721 20 C 5.691026 7.916383 2.466482 5.385899 6.925238 21 C 6.608434 8.853034 3.731773 4.830890 7.807093 22 C 7.329982 9.584226 4.877062 3.508247 8.427505 23 C 7.240685 9.462979 5.082481 2.596094 8.245752 24 C 6.413217 8.591717 4.250744 3.508572 7.413323 25 C 5.582461 7.775894 2.869325 4.832122 6.708421 26 C 3.968308 4.256370 4.434241 11.372205 4.565968 27 C 4.311126 4.309571 5.216733 11.585265 4.639790 28 C 5.375117 4.839161 6.565201 12.913992 5.453556 29 C 6.067558 5.298172 7.223699 13.977671 6.132611 30 C 5.829437 5.251072 6.683904 13.809456 6.076240 31 C 4.847105 4.747989 5.348176 12.569027 5.340840 32 H 2.099620 2.152030 6.400546 9.769073 1.080735 33 H 3.229964 2.150778 6.133716 12.302768 3.150000 34 H 3.214229 4.975280 1.978808 8.181429 4.336948 35 H 5.108546 6.101513 3.321215 10.943657 6.142897 36 H 6.973769 8.972782 3.350893 7.706278 8.279897 37 H 6.978749 9.172753 4.068946 5.637100 8.202075 38 H 8.164194 10.401735 5.836394 3.487564 9.234015 39 H 6.664828 8.738025 4.893306 3.488212 7.544091 40 H 5.159400 7.245686 2.520731 5.647925 6.255824 41 H 4.110612 4.391351 4.985260 10.809137 4.449006 42 H 7.004079 6.004899 8.298796 14.987975 6.940476 43 H 6.626214 5.929047 7.431465 14.701837 6.849615 44 H 3.264195 3.971170 4.035040 10.905861 4.128818 45 H 2.521363 4.196575 2.733511 9.136739 3.756064 46 H 5.583213 6.871280 2.968491 9.613218 6.584475 47 H 6.623727 7.853548 3.464644 10.531517 7.699704 48 H 6.029654 6.830778 4.169514 11.308978 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435032 2.956858 2.518807 1.506662 2.483359 17 C 7.216292 4.762594 4.810672 3.914174 4.677915 18 C 6.680774 4.355662 4.268652 3.669758 4.344341 19 C 10.414344 8.933198 8.936973 8.922584 9.255018 20 C 7.407968 5.334027 5.287197 4.936579 5.475544 21 C 8.397083 6.366946 6.524215 6.143361 6.765318 22 C 9.283939 7.446821 7.594085 7.342841 7.879672 23 C 9.285047 7.636606 7.628441 7.536995 7.918497 24 C 8.402365 6.804407 6.607878 6.600025 6.859549 25 C 7.417961 5.607279 5.350890 5.237111 5.548893 26 C 3.205109 2.506558 1.523983 2.531169 3.006516 27 C 3.592662 3.568736 2.536958 3.623768 3.675459 28 C 4.221045 4.698754 3.806972 4.768906 4.683878 29 C 4.521341 5.054382 4.348103 5.121334 5.137505 30 C 4.214365 4.367899 3.843128 4.414494 4.679950 31 C 3.558721 3.090519 2.553833 3.112251 3.643571 32 H 3.132447 4.460835 5.181552 6.618659 7.568242 33 H 1.081515 2.856902 3.537615 4.810538 5.839976 34 H 4.348328 2.645100 1.931029 2.509857 3.072172 35 H 4.877058 2.762445 2.165316 1.092984 2.159909 36 H 8.138830 5.719178 5.868634 4.950109 5.679080 37 H 8.632486 6.514148 6.807188 6.304167 7.042578 38 H 10.122840 8.306509 8.554178 8.274277 8.860757 39 H 8.657275 7.268921 6.957074 7.080299 7.202245 40 H 6.864620 5.126837 4.638984 4.612794 4.771740 41 H 3.905895 3.820642 2.739645 3.875089 3.819099 42 H 5.344982 6.099399 5.431038 6.173129 6.106598 43 H 4.867583 5.044416 4.688193 5.085132 5.397144 44 H 2.736170 1.091211 2.188950 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765428 4.188950 46 H 6.001214 4.198180 2.769846 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169656 1.092018 48 H 5.788068 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721219 1.401042 22 C 5.973087 4.402295 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539911 4.939350 3.765104 2.455015 2.421146 25 C 4.155701 3.758865 2.487234 3.722156 1.400441 26 C 3.861025 6.236346 5.758853 10.319743 6.777576 27 C 4.886777 7.252658 6.585551 10.596695 7.417951 28 C 6.136827 8.537857 7.935595 11.944004 8.799311 29 C 6.574816 8.974333 8.560678 12.968167 9.573896 30 C 5.854475 8.179298 7.946964 12.750431 9.092522 31 C 4.506564 6.813931 6.585653 11.490625 7.752120 32 H 6.802510 8.040172 7.144451 9.017806 7.252890 33 H 5.688175 7.593826 7.199249 11.311144 8.077964 34 H 2.489651 4.245337 3.229474 7.127368 3.830096 35 H 2.120816 4.259074 4.328702 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734920 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636446 2.673579 3.405806 40 H 3.776262 4.027372 2.685754 4.597608 2.150682 41 H 4.924990 7.180649 6.337446 9.864254 6.984474 42 H 7.639958 10.041077 9.638794 13.993268 10.647318 43 H 6.488258 8.719935 8.630994 13.624754 9.850622 44 H 3.343064 5.069833 4.941496 9.816816 6.063078 45 H 2.571589 3.923319 3.505733 8.052993 4.429395 46 H 2.756875 4.791207 4.174170 8.554034 5.068706 47 H 2.695097 4.494724 4.395890 9.427021 5.581293 48 H 3.437674 5.711740 5.399209 10.229424 6.521058 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038301 9.086719 9.048649 7.955533 6.740559 27 C 8.739256 9.657352 9.422899 8.216257 7.123852 28 C 10.121163 11.043245 10.791143 9.566166 8.494228 29 C 10.854875 11.876029 11.752668 10.586003 9.433934 30 C 10.305443 11.423975 11.461905 10.391391 9.153693 31 C 8.942468 10.082144 10.175726 9.154160 7.887172 32 H 8.052837 8.508257 8.217706 7.430148 6.913338 33 H 9.089806 10.064354 10.129035 9.234458 8.167917 34 H 5.155291 6.041802 5.873071 4.756879 3.574028 35 H 6.798175 8.069726 8.394615 7.545771 6.169703 36 H 2.924859 4.245389 5.261169 5.279947 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327031 9.130463 8.762336 7.500615 6.509461 42 H 11.934179 12.945738 12.796265 11.610231 10.478385 43 H 11.013360 12.183946 12.307585 11.286209 10.016496 44 H 7.009645 8.170402 8.489797 7.732916 6.498077 45 H 5.364700 6.456039 6.741582 6.029124 4.846625 46 H 6.425498 7.411177 7.280493 6.125416 4.894010 47 H 6.780649 7.934315 8.076021 7.110842 5.798581 48 H 7.825739 8.926595 8.916035 7.805467 6.523628 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533728 5.463809 6.245563 7.015988 7.070931 33 H 3.044611 3.538538 3.906567 3.883830 3.429593 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742937 4.022165 4.969706 5.021673 4.065930 36 H 7.287398 8.326645 9.605397 10.008489 9.166978 37 H 8.326594 9.166337 10.530291 11.147906 10.474758 38 H 10.060640 10.676283 12.062405 12.863790 12.365123 39 H 8.192181 8.270685 9.572478 10.686748 10.632414 40 H 5.931094 6.198583 7.549435 8.541091 8.353932 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347502 3.694308 4.800456 5.516759 5.290109 47 H 4.007644 4.731056 5.656810 5.990284 5.435596 48 H 2.667870 3.178209 3.938815 4.281178 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972128 4.165173 0.000000 34 H 4.434431 4.965689 4.924716 0.000000 35 H 2.796608 7.125240 4.720581 3.515377 0.000000 36 H 7.805711 8.861326 8.518329 5.286011 5.201889 37 H 9.093229 8.517834 9.254940 5.684314 6.805404 38 H 11.009689 9.276768 10.904670 7.065837 8.938824 39 H 9.467834 7.465523 9.520308 5.037417 8.088550 40 H 7.143690 6.519310 7.580959 2.783272 5.628338 41 H 3.371838 5.125047 4.127364 3.185704 4.516308 42 H 3.388287 7.774446 4.645842 6.937068 6.028441 43 H 2.134542 7.864236 3.942677 6.556791 4.534060 44 H 2.799574 5.165051 2.694557 3.631023 2.580165 45 H 4.099089 4.604306 3.798732 2.525942 3.094541 46 H 4.288562 7.319560 6.176969 2.624382 3.062927 47 H 4.442126 8.545727 6.759403 3.894354 2.514835 48 H 3.111804 7.776614 5.647058 3.725736 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304738 0.000000 38 H 4.709160 2.464212 0.000000 39 H 6.294360 4.960114 4.302248 0.000000 40 H 4.753633 4.298165 4.959714 2.479220 0.000000 41 H 8.257423 8.866792 10.172378 7.450316 5.536664 42 H 11.070698 12.230991 13.937839 11.671977 9.566218 43 H 9.655721 11.096963 13.091871 11.581493 9.261048 44 H 5.955891 7.009102 8.973006 8.261326 6.070380 45 H 4.829078 5.474499 7.277492 6.600896 4.538170 46 H 5.804389 6.861109 8.438395 6.353566 4.009387 47 H 5.388475 6.968933 8.867611 7.527625 5.133116 48 H 6.710684 8.105497 9.918304 8.071003 5.680803 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522796 6.479783 6.126904 4.755448 4.377551 47 H 4.896043 6.910786 6.020248 4.915510 4.848515 48 H 3.518275 5.183744 4.622186 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722504 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938275847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2966 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3110 1504. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000236 -0.000002927 -0.000001267 2 9 -0.000001089 -0.000001293 -0.000000267 3 9 0.000001067 0.000002920 0.000000901 4 8 0.000000456 0.000000830 0.000000299 5 7 -0.000002129 0.000000684 0.000000691 6 7 -0.000001981 0.000001584 0.000001475 7 7 -0.000003049 0.000002160 0.000001735 8 7 0.000000780 -0.000001068 -0.000000579 9 7 0.000001293 0.000001206 0.000000145 10 6 -0.000002511 0.000002123 0.000001572 11 6 -0.000002527 0.000001338 0.000001199 12 6 -0.000001422 -0.000000379 0.000000208 13 6 -0.000000058 0.000000041 0.000000074 14 6 0.000000581 -0.000001108 -0.000000575 15 6 0.000001819 -0.000000923 -0.000000908 16 6 -0.000000011 -0.000001376 -0.000000931 17 6 0.000000237 -0.000002579 -0.000001171 18 6 0.000000346 -0.000001602 -0.000000466 19 6 0.000001303 0.000000698 0.000000150 20 6 0.000000597 -0.000000913 -0.000000576 21 6 0.000000221 -0.000001365 -0.000000712 22 6 0.000000203 -0.000000790 -0.000000394 23 6 0.000000863 0.000000227 -0.000000167 24 6 0.000001355 0.000000709 -0.000000408 25 6 0.000001194 0.000000088 -0.000000279 26 6 0.000000016 0.000000392 0.000000096 27 6 0.000000418 0.000001510 0.000000553 28 6 0.000000530 0.000001857 0.000000636 29 6 0.000000059 0.000001208 0.000000460 30 6 -0.000000459 0.000000112 0.000000159 31 6 -0.000000289 -0.000000362 0.000000012 32 1 -0.000002823 0.000002948 0.000002038 33 1 -0.000002560 0.000000818 0.000001111 34 1 0.000000521 0.000000597 -0.000000006 35 1 0.000000120 -0.000001806 -0.000000737 36 1 0.000000078 -0.000003303 -0.000001370 37 1 -0.000000246 -0.000002230 -0.000000852 38 1 0.000000068 -0.000001267 -0.000000524 39 1 0.000001874 0.000001499 0.000000128 40 1 0.000001529 0.000000531 -0.000000188 41 1 0.000000864 0.000002055 0.000000609 42 1 0.000000134 0.000001515 0.000000590 43 1 -0.000000836 -0.000000458 0.000000040 44 1 -0.000001826 -0.000000914 0.000000180 45 1 -0.000001516 -0.000000556 0.000000181 46 1 0.000002273 -0.000000186 -0.000000730 47 1 0.000002328 -0.000001613 -0.000001328 48 1 0.000001968 -0.000000633 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000110 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -6.32D-11 DEPred=-1.18D-11 R= 5.34D+00 Trust test= 5.34D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-2.94234629D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21592 0.78408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 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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=-5.282394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947335 6.664800 2 9 0 -2.011673 10.803076 2.889778 3 9 0 2.350242 9.529771 -0.057543 4 8 0 1.107028 8.410673 4.442001 5 7 0 1.134238 11.170536 5.057573 6 7 0 2.182611 10.901217 5.861192 7 7 0 2.702074 12.555205 4.412910 8 7 0 -0.483035 7.355950 6.490643 9 7 0 3.712659 4.225180 12.039516 10 6 0 3.095543 11.755686 5.439665 11 6 0 1.462558 12.152701 4.199082 12 6 0 -0.086737 10.392889 5.137869 13 6 0 -0.045009 9.172785 4.182603 14 6 0 -1.330229 8.307884 4.366043 15 6 0 -1.303514 7.079301 3.446891 16 6 0 -1.463215 7.860767 5.798674 17 6 0 -2.194718 7.255866 8.035741 18 6 0 -0.875994 7.013145 7.769635 19 6 0 2.938079 4.698455 11.320612 20 6 0 0.107486 6.424507 8.696824 21 6 0 -0.142986 6.372139 10.074300 22 6 0 0.779606 5.803985 10.938437 23 6 0 1.975778 5.285905 10.427744 24 6 0 2.242419 5.340336 9.055409 25 6 0 1.310196 5.907578 8.199320 26 6 0 0.060977 9.664508 2.744027 27 6 0 1.175185 9.353310 1.965692 28 6 0 1.265676 9.842701 0.671712 29 6 0 0.286416 10.641208 0.103400 30 6 0 -0.830068 10.957715 0.870905 31 6 0 -0.920388 10.467526 2.162845 32 1 0 4.075892 11.808396 5.891467 33 1 0 0.775093 12.536828 3.457790 34 1 0 0.974040 7.975488 5.303716 35 1 0 -2.195512 8.928144 4.118701 36 1 0 -2.751240 7.051321 8.938281 37 1 0 -1.057081 6.792723 10.479321 38 1 0 0.584408 5.766574 12.004075 39 1 0 3.171424 4.937575 8.667992 40 1 0 1.505843 5.947236 7.134056 41 1 0 1.965553 8.736550 2.373462 42 1 0 0.399751 11.002894 -0.911419 43 1 0 -1.629387 11.578510 0.483766 44 1 0 -0.934959 11.038165 4.903606 45 1 0 -0.171365 10.052834 6.171526 46 1 0 -0.415550 6.478922 3.655484 47 1 0 -2.191349 6.465070 3.611117 48 1 0 -1.283057 7.385939 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828168 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455285 3.838114 5.507739 2.827810 0.000000 6 N 5.987424 5.141104 6.077860 3.061664 1.348118 7 N 7.641815 5.254454 5.409434 4.440963 2.188837 8 N 2.555512 5.213985 7.458665 2.799585 4.384099 9 N 9.343841 12.639399 13.279070 9.057036 10.180066 10 C 7.260254 5.787317 5.977413 4.017292 2.082093 11 C 6.584152 3.950449 5.078051 3.766721 1.345158 12 C 4.072536 2.987899 5.803115 2.416296 1.449815 13 C 4.022203 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723244 3.831235 5.624570 2.928055 5.027438 16 C 1.734138 4.173687 7.184936 2.957889 4.272068 17 C 1.716966 6.252771 9.556597 5.014985 5.939366 18 C 2.539539 6.282225 8.832141 4.118084 5.355391 19 C 8.188734 11.525858 12.375361 8.027988 9.185169 20 C 3.984525 7.575255 9.555708 4.800777 6.068208 21 C 4.696681 8.645378 10.901425 6.118901 7.058574 22 C 6.071701 9.877402 11.715799 7.007546 7.969328 23 C 6.755381 10.156765 11.317767 6.807938 8.010980 24 C 6.293534 9.271129 10.030398 5.656820 7.155556 25 C 4.977566 7.949336 9.076219 4.519315 6.131905 26 C 5.240802 2.369273 3.620454 2.355725 2.961842 27 C 6.417440 3.621024 2.346354 2.650531 3.586602 28 C 7.575739 4.072242 1.343883 4.036205 4.584343 29 C 7.801800 3.615427 2.349590 4.946933 5.053990 30 C 6.868865 2.344345 3.607688 4.795048 4.629469 31 C 5.549010 1.353487 4.062822 3.679078 3.618724 32 H 8.065533 6.861432 6.600054 4.739158 3.123391 33 H 6.732179 3.330855 4.886824 4.254880 2.134255 34 H 4.165835 4.768315 5.749158 0.974487 3.208516 35 H 2.834387 2.249316 6.202165 3.358433 4.122746 36 H 2.452841 7.155908 10.634504 6.078701 6.864748 37 H 4.417747 8.636859 11.407312 6.614405 7.304962 38 H 6.771128 10.732027 12.757838 8.028035 8.818106 39 H 7.120635 9.729149 9.894319 5.846634 7.485656 40 H 4.918514 7.346155 8.078778 3.670795 5.633181 41 H 6.582536 4.511700 2.585917 2.263209 3.717503 42 H 8.834258 4.505995 2.589134 5.989905 6.016349 43 H 7.291730 2.556625 4.508636 5.761144 5.359457 44 H 4.094909 2.295666 6.138468 3.359539 2.079135 45 H 3.531298 3.836596 6.740430 2.705964 2.048109 46 H 4.207384 4.672496 5.544714 2.582347 5.136042 47 H 3.481040 4.401240 6.593748 3.918550 5.940806 48 H 4.619205 3.528292 4.881608 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480044 6.441594 0.000000 9 N 9.224002 11.339123 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032317 0.000000 11 C 2.201658 1.320655 5.660866 11.374575 2.088853 12 C 2.435474 3.602588 3.348140 10.005437 3.474940 13 C 3.281376 4.363516 2.969816 10.016484 4.256131 14 C 4.615289 5.856740 2.477467 10.048949 5.712046 15 C 5.708673 6.852988 3.164513 10.350903 6.722456 16 C 4.747662 6.427108 1.301697 8.885678 6.006792 17 C 6.097398 8.073814 2.308074 7.753217 7.414503 18 C 5.302294 7.401662 1.381215 6.860056 6.610111 19 C 8.297605 10.464252 6.488058 1.157923 9.187754 20 C 5.691035 7.916392 2.466482 5.385898 6.925246 21 C 6.608421 8.853023 3.731772 4.830890 7.807079 22 C 7.329980 9.584224 4.877061 3.508247 8.427502 23 C 7.240712 9.463004 5.082481 2.596094 8.245779 24 C 6.413267 8.591764 4.250744 3.508571 7.413376 25 C 5.582507 7.775935 2.869326 4.832122 6.708466 26 C 3.968311 4.256370 4.434244 11.372211 4.565970 27 C 4.311130 4.309570 5.216734 11.585267 4.639792 28 C 5.375121 4.839161 6.565202 12.913994 5.453559 29 C 6.067563 5.298175 7.223700 13.977675 6.132616 30 C 5.829441 5.251075 6.683906 13.809463 6.076245 31 C 4.847109 4.747992 5.348179 12.569035 5.340844 32 H 2.099620 2.152030 6.400554 9.769115 1.080735 33 H 3.229964 2.150778 6.133724 12.302797 3.150000 34 H 3.214236 4.975283 1.978810 8.181433 4.336952 35 H 5.108547 6.101514 3.321216 10.943658 6.142899 36 H 6.973741 8.972756 3.350893 7.706277 8.279869 37 H 6.978713 9.172719 4.068944 5.637101 8.202037 38 H 8.164179 10.401721 5.836393 3.487564 9.233999 39 H 6.664900 8.738094 4.893307 3.488211 7.544168 40 H 5.159469 7.245747 2.520732 5.647925 6.255893 41 H 4.110616 4.391348 4.985260 10.809137 4.449007 42 H 7.004084 6.004901 8.298797 14.987979 6.940480 43 H 6.626218 5.929052 7.431467 14.701846 6.849620 44 H 3.264195 3.971171 4.035050 10.905885 4.128818 45 H 2.521362 4.196575 2.733524 9.136766 3.756064 46 H 5.583214 6.871279 2.968477 9.613191 6.584475 47 H 6.623727 7.853547 3.464632 10.531492 7.699704 48 H 6.029655 6.830778 4.169505 11.308958 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956855 2.518806 1.506662 2.483360 17 C 7.216275 4.762579 4.810665 3.914175 4.677923 18 C 6.680772 4.355662 4.268652 3.669757 4.344337 19 C 10.414372 8.933219 8.936980 8.922581 9.254999 20 C 7.407976 5.334036 5.287200 4.936577 5.475534 21 C 8.397075 6.366942 6.524210 6.143359 6.765313 22 C 9.283939 7.446823 7.594083 7.342838 7.879662 23 C 9.285070 7.636624 7.628447 7.536993 7.918480 24 C 8.402406 6.804438 6.607892 6.600023 6.859527 25 C 7.417997 5.607309 5.350904 5.237110 5.548873 26 C 3.205109 2.506558 1.523983 2.531169 3.006517 27 C 3.592660 3.568735 2.536958 3.623769 3.675461 28 C 4.221043 4.698754 3.806972 4.768907 4.683880 29 C 4.521342 5.054382 4.348103 5.121335 5.137508 30 C 4.214367 4.367900 3.843128 4.414494 4.679952 31 C 3.558723 3.090520 2.553833 3.112251 3.643573 32 H 3.132447 4.460835 5.181553 6.618659 7.568242 33 H 1.081515 2.856902 3.537613 4.810538 5.839976 34 H 4.348330 2.645104 1.931030 2.509855 3.072165 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138807 5.719160 5.868626 4.950109 5.679090 37 H 8.632459 6.514128 6.807176 6.304164 7.042579 38 H 10.122830 8.306504 8.554173 8.274275 8.860750 39 H 8.657333 7.268963 6.957094 7.080298 7.202218 40 H 6.864674 5.126880 4.639007 4.612793 4.771713 41 H 3.905891 3.820642 2.739645 3.875090 3.819100 42 H 5.344983 6.099399 5.431038 6.173129 6.106600 43 H 4.867586 5.044416 4.688193 5.085132 5.397146 44 H 2.736171 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188949 46 H 6.001213 4.198180 2.769847 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788067 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715931 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236341 5.758852 10.319748 6.777577 27 C 4.886777 7.252655 6.585550 10.596697 7.417951 28 C 6.136827 8.537855 7.935594 11.944006 8.799311 29 C 6.574816 8.974330 8.560678 12.968171 9.573897 30 C 5.854474 8.179293 7.946963 12.750437 9.092524 31 C 4.506562 6.813926 6.585653 11.490633 7.752123 32 H 6.802506 8.040149 7.144447 9.017843 7.252898 33 H 5.688172 7.593811 7.199248 11.311170 8.077972 34 H 2.489649 4.245332 3.229472 7.127372 3.830097 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734923 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776261 4.027369 2.685753 4.597609 2.150682 41 H 4.924990 7.180647 6.337445 9.864254 6.984473 42 H 7.639958 10.041074 9.638794 13.993272 10.647318 43 H 6.488256 8.719930 8.630994 13.624762 9.850624 44 H 3.343062 5.069818 4.941497 9.816838 6.063088 45 H 2.571586 3.923300 3.505733 8.053018 4.429406 46 H 2.756875 4.791214 4.174164 8.554009 5.068692 47 H 2.695098 4.494737 4.395887 9.426997 5.581282 48 H 3.437675 5.711747 5.399205 10.229405 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086716 9.048654 7.955545 6.740570 27 C 8.739249 9.657346 9.422900 8.216266 7.123862 28 C 10.121156 11.043239 10.791145 9.566175 8.494237 29 C 10.854869 11.876025 11.752671 10.586012 9.433943 30 C 10.305439 11.423974 11.461910 10.391402 9.153703 31 C 8.942465 10.082143 10.175732 9.154172 7.887183 32 H 8.052820 8.508252 8.217735 7.430205 6.913386 33 H 9.089800 10.064356 10.129056 9.234494 8.167949 34 H 5.155284 6.041797 5.873075 4.756891 3.574042 35 H 6.798175 8.069727 8.394616 7.545772 6.169704 36 H 2.924862 4.245390 5.261167 5.279944 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327022 9.130455 8.762335 7.500623 6.509470 42 H 11.934174 12.945734 12.796267 11.610240 10.478393 43 H 11.013357 12.183945 12.307591 11.286220 10.016505 44 H 7.009644 8.170408 8.489817 7.732947 6.498106 45 H 5.364696 6.456044 6.741604 6.029160 4.846660 46 H 6.425488 7.411163 7.280470 6.125387 4.893983 47 H 6.780647 7.934307 8.076001 7.110812 5.798553 48 H 7.825733 8.926586 8.916018 7.805446 6.523609 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533731 5.463813 6.245568 7.015994 7.070936 33 H 3.044608 3.538532 3.906561 3.883826 3.429593 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287393 8.326642 9.605394 10.008485 9.166972 37 H 8.326582 9.166323 10.530278 11.147894 10.474748 38 H 10.060634 10.676273 12.062396 12.863783 12.365119 39 H 8.192199 8.270701 9.572493 10.686763 10.632430 40 H 5.931113 6.198601 7.549452 8.541106 8.353948 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347504 3.694311 4.800461 5.516763 5.290113 47 H 4.007645 4.731057 5.656811 5.990286 5.435597 48 H 2.667871 3.178209 3.938816 4.281181 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965694 4.924717 0.000000 35 H 2.796607 7.125241 4.720582 3.515376 0.000000 36 H 7.805704 8.861296 8.518310 5.286006 5.201889 37 H 9.093219 8.517792 9.254917 5.684300 6.805404 38 H 11.009685 9.276748 10.904663 7.065828 8.938825 39 H 9.467851 7.465609 9.520359 5.037436 8.088552 40 H 7.143707 6.519384 7.581006 2.783302 5.628339 41 H 3.371838 5.125049 4.127357 3.185703 4.516307 42 H 3.388287 7.774452 4.645839 6.937067 6.028440 43 H 2.134542 7.864241 3.942679 6.556791 4.534059 44 H 2.799574 5.165051 2.694559 3.631027 2.580167 45 H 4.099089 4.604305 3.798733 2.525948 3.094542 46 H 4.288565 7.319560 6.176968 2.624373 3.062927 47 H 4.442126 8.545726 6.759403 3.894347 2.514834 48 H 3.111806 7.776615 5.647058 3.725729 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304745 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866777 10.172366 7.450331 5.536684 42 H 11.070695 12.230979 13.937831 11.671991 9.566232 43 H 9.655715 11.096954 13.091868 11.581509 9.261062 44 H 5.955872 7.009086 8.973005 8.261367 6.070419 45 H 4.829054 5.474478 7.277489 6.600943 4.538218 46 H 5.804398 6.861106 8.438384 6.353531 4.009352 47 H 5.388492 6.968941 8.867608 7.527586 5.133077 48 H 6.710693 8.105497 9.918297 8.070976 5.680778 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479787 6.126907 4.755449 4.377549 47 H 4.896044 6.910788 6.020248 4.915511 4.848513 48 H 3.518274 5.183746 4.622190 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936672236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2588. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3521 3379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3271 2985. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000006 -0.000002960 -0.000001226 2 9 -0.000000996 -0.000001309 -0.000000272 3 9 0.000001028 0.000002908 0.000000921 4 8 0.000000463 0.000000884 0.000000208 5 7 -0.000002018 0.000000674 0.000000900 6 7 -0.000002123 0.000001492 0.000001169 7 7 -0.000002895 0.000002195 0.000001736 8 7 0.000000629 -0.000000888 -0.000000515 9 7 0.000001278 0.000001263 0.000000144 10 6 -0.000002596 0.000002189 0.000001630 11 6 -0.000002573 0.000001201 0.000001261 12 6 -0.000001339 -0.000000231 0.000000264 13 6 -0.000000121 -0.000000057 0.000000069 14 6 0.000000552 -0.000001066 -0.000000630 15 6 0.000001835 -0.000000890 -0.000000894 16 6 0.000000474 -0.000001578 -0.000000682 17 6 0.000000153 -0.000002668 -0.000001155 18 6 0.000000481 -0.000001491 -0.000000862 19 6 0.000001178 0.000000728 0.000000035 20 6 0.000000592 -0.000000928 -0.000000554 21 6 0.000000179 -0.000001457 -0.000000638 22 6 0.000000323 -0.000000887 -0.000000468 23 6 0.000000971 0.000000200 -0.000000205 24 6 0.000001382 0.000000744 -0.000000127 25 6 0.000001238 0.000000156 -0.000000293 26 6 -0.000000009 0.000000389 0.000000175 27 6 0.000000511 0.000001470 0.000000476 28 6 0.000000557 0.000001866 0.000000583 29 6 0.000000072 0.000001191 0.000000488 30 6 -0.000000431 0.000000110 0.000000173 31 6 -0.000000495 -0.000000232 -0.000000007 32 1 -0.000002808 0.000002943 0.000002018 33 1 -0.000002610 0.000000847 0.000001065 34 1 0.000000478 0.000000548 0.000000093 35 1 0.000000117 -0.000001750 -0.000000763 36 1 0.000000017 -0.000003313 -0.000001380 37 1 -0.000000285 -0.000002302 -0.000000866 38 1 0.000000029 -0.000001309 -0.000000536 39 1 0.000001854 0.000001585 0.000000131 40 1 0.000001541 0.000000578 -0.000000186 41 1 0.000000870 0.000002025 0.000000606 42 1 0.000000134 0.000001518 0.000000594 43 1 -0.000000804 -0.000000453 0.000000049 44 1 -0.000001875 -0.000000908 0.000000152 45 1 -0.000001503 -0.000000591 0.000000178 46 1 0.000002283 -0.000000196 -0.000000717 47 1 0.000002307 -0.000001627 -0.000001324 48 1 0.000001958 -0.000000613 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000028 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -2.27D-12 DEPred=-5.28D-11 R= 4.30D-02 Trust test= 4.30D-02 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.02629331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80160 0.19840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 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-0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.081021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963074 7.947327 6.664796 2 9 0 -2.011671 10.803081 2.889781 3 9 0 2.350240 9.529769 -0.057544 4 8 0 1.107026 8.410669 4.441999 5 7 0 1.134240 11.170530 5.057576 6 7 0 2.182615 10.901206 5.861191 7 7 0 2.702078 12.555198 4.412914 8 7 0 -0.483036 7.355949 6.490641 9 7 0 3.712665 4.225199 12.039519 10 6 0 3.095548 11.755674 5.439665 11 6 0 1.462560 12.152699 4.199089 12 6 0 -0.086736 10.392885 5.137870 13 6 0 -0.045010 9.172783 4.182602 14 6 0 -1.330232 8.307884 4.366042 15 6 0 -1.303519 7.079302 3.446888 16 6 0 -1.463217 7.860764 5.798672 17 6 0 -2.194721 7.255859 8.035737 18 6 0 -0.875996 7.013142 7.769633 19 6 0 2.938083 4.698469 11.320614 20 6 0 0.107485 6.424507 8.696822 21 6 0 -0.142988 6.372138 10.074299 22 6 0 0.779605 5.803988 10.938436 23 6 0 1.975780 5.285914 10.427745 24 6 0 2.242422 5.340346 9.055410 25 6 0 1.310198 5.907584 8.199320 26 6 0 0.060976 9.664508 2.744028 27 6 0 1.175183 9.353308 1.965692 28 6 0 1.265675 9.842701 0.671712 29 6 0 0.286417 10.641211 0.103402 30 6 0 -0.830066 10.957720 0.870908 31 6 0 -0.920387 10.467529 2.162847 32 1 0 4.075898 11.808379 5.891464 33 1 0 0.775094 12.536831 3.457800 34 1 0 0.974037 7.975483 5.303713 35 1 0 -2.195513 8.928145 4.118701 36 1 0 -2.751243 7.051312 8.938277 37 1 0 -1.057086 6.792718 10.479318 38 1 0 0.584406 5.766576 12.004074 39 1 0 3.171430 4.937590 8.667994 40 1 0 1.505846 5.947243 7.134056 41 1 0 1.965550 8.736545 2.373459 42 1 0 0.399752 11.002899 -0.911417 43 1 0 -1.629384 11.578518 0.483771 44 1 0 -0.934957 11.038163 4.903609 45 1 0 -0.171365 10.052828 6.171527 46 1 0 -0.415555 6.478922 3.655479 47 1 0 -2.191355 6.465072 3.611113 48 1 0 -1.283062 7.385942 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828172 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455289 3.838113 5.507740 2.827810 0.000000 6 N 5.987428 5.141103 6.077858 3.061662 1.348118 7 N 7.641819 5.254453 5.409437 4.440964 2.188837 8 N 2.555512 5.213984 7.458664 2.799584 4.384095 9 N 9.343842 12.639393 13.279066 9.057032 10.180051 10 C 7.260258 5.787316 5.977411 4.017290 2.082093 11 C 6.584156 3.950447 5.078056 3.766723 1.345158 12 C 4.072539 2.987899 5.803115 2.416296 1.449815 13 C 4.022204 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723242 3.831237 5.624569 2.928056 5.027438 16 C 1.734138 4.173688 7.184935 2.957889 4.272067 17 C 1.716966 6.252772 9.556596 5.014985 5.939367 18 C 2.539539 6.282225 8.832141 4.118083 5.355388 19 C 8.188735 11.525853 12.375358 8.027985 9.185154 20 C 3.984525 7.575253 9.555706 4.800775 6.068202 21 C 4.696681 8.645376 10.901424 6.118901 7.058568 22 C 6.071700 9.877398 11.715797 7.007545 7.969319 23 C 6.755382 10.156761 11.317765 6.807935 8.010968 24 C 6.293535 9.271125 10.030395 5.656816 7.155543 25 C 4.977566 7.949333 9.076217 4.519311 6.131893 26 C 5.240803 2.369273 3.620454 2.355725 2.961842 27 C 6.417440 3.621024 2.346354 2.650530 3.586603 28 C 7.575739 4.072242 1.343883 4.036205 4.584345 29 C 7.801801 3.615427 2.349590 4.946932 5.053991 30 C 6.868867 2.344345 3.607688 4.795048 4.629469 31 C 5.549012 1.353488 4.062822 3.679077 3.618724 32 H 8.065538 6.861430 6.600050 4.739155 3.123391 33 H 6.732181 3.330854 4.886834 4.254884 2.134255 34 H 4.165836 4.768315 5.749158 0.974487 3.208516 35 H 2.834388 2.249317 6.202164 3.358433 4.122746 36 H 2.452841 7.155910 10.634504 6.078702 6.864749 37 H 4.417747 8.636858 11.407312 6.614406 7.304959 38 H 6.771128 10.732024 12.757837 8.028034 8.818099 39 H 7.120636 9.729145 9.894315 5.846629 7.485639 40 H 4.918515 7.346153 8.078775 3.670790 5.633169 41 H 6.582536 4.511701 2.585917 2.263209 3.717505 42 H 8.834259 4.505995 2.589134 5.989905 6.016349 43 H 7.291732 2.556625 4.508636 5.761144 5.359457 44 H 4.094913 2.295665 6.138469 3.359540 2.079135 45 H 3.531301 3.836595 6.740431 2.705964 2.048109 46 H 4.207381 4.672497 5.544712 2.582346 5.136042 47 H 3.481036 4.401242 6.593747 3.918550 5.940806 48 H 4.619203 3.528293 4.881608 3.307203 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480039 6.441591 0.000000 9 N 9.223983 11.339104 7.628601 0.000000 10 C 1.319563 1.359513 5.767876 10.032296 0.000000 11 C 2.201658 1.320655 5.660863 11.374559 2.088853 12 C 2.435474 3.602588 3.348137 10.005426 3.474940 13 C 3.281375 4.363516 2.969814 10.016479 4.256130 14 C 4.615288 5.856739 2.477467 10.048949 5.712044 15 C 5.708672 6.852988 3.164516 10.350909 6.722455 16 C 4.747661 6.427108 1.301697 8.885678 6.006792 17 C 6.097399 8.073815 2.308074 7.753218 7.414504 18 C 5.302291 7.401659 1.381215 6.860056 6.610108 19 C 8.297588 10.464234 6.488058 1.157923 9.187736 20 C 5.691028 7.916385 2.466482 5.385899 6.925238 21 C 6.608416 8.853017 3.731771 4.830890 7.807074 22 C 7.329971 9.584215 4.877061 3.508247 8.427493 23 C 7.240697 9.462990 5.082481 2.596094 8.245763 24 C 6.413250 8.591748 4.250744 3.508572 7.413357 25 C 5.582492 7.775922 2.869326 4.832122 6.708452 26 C 3.968310 4.256371 4.434242 11.372206 4.565968 27 C 4.311128 4.309571 5.216733 11.585263 4.639790 28 C 5.375120 4.839162 6.565201 12.913990 5.453557 29 C 6.067561 5.298175 7.223699 13.977671 6.132613 30 C 5.829440 5.251074 6.683905 13.809458 6.076242 31 C 4.847107 4.747991 5.348178 12.569030 5.340842 32 H 2.099620 2.152030 6.400549 9.769091 1.080735 33 H 3.229964 2.150778 6.133722 12.302782 3.150000 34 H 3.214233 4.975282 1.978809 8.181430 4.336949 35 H 5.108546 6.101514 3.321216 10.943657 6.142898 36 H 6.973743 8.972758 3.350893 7.706278 8.279871 37 H 6.978712 9.172717 4.068944 5.637101 8.202036 38 H 8.164172 10.401712 5.836393 3.487564 9.233991 39 H 6.664879 8.738074 4.893307 3.488212 7.544145 40 H 5.159453 7.245734 2.520732 5.647925 6.255876 41 H 4.110614 4.391351 4.985259 10.809134 4.449006 42 H 7.004082 6.004901 8.298797 14.987974 6.940478 43 H 6.626216 5.929050 7.431466 14.701841 6.849618 44 H 3.264195 3.971170 4.035047 10.905874 4.128819 45 H 2.521363 4.196576 2.733519 9.136754 3.756065 46 H 5.583211 6.871279 2.968480 9.613199 6.584472 47 H 6.623726 7.853547 3.464635 10.531501 7.699702 48 H 6.029654 6.830779 4.169507 11.308964 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956855 2.518806 1.506662 2.483360 17 C 7.216275 4.762580 4.810666 3.914175 4.677922 18 C 6.680770 4.355659 4.268651 3.669758 4.344339 19 C 10.414357 8.933209 8.936976 8.922582 9.255005 20 C 7.407970 5.334030 5.287197 4.936577 5.475537 21 C 8.397069 6.366938 6.524209 6.143359 6.765315 22 C 9.283930 7.446817 7.594081 7.342838 7.879666 23 C 9.285057 7.636615 7.628443 7.536993 7.918485 24 C 8.402392 6.804428 6.607887 6.600024 6.859533 25 C 7.417987 5.607300 5.350900 5.237110 5.548878 26 C 3.205111 2.506558 1.523983 2.531169 3.006517 27 C 3.592664 3.568736 2.536958 3.623768 3.675460 28 C 4.221048 4.698754 3.806972 4.768906 4.683879 29 C 4.521344 5.054382 4.348103 5.121335 5.137508 30 C 4.214368 4.367900 3.843128 4.414495 4.679953 31 C 3.558724 3.090519 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181551 6.618658 7.568240 33 H 1.081515 2.856902 3.537616 4.810540 5.839980 34 H 4.348331 2.645103 1.931029 2.509855 3.072166 35 H 4.877060 2.762446 2.165316 1.092984 2.159909 36 H 8.138808 5.719161 5.868627 4.950109 5.679089 37 H 8.632456 6.514126 6.807175 6.304164 7.042580 38 H 10.122821 8.306498 8.554170 8.274274 8.860753 39 H 8.657317 7.268951 6.957089 7.080299 7.202225 40 H 6.864663 5.126871 4.639003 4.612794 4.771719 41 H 3.905897 3.820642 2.739645 3.875089 3.819098 42 H 5.344985 6.099399 5.431038 6.173129 6.106600 43 H 4.867586 5.044416 4.688193 5.085132 5.397147 44 H 2.736170 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765426 4.188949 46 H 6.001215 4.198179 2.769846 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236341 5.758851 10.319744 6.777576 27 C 4.886776 7.252655 6.585549 10.596694 7.417949 28 C 6.136827 8.537855 7.935594 11.944002 8.799310 29 C 6.574816 8.974330 8.560677 12.968167 9.573896 30 C 5.854475 8.179294 7.946963 12.750433 9.092522 31 C 4.506563 6.813926 6.585652 11.490628 7.752121 32 H 6.802505 8.040150 7.144444 9.017822 7.252890 33 H 5.688173 7.593811 7.199246 11.311157 8.077967 34 H 2.489650 4.245332 3.229471 7.127369 3.830095 35 H 2.120816 4.259074 4.328703 9.803648 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673531 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776262 4.027369 2.685754 4.597609 2.150682 41 H 4.924989 7.180646 6.337444 9.864251 6.984472 42 H 7.639958 10.041074 9.638793 13.993268 10.647317 43 H 6.488257 8.719930 8.630993 13.624757 9.850622 44 H 3.343062 5.069819 4.941495 9.816828 6.063083 45 H 2.571585 3.923301 3.505730 8.053007 4.429400 46 H 2.756875 4.791213 4.174166 8.554016 5.068696 47 H 2.695098 4.494736 4.395888 9.427005 5.581285 48 H 3.437675 5.711746 5.399206 10.229410 6.521052 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086714 9.048650 7.955541 6.740567 27 C 8.739248 9.657344 9.422898 8.216263 7.123859 28 C 10.121155 11.043237 10.791142 9.566171 8.494234 29 C 10.854868 11.876023 11.752668 10.586009 9.433941 30 C 10.305438 11.423971 11.461906 10.391398 9.153700 31 C 8.942463 10.082140 10.175729 9.154168 7.887180 32 H 8.052815 8.508242 8.217718 7.430184 6.913370 33 H 9.089794 10.064348 10.129046 9.234483 8.167941 34 H 5.155283 6.041796 5.873072 4.756887 3.574038 35 H 6.798174 8.069726 8.394616 7.545772 6.169704 36 H 2.924862 4.245391 5.261168 5.279945 4.283628 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327021 9.130454 8.762333 7.500620 6.509467 42 H 11.934172 12.945732 12.796264 11.610236 10.478391 43 H 11.013355 12.183943 12.307587 11.286216 10.016503 44 H 7.009639 8.170401 8.489808 7.732937 6.498098 45 H 5.364691 6.456036 6.741594 6.029149 4.846650 46 H 6.425491 7.411168 7.280477 6.125394 4.893990 47 H 6.780649 7.934311 8.076007 7.110820 5.798560 48 H 7.825735 8.926589 8.916023 7.805452 6.523614 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463810 6.245564 7.015990 7.070933 33 H 3.044614 3.538541 3.906571 3.883834 3.429598 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742937 4.022164 4.969705 5.021673 4.065930 36 H 7.287393 8.326641 9.605394 10.008485 9.166973 37 H 8.326581 9.166323 10.530278 11.147893 10.474747 38 H 10.060631 10.676272 12.062394 12.863781 12.365116 39 H 8.192194 8.270697 9.572489 10.686759 10.632426 40 H 5.931109 6.198598 7.549448 8.541103 8.353945 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347504 3.694310 4.800459 5.516762 5.290113 47 H 4.007645 4.731057 5.656811 5.990286 5.435598 48 H 2.667872 3.178209 3.938816 4.281181 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972132 4.165174 0.000000 34 H 4.434431 4.965691 4.924719 0.000000 35 H 2.796608 7.125240 4.720584 3.515376 0.000000 36 H 7.805705 8.861299 8.518309 5.286006 5.201889 37 H 9.093218 8.517792 9.254913 5.684301 6.805403 38 H 11.009682 9.276740 10.904655 7.065827 8.938824 39 H 9.467847 7.465582 9.520346 5.037431 8.088552 40 H 7.143705 6.519365 7.580997 2.783296 5.628340 41 H 3.371838 5.125046 4.127366 3.185703 4.516307 42 H 3.388287 7.774448 4.645846 6.937067 6.028440 43 H 2.134542 7.864238 3.942681 6.556791 4.534060 44 H 2.799574 5.165052 2.694557 3.631026 2.580167 45 H 4.099089 4.604307 3.798732 2.525947 3.094541 46 H 4.288565 7.319556 6.176972 2.624374 3.062927 47 H 4.442128 8.545724 6.759407 3.894348 2.514834 48 H 3.111808 7.776612 5.647063 3.725730 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304744 0.000000 38 H 4.709162 2.464213 0.000000 39 H 6.294357 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866777 10.172365 7.450327 5.536679 42 H 11.070695 12.230979 13.937829 11.671987 9.566230 43 H 9.655716 11.096953 13.091865 11.581505 9.261060 44 H 5.955874 7.009084 8.972998 8.261356 6.070411 45 H 4.829055 5.474475 7.277482 6.600930 4.538208 46 H 5.804397 6.861108 8.438388 6.353540 4.009360 47 H 5.388490 6.968942 8.867611 7.527596 5.133086 48 H 6.710692 8.105498 9.918300 8.070983 5.680784 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522797 6.479787 6.126907 4.755448 4.377549 47 H 4.896043 6.910788 6.020250 4.915511 4.848513 48 H 3.518273 5.183747 4.622191 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938975678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000002908 -0.000001217 2 9 -0.000000983 -0.000001351 -0.000000276 3 9 0.000001028 0.000002931 0.000000941 4 8 0.000000439 0.000000886 0.000000229 5 7 -0.000001956 0.000000732 0.000001019 6 7 -0.000002172 0.000001414 0.000001039 7 7 -0.000002842 0.000002235 0.000001750 8 7 0.000000502 -0.000000963 -0.000000453 9 7 0.000001205 0.000001201 0.000000091 10 6 -0.000002703 0.000002311 0.000001755 11 6 -0.000002520 0.000000997 0.000001121 12 6 -0.000001350 -0.000000214 0.000000329 13 6 -0.000000106 -0.000000000 0.000000046 14 6 0.000000520 -0.000001146 -0.000000669 15 6 0.000001874 -0.000000844 -0.000000868 16 6 0.000000618 -0.000001644 -0.000000630 17 6 0.000000159 -0.000002652 -0.000001075 18 6 0.000000541 -0.000001421 -0.000001047 19 6 0.000001361 0.000000701 0.000000197 20 6 0.000000625 -0.000000932 -0.000000501 21 6 0.000000194 -0.000001399 -0.000000698 22 6 0.000000287 -0.000000855 -0.000000440 23 6 0.000000876 0.000000226 -0.000000286 24 6 0.000001380 0.000000710 -0.000000197 25 6 0.000001164 0.000000171 -0.000000281 26 6 -0.000000041 0.000000412 0.000000233 27 6 0.000000614 0.000001487 0.000000409 28 6 0.000000538 0.000001874 0.000000573 29 6 0.000000066 0.000001182 0.000000491 30 6 -0.000000405 0.000000071 0.000000130 31 6 -0.000000571 -0.000000185 -0.000000006 32 1 -0.000002821 0.000002976 0.000002028 33 1 -0.000002611 0.000000815 0.000001004 34 1 0.000000494 0.000000542 0.000000117 35 1 0.000000106 -0.000001732 -0.000000777 36 1 0.000000023 -0.000003310 -0.000001370 37 1 -0.000000266 -0.000002272 -0.000000869 38 1 0.000000057 -0.000001309 -0.000000522 39 1 0.000001837 0.000001543 0.000000146 40 1 0.000001520 0.000000564 -0.000000177 41 1 0.000000880 0.000002046 0.000000616 42 1 0.000000124 0.000001506 0.000000602 43 1 -0.000000810 -0.000000480 0.000000043 44 1 -0.000001884 -0.000000907 0.000000131 45 1 -0.000001482 -0.000000572 0.000000178 46 1 0.000002277 -0.000000195 -0.000000717 47 1 0.000002288 -0.000001635 -0.000001321 48 1 0.000001961 -0.000000606 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001255 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 0.000000071 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 7.73D-12 DEPred=-3.08D-12 R=-2.51D+00 Trust test=-2.51D+00 RLast= 1.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.44393166D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 0.00001 0.00001 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23656 -0.00000 0.00000 0.00002 0.00002 1.23658 D6 -0.88328 0.00000 0.00000 0.00002 0.00002 -0.88326 D7 -2.98145 -0.00000 0.00000 0.00002 0.00002 -2.98143 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00001 0.00001 3.08470 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 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0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-5.421308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.947418 6.664834 2 9 0 -2.011693 10.803035 2.889742 3 9 0 2.350274 9.529784 -0.057524 4 8 0 1.107043 8.410717 4.442024 5 7 0 1.134203 11.170581 5.057564 6 7 0 2.182560 10.901300 5.861215 7 7 0 2.702032 12.555257 4.412900 8 7 0 -0.483024 7.355946 6.490648 9 7 0 3.712621 4.225034 12.039478 10 6 0 3.095489 11.755773 5.439688 11 6 0 1.462528 12.152727 4.199053 12 6 0 -0.086763 10.392919 5.137855 13 6 0 -0.045007 9.172804 4.182606 14 6 0 -1.330213 8.307881 4.366049 15 6 0 -1.303467 7.079286 3.446916 16 6 0 -1.463198 7.860784 5.798686 17 6 0 -2.194687 7.255945 8.035774 18 6 0 -0.875976 7.013174 7.769651 19 6 0 2.938052 4.698344 11.320584 20 6 0 0.107496 6.424507 8.696830 21 6 0 -0.142947 6.372180 10.074313 22 6 0 0.779633 5.803991 10.938439 23 6 0 1.975764 5.285834 10.427728 24 6 0 2.242377 5.340225 9.055386 25 6 0 1.310165 5.907502 8.199307 26 6 0 0.060981 9.664509 2.744025 27 6 0 1.175203 9.353324 1.965703 28 6 0 1.265694 9.842699 0.671717 29 6 0 0.286422 10.641177 0.103386 30 6 0 -0.830075 10.957670 0.870877 31 6 0 -0.920396 10.467497 2.162823 32 1 0 4.075826 11.808511 5.891512 33 1 0 0.775076 12.536821 3.457732 34 1 0 0.974050 7.975524 5.303734 35 1 0 -2.195505 8.928121 4.118691 36 1 0 -2.751200 7.051430 8.938327 37 1 0 -1.057010 6.792824 10.479346 38 1 0 0.584458 5.766609 12.004082 39 1 0 3.171351 4.937405 8.667955 40 1 0 1.505788 5.947129 7.134038 41 1 0 1.965582 8.736587 2.373488 42 1 0 0.399757 11.002851 -0.911438 43 1 0 -1.629406 11.578442 0.483723 44 1 0 -0.934992 11.038181 4.903573 45 1 0 -0.171399 10.052878 6.171516 46 1 0 -0.415495 6.478925 3.655526 47 1 0 -2.191294 6.465042 3.611142 48 1 0 -1.283004 7.385909 2.398740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828138 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660588 4.226024 4.800403 0.000000 5 N 5.455224 3.838125 5.507737 2.827804 0.000000 6 N 5.987353 5.141116 6.077882 3.061673 1.348117 7 N 7.641753 5.254474 5.409428 4.440951 2.188837 8 N 2.555513 5.213998 7.458666 2.799591 4.384129 9 N 9.343840 12.639443 13.279074 9.057056 10.180175 10 C 7.260185 5.787335 5.977433 4.017294 2.082093 11 C 6.584097 3.950466 5.078028 3.766702 1.345158 12 C 4.072479 2.987902 5.803112 2.416295 1.449815 13 C 4.022179 2.863042 4.882981 1.405451 2.479355 14 C 2.842615 2.978202 5.882774 2.440607 3.840128 15 C 3.723281 3.831231 5.624576 2.928055 5.027436 16 C 1.734138 4.173684 7.184937 2.957887 4.272061 17 C 1.716966 6.252757 9.556593 5.014973 5.939328 18 C 2.539539 6.282230 8.832139 4.118081 5.355396 19 C 8.188733 11.525898 12.375364 8.028007 9.185268 20 C 3.984525 7.575271 9.555706 4.800781 6.068245 21 C 4.696683 8.645389 10.901410 6.118888 7.058579 22 C 6.071702 9.877422 11.715786 7.007540 7.969360 23 C 6.755380 10.156798 11.317768 6.807953 8.011063 24 C 6.293530 9.271169 10.030412 5.656855 7.155675 25 C 4.977562 7.949369 9.076233 4.519349 6.132007 26 C 5.240785 2.369273 3.620454 2.355725 2.961844 27 C 6.417432 3.621025 2.346354 2.650532 3.586601 28 C 7.575732 4.072242 1.343883 4.036206 4.584345 29 C 7.801789 3.615427 2.349589 4.946934 5.053997 30 C 6.868849 2.344345 3.607687 4.795049 4.629478 31 C 5.548990 1.353487 4.062822 3.679078 3.618733 32 H 8.065460 6.861450 6.600088 4.739166 3.123391 33 H 6.732133 3.330872 4.886772 4.254852 2.134256 34 H 4.165818 4.768316 5.749157 0.974487 3.208526 35 H 2.834383 2.249312 6.202167 3.358433 4.122749 36 H 2.452843 7.155891 10.634500 6.078687 6.864698 37 H 4.417752 8.636857 11.407285 6.614375 7.304922 38 H 6.771131 10.732044 12.757818 8.028021 8.818120 39 H 7.120631 9.729198 9.894346 5.846687 7.485811 40 H 4.918506 7.346192 8.078808 3.670858 5.633317 41 H 6.582531 4.511701 2.585917 2.263211 3.717497 42 H 8.834249 4.505995 2.589134 5.989906 6.016355 43 H 7.291710 2.556625 4.508636 5.761144 5.359469 44 H 4.094853 2.295668 6.138462 3.359539 2.079137 45 H 3.531227 3.836595 6.740431 2.705966 2.048108 46 H 4.207419 4.672494 5.544724 2.582348 5.136040 47 H 3.481101 4.401233 6.593753 3.918551 5.940804 48 H 4.619238 3.528289 4.881612 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480073 6.441618 0.000000 9 N 9.224128 11.339249 7.628601 0.000000 10 C 1.319563 1.359513 5.767906 10.032452 0.000000 11 C 2.201658 1.320655 5.660891 11.374686 2.088853 12 C 2.435474 3.602589 3.348175 10.005525 3.474939 13 C 3.281384 4.363513 2.969829 10.016517 4.256136 14 C 4.615292 5.856739 2.477464 10.048946 5.712048 15 C 5.708679 6.852985 3.164486 10.350846 6.722461 16 C 4.747652 6.427100 1.301697 8.885678 6.006783 17 C 6.097345 8.073771 2.308074 7.753215 7.414450 18 C 5.302292 7.401662 1.381214 6.860055 6.610106 19 C 8.297719 10.464362 6.488058 1.157923 9.187874 20 C 5.691071 7.916424 2.466482 5.385898 6.925278 21 C 6.608412 8.853018 3.731770 4.830891 7.807066 22 C 7.330005 9.584251 4.877060 3.508248 8.427524 23 C 7.240806 9.463093 5.082480 2.596094 8.245874 24 C 6.413413 8.591894 4.250744 3.508571 7.413523 25 C 5.582631 7.776041 2.869326 4.832122 6.708587 26 C 3.968328 4.256374 4.434251 11.372238 4.565985 27 C 4.311149 4.309565 5.216738 11.585283 4.639809 28 C 5.375144 4.839162 6.565205 12.914008 5.453581 29 C 6.067586 5.298187 7.223704 13.977697 6.132642 30 C 5.829462 5.251095 6.683913 13.809494 6.076270 31 C 4.847125 4.748007 5.348188 12.569069 5.340864 32 H 2.099620 2.152029 6.400579 9.769264 1.080735 33 H 3.229965 2.150778 6.133747 12.302899 3.150000 34 H 3.214257 4.975285 1.978814 8.181454 4.336965 35 H 5.108549 6.101520 3.321220 10.943666 6.142903 36 H 6.973672 8.972699 3.350893 7.706272 8.279799 37 H 6.978648 9.172665 4.068941 5.637103 8.201967 38 H 8.164178 10.401725 5.836392 3.487565 9.233993 39 H 6.665098 8.738273 4.893307 3.488211 7.544375 40 H 5.159642 7.245891 2.520732 5.647925 6.256061 41 H 4.110633 4.391333 4.985262 10.809145 4.449017 42 H 7.004108 6.004916 8.298801 14.987998 6.940509 43 H 6.626238 5.929077 7.431474 14.701882 6.849647 44 H 3.264191 3.971174 4.035088 10.905980 4.128817 45 H 2.521355 4.196574 2.733569 9.136867 3.756059 46 H 5.583221 6.871273 2.968440 9.613116 6.584479 47 H 6.623731 7.853545 3.464600 10.531415 7.699706 48 H 6.029664 6.830777 4.169482 11.308900 6.893060 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339592 1.550137 0.000000 14 C 4.755011 2.547397 1.559967 0.000000 15 C 5.827198 3.914052 2.551035 1.534590 0.000000 16 C 5.435023 2.956853 2.518805 1.506661 2.483360 17 C 7.216240 4.762550 4.810652 3.914175 4.677938 18 C 6.680777 4.355673 4.268653 3.669755 4.344325 19 C 10.414471 8.933299 8.937011 8.922578 9.254946 20 C 7.408011 5.334073 5.287212 4.936575 5.475505 21 C 8.397080 6.366955 6.524209 6.143356 6.765294 22 C 9.283972 7.446857 7.594091 7.342835 7.879632 23 C 9.285151 7.636694 7.628473 7.536989 7.918432 24 C 8.402519 6.804533 6.607932 6.600020 6.859466 25 C 7.418092 5.607394 5.350941 5.237106 5.548817 26 C 3.205101 2.506558 1.523983 2.531170 3.006518 27 C 3.592640 3.568734 2.536958 3.623772 3.675465 28 C 4.221027 4.698752 3.806973 4.768909 4.683884 29 C 4.521338 5.054382 4.348103 5.121335 5.137509 30 C 4.214374 4.367901 3.843128 4.414493 4.679951 31 C 3.558730 3.090521 2.553833 3.112250 3.643572 32 H 3.132448 4.460835 5.181561 6.618663 7.568250 33 H 1.081515 2.856903 3.537597 4.810532 5.839961 34 H 4.348328 2.645116 1.931032 2.509849 3.072149 35 H 4.877063 2.762448 2.165317 1.092984 2.159909 36 H 8.138762 5.719122 5.868610 4.950111 5.679111 37 H 8.632422 6.514107 6.807157 6.304160 7.042576 38 H 10.122845 8.306525 8.554173 8.274272 8.860727 39 H 8.657484 7.269081 6.957148 7.080295 7.202145 40 H 6.864798 5.126989 4.639061 4.612788 4.771642 41 H 3.905863 3.820639 2.739646 3.875094 3.819106 42 H 5.344980 6.099398 5.431038 6.173130 6.106602 43 H 4.867601 5.044418 4.688193 5.085130 5.397143 44 H 2.736177 1.091211 2.188949 2.810635 4.234438 45 H 3.312053 1.091443 2.178594 2.765425 4.188947 46 H 6.001202 4.198179 2.769848 2.164863 1.091992 47 H 6.785706 4.710426 3.502155 2.169654 1.092017 48 H 5.788059 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367026 0.000000 19 C 7.737144 6.608806 5.702138 0.000000 20 C 3.595721 2.535415 1.474248 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721220 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421078 23 C 6.315446 5.195714 4.263977 1.438171 2.789805 24 C 5.539910 4.939345 3.765102 2.455015 2.421146 25 C 4.155699 3.758860 2.487232 3.722157 1.400441 26 C 3.861023 6.236331 5.758853 10.319772 6.777586 27 C 4.886777 7.252649 6.585548 10.596711 7.417954 28 C 6.136828 8.537849 7.935593 11.944017 8.799313 29 C 6.574815 8.974323 8.560677 12.968190 9.573902 30 C 5.854473 8.179284 7.946964 12.750464 9.092533 31 C 4.506561 6.813915 6.585654 11.490663 7.752134 32 H 6.802496 8.040090 7.144438 9.017972 7.252927 33 H 5.688168 7.593788 7.199257 11.311262 8.078007 34 H 2.489643 4.245318 3.229467 7.127391 3.830101 35 H 2.120816 4.259074 4.328705 9.803657 5.703617 36 H 3.488746 1.079877 2.209917 6.601497 2.936578 37 H 4.818102 2.734929 2.724661 4.588578 2.160808 38 H 6.861881 5.068455 4.649430 2.673531 3.405619 39 H 6.185297 5.879595 4.636444 2.673578 3.405806 40 H 3.776258 4.027361 2.685750 4.597610 2.150681 41 H 4.924992 7.180642 6.337442 9.864261 6.984472 42 H 7.639957 10.041068 9.638793 13.993288 10.647322 43 H 6.488254 8.719920 8.630995 13.624793 9.850635 44 H 3.343064 5.069795 4.941515 9.816926 6.063132 45 H 2.571580 3.923262 3.505747 8.053113 4.429455 46 H 2.756873 4.791227 4.174145 8.553938 5.068651 47 H 2.695101 4.494765 4.395874 9.426925 5.581246 48 H 3.437675 5.711761 5.399193 10.229351 6.521022 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038292 9.086720 9.048673 7.955576 6.740598 27 C 8.739239 9.657341 9.422910 8.216290 7.123884 28 C 10.121146 11.043234 10.791153 9.566195 8.494255 29 C 10.854864 11.876026 11.752685 10.586036 9.433963 30 C 10.305441 11.423983 11.461931 10.391431 9.153727 31 C 8.942468 10.082154 10.175757 9.154205 7.887211 32 H 8.052798 8.508268 8.217836 7.430367 6.913516 33 H 9.089814 10.064393 10.129132 9.234593 8.168031 34 H 5.155271 6.041792 5.873089 4.756926 3.574078 35 H 6.798181 8.069733 8.394622 7.545777 6.169707 36 H 2.924864 4.245390 5.261163 5.279937 4.283621 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875693 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392136 2.145337 1.083807 41 H 8.327006 9.130443 8.762339 7.500643 6.509490 42 H 11.934168 12.945735 12.796280 11.610261 10.478411 43 H 11.013362 12.183959 12.307616 11.286251 10.016530 44 H 7.009669 8.170453 8.489893 7.733041 6.498189 45 H 5.364715 6.456087 6.741688 6.029272 4.846763 46 H 6.425458 7.411119 7.280405 6.125308 4.893912 47 H 6.780629 7.934273 8.075937 7.110727 5.798476 48 H 7.825714 8.926556 8.915971 7.805387 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533751 5.463838 6.245600 7.016028 7.070967 33 H 3.044583 3.538489 3.906517 3.883798 3.429584 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022167 4.969707 5.021673 4.065928 36 H 7.287381 8.326634 9.605387 10.008477 9.166961 37 H 8.326564 9.166300 10.530256 11.147878 10.474738 38 H 10.060632 10.676261 12.062384 12.863779 12.365124 39 H 8.192243 8.270739 9.572526 10.686798 10.632470 40 H 5.931154 6.198640 7.549484 8.541136 8.353979 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990331 4.917398 4.969030 4.034864 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347508 3.694319 4.800468 5.516768 5.290115 47 H 4.007645 4.731061 5.656815 5.990286 5.435593 48 H 2.667871 3.178211 3.938818 4.281181 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376807 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434431 4.965711 4.924708 0.000000 35 H 2.796606 7.125246 4.720586 3.515373 0.000000 36 H 7.805691 8.861218 8.518278 5.285991 5.201889 37 H 9.093209 8.517707 9.254896 5.684271 6.805409 38 H 11.009692 9.276731 10.904687 7.065815 8.938833 39 H 9.467896 7.465842 9.520487 5.037487 8.088557 40 H 7.143744 6.519567 7.581108 2.783369 5.628339 41 H 3.371839 5.125070 4.127308 3.185702 4.516311 42 H 3.388287 7.774490 4.645812 6.937066 6.028440 43 H 2.134542 7.864273 3.942683 6.556791 4.534056 44 H 2.799572 5.165048 2.694570 3.631038 2.580171 45 H 4.099089 4.604299 3.798738 2.525965 3.094539 46 H 4.288566 7.319568 6.176948 2.624354 3.062927 47 H 4.442123 8.545732 6.759392 3.894332 2.514832 48 H 3.111805 7.776627 5.647039 3.725712 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304756 0.000000 38 H 4.709165 2.464214 0.000000 39 H 6.294347 4.960116 4.302248 0.000000 40 H 4.753618 4.298164 4.959714 2.479222 0.000000 41 H 8.257414 8.866747 10.172346 7.450367 5.536725 42 H 11.070687 12.230963 13.937826 11.672024 9.566259 43 H 9.655702 11.096948 13.091878 11.581549 9.261091 44 H 5.955840 7.009079 8.973039 8.261482 6.070518 45 H 4.829006 5.474455 7.277516 6.601079 4.538345 46 H 5.804417 6.861092 8.438346 6.353439 4.009262 47 H 5.388529 6.968951 8.867585 7.527482 5.132976 48 H 6.710713 8.105493 9.918274 8.070905 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484639 5.966335 4.506569 0.000000 45 H 4.552398 7.169164 6.066640 1.778082 0.000000 46 H 3.522809 6.479792 6.126907 4.755450 4.377549 47 H 4.896051 6.910787 6.020243 4.915513 4.848511 48 H 3.518277 5.183747 4.622187 4.442340 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722496 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925089328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000056 0.000032 -0.000034 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1326. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1326. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000013 -0.000002954 -0.000001216 2 9 -0.000001007 -0.000001244 -0.000000281 3 9 0.000001016 0.000002895 0.000000921 4 8 0.000000404 0.000001022 0.000000107 5 7 -0.000002221 0.000000634 0.000000645 6 7 -0.000002018 0.000001579 0.000001460 7 7 -0.000003054 0.000002050 0.000001651 8 7 0.000000493 -0.000000785 -0.000000700 9 7 0.000001387 0.000001274 0.000000236 10 6 -0.000002414 0.000002144 0.000001514 11 6 -0.000002565 0.000001522 0.000001359 12 6 -0.000001431 -0.000000198 0.000000192 13 6 -0.000000099 -0.000000334 0.000000002 14 6 0.000000546 -0.000000935 -0.000000553 15 6 0.000001805 -0.000000990 -0.000001014 16 6 0.000000607 -0.000001440 -0.000000854 17 6 0.000000286 -0.000002724 -0.000001267 18 6 0.000000461 -0.000001602 -0.000000396 19 6 0.000000749 0.000000904 -0.000000337 20 6 0.000000574 -0.000000920 -0.000000738 21 6 0.000000281 -0.000001595 -0.000000569 22 6 0.000000454 -0.000000929 -0.000000547 23 6 0.000001148 0.000000138 -0.000000076 24 6 0.000001356 0.000000730 0.000000127 25 6 0.000001237 0.000000213 -0.000000193 26 6 0.000000099 0.000000307 0.000000129 27 6 0.000000290 0.000001506 0.000000665 28 6 0.000000608 0.000001873 0.000000551 29 6 0.000000141 0.000001150 0.000000503 30 6 -0.000000533 0.000000149 0.000000248 31 6 -0.000000355 -0.000000310 -0.000000012 32 1 -0.000002824 0.000002907 0.000002021 33 1 -0.000002551 0.000000806 0.000001213 34 1 0.000000460 0.000000490 0.000000135 35 1 0.000000164 -0.000001750 -0.000000712 36 1 -0.000000078 -0.000003266 -0.000001418 37 1 -0.000000300 -0.000002315 -0.000000827 38 1 0.000000017 -0.000001250 -0.000000605 39 1 0.000001815 0.000001595 0.000000108 40 1 0.000001590 0.000000541 -0.000000217 41 1 0.000000866 0.000002018 0.000000578 42 1 0.000000135 0.000001541 0.000000568 43 1 -0.000000801 -0.000000425 0.000000021 44 1 -0.000001832 -0.000000925 0.000000211 45 1 -0.000001470 -0.000000631 0.000000174 46 1 0.000002290 -0.000000193 -0.000000704 47 1 0.000002327 -0.000001642 -0.000001326 48 1 0.000001934 -0.000000630 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000090 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 3.00D-11 DEPred=-5.42D-11 R=-5.54D-01 Trust test=-5.54D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.86418470D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51481 0.48519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.266516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947375 6.664815 2 9 0 -2.011681 10.803060 2.889762 3 9 0 2.350258 9.529775 -0.057533 4 8 0 1.107035 8.410693 4.442012 5 7 0 1.134220 11.170556 5.057571 6 7 0 2.182587 10.901254 5.861202 7 7 0 2.702052 12.555229 4.412906 8 7 0 -0.483030 7.355946 6.490644 9 7 0 3.712644 4.225118 12.039498 10 6 0 3.095517 11.755724 5.439674 11 6 0 1.462541 12.152715 4.199072 12 6 0 -0.086750 10.392901 5.137863 13 6 0 -0.045008 9.172793 4.182605 14 6 0 -1.330222 8.307882 4.366045 15 6 0 -1.303492 7.079294 3.446902 16 6 0 -1.463208 7.860775 5.798679 17 6 0 -2.194704 7.255903 8.035755 18 6 0 -0.875986 7.013157 7.769641 19 6 0 2.938068 4.698407 11.320598 20 6 0 0.107490 6.424506 8.696826 21 6 0 -0.142967 6.372160 10.074306 22 6 0 0.779620 5.803991 10.938437 23 6 0 1.975772 5.285874 10.427736 24 6 0 2.242398 5.340283 9.055397 25 6 0 1.310180 5.907540 8.199313 26 6 0 0.060979 9.664508 2.744027 27 6 0 1.175193 9.353315 1.965698 28 6 0 1.265685 9.842699 0.671715 29 6 0 0.286421 10.641194 0.103395 30 6 0 -0.830069 10.957696 0.870893 31 6 0 -0.920390 10.467514 2.162835 32 1 0 4.075862 11.808446 5.891484 33 1 0 0.775080 12.536828 3.457769 34 1 0 0.974043 7.975502 5.303723 35 1 0 -2.195509 8.928133 4.118696 36 1 0 -2.751222 7.051373 8.938302 37 1 0 -1.057046 6.792773 10.479332 38 1 0 0.584434 5.766596 12.004078 39 1 0 3.171389 4.937494 8.667973 40 1 0 1.505816 5.947182 7.134046 41 1 0 1.965566 8.736564 2.373474 42 1 0 0.399756 11.002876 -0.911427 43 1 0 -1.629393 11.578481 0.483747 44 1 0 -0.934976 11.038171 4.903593 45 1 0 -0.171381 10.052851 6.171523 46 1 0 -0.415524 6.478924 3.655503 47 1 0 -2.191323 6.465056 3.611128 48 1 0 -1.283033 7.385925 2.398728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828155 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660595 4.226025 4.800401 0.000000 5 N 5.455254 3.838117 5.507740 2.827808 0.000000 6 N 5.987390 5.141107 6.077869 3.061668 1.348117 7 N 7.641784 5.254459 5.409432 4.440958 2.188837 8 N 2.555513 5.213991 7.458664 2.799587 4.384113 9 N 9.343841 12.639417 13.279068 9.057043 10.180112 10 C 7.260220 5.787322 5.977420 4.017291 2.082093 11 C 6.584123 3.950453 5.078044 3.766714 1.345158 12 C 4.072507 2.987900 5.803114 2.416295 1.449815 13 C 4.022191 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882771 2.440607 3.840129 15 C 3.723263 3.831236 5.624572 2.928055 5.027437 16 C 1.734138 4.173686 7.184935 2.957888 4.272064 17 C 1.716966 6.252765 9.556594 5.014978 5.939346 18 C 2.539539 6.282228 8.832138 4.118081 5.355392 19 C 8.188734 11.525875 12.375359 8.027994 9.185211 20 C 3.984525 7.575262 9.555705 4.800777 6.068224 21 C 4.696682 8.645382 10.901415 6.118893 7.058572 22 C 6.071701 9.877409 11.715790 7.007541 7.969338 23 C 6.755381 10.156779 11.317765 6.807943 8.011016 24 C 6.293533 9.271147 10.030402 5.656835 7.155610 25 C 4.977564 7.949352 9.076224 4.519330 6.131952 26 C 5.240793 2.369273 3.620454 2.355725 2.961843 27 C 6.417435 3.621024 2.346354 2.650531 3.586603 28 C 7.575735 4.072242 1.343883 4.036205 4.584345 29 C 7.801795 3.615427 2.349590 4.946933 5.053993 30 C 6.868858 2.344345 3.607687 4.795049 4.629472 31 C 5.549000 1.353487 4.062822 3.679078 3.618727 32 H 8.065499 6.861437 6.600065 4.739159 3.123391 33 H 6.732153 3.330859 4.886808 4.254870 2.134255 34 H 4.165825 4.768316 5.749157 0.974487 3.208523 35 H 2.834385 2.249316 6.202165 3.358433 4.122747 36 H 2.452842 7.155900 10.634501 6.078693 6.864722 37 H 4.417749 8.636857 11.407297 6.614389 7.304939 38 H 6.771130 10.732033 12.757825 8.028026 8.818107 39 H 7.120633 9.729172 9.894330 5.846658 7.485728 40 H 4.918511 7.346174 8.078791 3.670825 5.633247 41 H 6.582532 4.511701 2.585917 2.263209 3.717503 42 H 8.834253 4.505995 2.589134 5.989905 6.016351 43 H 7.291721 2.556625 4.508636 5.761144 5.359461 44 H 4.094879 2.295667 6.138467 3.359539 2.079136 45 H 3.531262 3.836596 6.740430 2.705964 2.048108 46 H 4.207402 4.672497 5.544716 2.582347 5.136041 47 H 3.481070 4.401240 6.593749 3.918550 5.940805 48 H 4.619221 3.528293 4.881609 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480058 6.441606 0.000000 9 N 9.224056 11.339178 7.628601 0.000000 10 C 1.319563 1.359513 5.767893 10.032375 0.000000 11 C 2.201658 1.320655 5.660878 11.374623 2.088853 12 C 2.435474 3.602588 3.348156 10.005474 3.474939 13 C 3.281379 4.363514 2.969821 10.016497 4.256132 14 C 4.615290 5.856739 2.477465 10.048947 5.712046 15 C 5.708676 6.852986 3.164500 10.350877 6.722457 16 C 4.747657 6.427103 1.301697 8.885677 6.006787 17 C 6.097372 8.073792 2.308074 7.753216 7.414477 18 C 5.302293 7.401661 1.381215 6.860055 6.610108 19 C 8.297655 10.464300 6.488058 1.157923 9.187806 20 C 5.691051 7.916406 2.466482 5.385898 6.925260 21 C 6.608414 8.853018 3.731771 4.830891 7.807071 22 C 7.329988 9.584233 4.877061 3.508247 8.427509 23 C 7.240753 9.463043 5.082480 2.596094 8.245820 24 C 6.413334 8.591825 4.250744 3.508571 7.413444 25 C 5.582565 7.775985 2.869326 4.832122 6.708524 26 C 3.968318 4.256371 4.434246 11.372221 4.565975 27 C 4.311138 4.309568 5.216735 11.585271 4.639798 28 C 5.375130 4.839160 6.565202 12.913997 5.453566 29 C 6.067571 5.298178 7.223701 13.977682 6.132624 30 C 5.829449 5.251080 6.683909 13.809474 6.076252 31 C 4.847114 4.747995 5.348183 12.569048 5.340849 32 H 2.099620 2.152030 6.400566 9.769179 1.080735 33 H 3.229964 2.150778 6.133735 12.302840 3.150000 34 H 3.214248 4.975286 1.978810 8.181441 4.336960 35 H 5.108548 6.101515 3.321218 10.943661 6.142900 36 H 6.973708 8.972727 3.350893 7.706276 8.279835 37 H 6.978679 9.172690 4.068942 5.637102 8.202001 38 H 8.164173 10.401718 5.836392 3.487564 9.233991 39 H 6.664993 8.738178 4.893307 3.488211 7.544265 40 H 5.159553 7.245817 2.520732 5.647925 6.255974 41 H 4.110624 4.391343 4.985259 10.809137 4.449011 42 H 7.004093 6.004905 8.298798 14.987984 6.940489 43 H 6.626224 5.929059 7.431470 14.701860 6.849628 44 H 3.264194 3.971172 4.035066 10.905925 4.128818 45 H 2.521359 4.196575 2.733544 9.136808 3.756062 46 H 5.583216 6.871275 2.968459 9.613157 6.584475 47 H 6.623729 7.853545 3.464615 10.531456 7.699704 48 H 6.029659 6.830777 4.169493 11.308931 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827203 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956853 2.518805 1.506662 2.483360 17 C 7.216256 4.762563 4.810658 3.914175 4.677930 18 C 6.680773 4.355665 4.268651 3.669756 4.344331 19 C 10.414414 8.933253 8.936992 8.922579 9.254974 20 C 7.407991 5.334051 5.287204 4.936576 5.475520 21 C 8.397074 6.366945 6.524207 6.143357 6.765304 22 C 9.283950 7.446835 7.594084 7.342836 7.879648 23 C 9.285105 7.636654 7.628457 7.536991 7.918458 24 C 8.402458 6.804480 6.607910 6.600022 6.859498 25 C 7.418042 5.607348 5.350921 5.237108 5.548846 26 C 3.205106 2.506558 1.523983 2.531169 3.006518 27 C 3.592654 3.568735 2.536958 3.623769 3.675462 28 C 4.221039 4.698754 3.806972 4.768907 4.683881 29 C 4.521341 5.054382 4.348103 5.121335 5.137509 30 C 4.214369 4.367900 3.843128 4.414494 4.679953 31 C 3.558725 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181555 6.618660 7.568244 33 H 1.081515 2.856902 3.537607 4.810535 5.839971 34 H 4.348333 2.645111 1.931030 2.509851 3.072155 35 H 4.877061 2.762447 2.165317 1.092984 2.159909 36 H 8.138783 5.719139 5.868617 4.950110 5.679100 37 H 8.632437 6.514114 6.807165 6.304162 7.042578 38 H 10.122831 8.306509 8.554170 8.274273 8.860739 39 H 8.657404 7.269017 6.957118 7.080297 7.202184 40 H 6.864735 5.126932 4.639033 4.612791 4.771679 41 H 3.905883 3.820641 2.739645 3.875090 3.819101 42 H 5.344982 6.099399 5.431038 6.173129 6.106601 43 H 4.867590 5.044417 4.688193 5.085131 5.397146 44 H 2.736173 1.091211 2.188950 2.810632 4.234437 45 H 3.312052 1.091443 2.178593 2.765426 4.188947 46 H 6.001208 4.198179 2.769847 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169655 1.092017 48 H 5.788065 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501934 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438171 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400442 26 C 3.861023 6.236335 5.758851 10.319757 6.777580 27 C 4.886776 7.252651 6.585547 10.596700 7.417951 28 C 6.136827 8.537851 7.935592 11.944008 8.799310 29 C 6.574815 8.974326 8.560676 12.968177 9.573898 30 C 5.854474 8.179288 7.946963 12.750447 9.092527 31 C 4.506561 6.813920 6.585653 11.490645 7.752127 32 H 6.802501 8.040121 7.144443 9.017899 7.252912 33 H 5.688169 7.593797 7.199250 11.311209 8.077987 34 H 2.489645 4.245324 3.229468 7.127379 3.830097 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209918 6.601500 2.936580 37 H 4.818102 2.734926 2.724660 4.588577 2.160809 38 H 6.861880 5.068454 4.649429 2.673531 3.405619 39 H 6.185297 5.879598 4.636445 2.673578 3.405806 40 H 3.776260 4.027366 2.685752 4.597609 2.150682 41 H 4.924989 7.180643 6.337442 9.864254 6.984471 42 H 7.639957 10.041070 9.638792 13.993276 10.647319 43 H 6.488255 8.719925 8.630994 13.624774 9.850628 44 H 3.343060 5.069803 4.941502 9.816875 6.063106 45 H 2.571581 3.923279 3.505737 8.053057 4.429426 46 H 2.756875 4.791220 4.174155 8.553976 5.068673 47 H 2.695099 4.494750 4.395880 9.426963 5.581264 48 H 3.437675 5.711754 5.399199 10.229380 6.521036 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038292 9.086716 9.048661 7.955558 6.740583 27 C 8.739242 9.657341 9.422902 8.216276 7.123871 28 C 10.121149 11.043234 10.791146 9.566182 8.494244 29 C 10.854865 11.876023 11.752675 10.586021 9.433952 30 C 10.305438 11.423976 11.461918 10.391414 9.153714 31 C 8.942464 10.082146 10.175742 9.154187 7.887196 32 H 8.052808 8.508256 8.217780 7.430280 6.913447 33 H 9.089802 10.064369 10.129089 9.234540 8.167988 34 H 5.155276 6.041793 5.873080 4.756906 3.574058 35 H 6.798177 8.069729 8.394619 7.545774 6.169706 36 H 2.924864 4.245391 5.261166 5.279941 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130446 8.762334 7.500630 6.509478 42 H 11.934169 12.945732 12.796271 11.610248 10.478401 43 H 11.013358 12.183950 12.307601 11.286234 10.016517 44 H 7.009651 8.170424 8.489848 7.732988 6.498143 45 H 5.364701 6.456059 6.741639 6.029209 4.846706 46 H 6.425474 7.411143 7.280440 6.125350 4.893949 47 H 6.780638 7.934291 8.075970 7.110771 5.798516 48 H 7.825724 8.926572 8.915996 7.805418 6.523584 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533737 5.463821 6.245578 7.016004 7.070945 33 H 3.044600 3.538519 3.906548 3.883818 3.429590 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287386 8.326637 9.605389 10.008480 9.166967 37 H 8.326571 9.166309 10.530265 11.147884 10.474741 38 H 10.060630 10.676264 12.062386 12.863777 12.365118 39 H 8.192219 8.270717 9.572507 10.686778 10.632448 40 H 5.931133 6.198619 7.549466 8.541120 8.353963 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990335 4.917403 4.969034 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347505 3.694313 4.800462 5.516765 5.290114 47 H 4.007646 4.731058 5.656813 5.990287 5.435597 48 H 2.667872 3.178210 3.938817 4.281182 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376790 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965703 4.924716 0.000000 35 H 2.796607 7.125242 4.720583 3.515374 0.000000 36 H 7.805697 8.861259 8.518290 5.285997 5.201889 37 H 9.093212 8.517750 9.254902 5.684285 6.805406 38 H 11.009685 9.276735 10.904668 7.065820 8.938828 39 H 9.467871 7.465718 9.520420 5.037459 8.088554 40 H 7.143725 6.519472 7.581057 2.783333 5.628340 41 H 3.371838 5.125056 4.127342 3.185702 4.516308 42 H 3.388287 7.774464 4.645831 6.937066 6.028440 43 H 2.134542 7.864250 3.942680 6.556791 4.534058 44 H 2.799574 5.165050 2.694563 3.631032 2.580168 45 H 4.099089 4.604303 3.798735 2.525956 3.094541 46 H 4.288566 7.319561 6.176961 2.624361 3.062927 47 H 4.442127 8.545727 6.759400 3.894337 2.514834 48 H 3.111808 7.776618 5.647052 3.725720 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304751 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294352 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479221 0.000000 41 H 8.257416 8.866760 10.172353 7.450346 5.536702 42 H 11.070690 12.230970 13.937826 11.672005 9.566245 43 H 9.655709 11.096950 13.091870 11.581527 9.261077 44 H 5.955853 7.009078 8.973014 8.261419 6.070465 45 H 4.829029 5.474462 7.277496 6.601004 4.538277 46 H 5.804408 6.861100 8.438367 6.353488 4.009309 47 H 5.388510 6.968946 8.867597 7.527536 5.133028 48 H 6.710703 8.105495 9.918286 8.070943 5.680748 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522801 6.479789 6.126908 4.755449 4.377548 47 H 4.896045 6.910789 6.020249 4.915511 4.848511 48 H 3.518275 5.183747 4.622191 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933442997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000028 -0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3309 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2945 2737. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000349 -0.000002970 -0.000001251 2 9 -0.000001005 -0.000001319 -0.000000295 3 9 0.000001123 0.000002899 0.000000843 4 8 0.000000440 0.000000839 0.000000241 5 7 -0.000002197 0.000000943 0.000000749 6 7 -0.000001873 0.000001292 0.000001328 7 7 -0.000003078 0.000002120 0.000001782 8 7 0.000000733 -0.000000912 -0.000000739 9 7 0.000001304 0.000001186 0.000000173 10 6 -0.000002593 0.000002339 0.000001633 11 6 -0.000002398 0.000001197 0.000001079 12 6 -0.000001574 -0.000000353 0.000000304 13 6 -0.000000069 0.000000050 -0.000000110 14 6 0.000000565 -0.000001109 -0.000000509 15 6 0.000001821 -0.000000881 -0.000000894 16 6 -0.000000016 -0.000001418 -0.000001101 17 6 0.000000202 -0.000002594 -0.000001250 18 6 0.000000231 -0.000001706 -0.000000059 19 6 0.000001116 0.000000823 -0.000000030 20 6 0.000000682 -0.000000896 -0.000000626 21 6 0.000000217 -0.000001443 -0.000000703 22 6 0.000000323 -0.000000851 -0.000000476 23 6 0.000000967 0.000000173 -0.000000134 24 6 0.000001386 0.000000691 -0.000000118 25 6 0.000001154 0.000000191 -0.000000245 26 6 0.000000060 0.000000451 0.000000033 27 6 0.000000336 0.000001548 0.000000598 28 6 0.000000503 0.000001821 0.000000765 29 6 0.000000123 0.000001197 0.000000373 30 6 -0.000000528 0.000000125 0.000000242 31 6 -0.000000285 -0.000000400 0.000000144 32 1 -0.000002855 0.000002945 0.000002029 33 1 -0.000002543 0.000000770 0.000001116 34 1 0.000000548 0.000000579 0.000000076 35 1 0.000000164 -0.000001779 -0.000000724 36 1 0.000000058 -0.000003285 -0.000001404 37 1 -0.000000253 -0.000002273 -0.000000865 38 1 0.000000054 -0.000001280 -0.000000557 39 1 0.000001839 0.000001534 0.000000120 40 1 0.000001549 0.000000538 -0.000000230 41 1 0.000000860 0.000002070 0.000000571 42 1 0.000000126 0.000001526 0.000000564 43 1 -0.000000836 -0.000000447 0.000000012 44 1 -0.000001803 -0.000000922 0.000000181 45 1 -0.000001468 -0.000000552 0.000000199 46 1 0.000002272 -0.000000195 -0.000000732 47 1 0.000002314 -0.000001631 -0.000001331 48 1 0.000001957 -0.000000631 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001257 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 0.000000073 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.32D-11 DEPred=-4.27D-11 R= 5.44D-01 Trust test= 5.44D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.53270024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52913 0.47087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 -0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00034 0.00000 0.00000 -0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.572435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947394 6.664821 2 9 0 -2.011683 10.803052 2.889758 3 9 0 2.350264 9.529781 -0.057529 4 8 0 1.107038 8.410699 4.442016 5 7 0 1.134211 11.170563 5.057571 6 7 0 2.182578 10.901267 5.861205 7 7 0 2.702040 12.555239 4.412905 8 7 0 -0.483030 7.355941 6.490642 9 7 0 3.712638 4.225097 12.039491 10 6 0 3.095506 11.755739 5.439676 11 6 0 1.462530 12.152721 4.199070 12 6 0 -0.086756 10.392903 5.137863 13 6 0 -0.045007 9.172794 4.182605 14 6 0 -1.330218 8.307878 4.366044 15 6 0 -1.303480 7.079287 3.446904 16 6 0 -1.463205 7.860775 5.798678 17 6 0 -2.194698 7.255921 8.035761 18 6 0 -0.875984 7.013161 7.769643 19 6 0 2.938064 4.698390 11.320593 20 6 0 0.107490 6.424505 8.696826 21 6 0 -0.142957 6.372175 10.074308 22 6 0 0.779628 5.804000 10.938438 23 6 0 1.975769 5.285862 10.427733 24 6 0 2.242386 5.340255 9.055391 25 6 0 1.310170 5.907518 8.199308 26 6 0 0.060981 9.664508 2.744027 27 6 0 1.175197 9.353319 1.965701 28 6 0 1.265690 9.842702 0.671717 29 6 0 0.286424 10.641193 0.103395 30 6 0 -0.830069 10.957691 0.870890 31 6 0 -0.920390 10.467510 2.162833 32 1 0 4.075850 11.808465 5.891487 33 1 0 0.775069 12.536830 3.457765 34 1 0 0.974045 7.975504 5.303725 35 1 0 -2.195507 8.928124 4.118690 36 1 0 -2.751214 7.051400 8.938311 37 1 0 -1.057028 6.792805 10.479337 38 1 0 0.584449 5.766618 12.004080 39 1 0 3.171368 4.937450 8.667964 40 1 0 1.505798 5.947147 7.134040 41 1 0 1.965571 8.736571 2.373479 42 1 0 0.399759 11.002874 -0.911427 43 1 0 -1.629395 11.578473 0.483743 44 1 0 -0.934984 11.038169 4.903591 45 1 0 -0.171386 10.052854 6.171522 46 1 0 -0.415510 6.478921 3.655510 47 1 0 -2.191309 6.465046 3.611129 48 1 0 -1.283018 7.385915 2.398730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828145 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660592 4.226025 4.800402 0.000000 5 N 5.455237 3.838116 5.507740 2.827808 0.000000 6 N 5.987373 5.141107 6.077870 3.061669 1.348118 7 N 7.641766 5.254458 5.409429 4.440956 2.188837 8 N 2.555512 5.213993 7.458664 2.799589 4.384120 9 N 9.343840 12.639421 13.279067 9.057044 10.180127 10 C 7.260203 5.787321 5.977418 4.017290 2.082093 11 C 6.584106 3.950451 5.078042 3.766713 1.345158 12 C 4.072490 2.987900 5.803114 2.416295 1.449815 13 C 4.022184 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723273 3.831239 5.624573 2.928054 5.027437 16 C 1.734138 4.173685 7.184935 2.957888 4.272062 17 C 1.716966 6.252758 9.556593 5.014976 5.939333 18 C 2.539539 6.282226 8.832138 4.118081 5.355391 19 C 8.188733 11.525879 12.375359 8.027996 9.185225 20 C 3.984525 7.575263 9.555705 4.800778 6.068229 21 C 4.696683 8.645379 10.901410 6.118888 7.058565 22 C 6.071702 9.877408 11.715785 7.007537 7.969336 23 C 6.755381 10.156782 11.317765 6.807944 8.011027 24 C 6.293532 9.271154 10.030407 5.656843 7.155635 25 C 4.977563 7.949358 9.076230 4.519339 6.131975 26 C 5.240788 2.369273 3.620454 2.355725 2.961843 27 C 6.417432 3.621024 2.346354 2.650531 3.586603 28 C 7.575732 4.072242 1.343883 4.036205 4.584345 29 C 7.801790 3.615427 2.349590 4.946933 5.053993 30 C 6.868852 2.344345 3.607688 4.795049 4.629472 31 C 5.548993 1.353488 4.062822 3.679077 3.618726 32 H 8.065482 6.861436 6.600063 4.739159 3.123391 33 H 6.732136 3.330857 4.886806 4.254869 2.134255 34 H 4.165822 4.768316 5.749156 0.974487 3.208527 35 H 2.834384 2.249316 6.202164 3.358433 4.122748 36 H 2.452842 7.155892 10.634500 6.078690 6.864705 37 H 4.417751 8.636849 11.407288 6.614379 7.304919 38 H 6.771130 10.732029 12.757817 8.028019 8.818098 39 H 7.120632 9.729182 9.894339 5.846671 7.485763 40 H 4.918509 7.346184 8.078802 3.670843 5.633283 41 H 6.582530 4.511700 2.585917 2.263209 3.717503 42 H 8.834250 4.505995 2.589134 5.989905 6.016351 43 H 7.291714 2.556625 4.508636 5.761144 5.359460 44 H 4.094858 2.295667 6.138468 3.359539 2.079136 45 H 3.531243 3.836596 6.740430 2.705963 2.048108 46 H 4.207412 4.672500 5.544719 2.582346 5.136041 47 H 3.481087 4.401243 6.593750 3.918549 5.940805 48 H 4.619231 3.528298 4.881609 3.307199 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480066 6.441612 0.000000 9 N 9.224074 11.339197 7.628600 0.000000 10 C 1.319563 1.359513 5.767900 10.032396 0.000000 11 C 2.201658 1.320655 5.660884 11.374639 2.088853 12 C 2.435474 3.602588 3.348161 10.005483 3.474939 13 C 3.281380 4.363512 2.969824 10.016500 4.256132 14 C 4.615291 5.856738 2.477464 10.048945 5.712046 15 C 5.708676 6.852984 3.164493 10.350864 6.722456 16 C 4.747656 6.427101 1.301697 8.885677 6.006786 17 C 6.097359 8.073779 2.308074 7.753217 7.414464 18 C 5.302292 7.401660 1.381215 6.860055 6.610107 19 C 8.297672 10.464317 6.488057 1.157923 9.187826 20 C 5.691057 7.916411 2.466482 5.385898 6.925267 21 C 6.608406 8.853010 3.731770 4.830890 7.807062 22 C 7.329985 9.584230 4.877060 3.508247 8.427506 23 C 7.240767 9.463058 5.082480 2.596094 8.245837 24 C 6.413365 8.591854 4.250744 3.508571 7.413477 25 C 5.582594 7.776011 2.869327 4.832121 6.708553 26 C 3.968318 4.256369 4.434248 11.372223 4.565974 27 C 4.311139 4.309565 5.216736 11.585272 4.639797 28 C 5.375131 4.839158 6.565203 12.913997 5.453565 29 C 6.067572 5.298175 7.223702 13.977683 6.132623 30 C 5.829449 5.251078 6.683910 13.809477 6.076251 31 C 4.847114 4.747993 5.348184 12.569051 5.340848 32 H 2.099620 2.152030 6.400573 9.769204 1.080735 33 H 3.229964 2.150778 6.133740 12.302854 3.150000 34 H 3.214253 4.975289 1.978812 8.181442 4.336964 35 H 5.108550 6.101515 3.321219 10.943662 6.142901 36 H 6.973691 8.972710 3.350893 7.706276 8.279818 37 H 6.978657 9.172668 4.068941 5.637102 8.201977 38 H 8.164162 10.401707 5.836391 3.487565 9.233979 39 H 6.665037 8.738222 4.893307 3.488211 7.544313 40 H 5.159597 7.245857 2.520733 5.647924 6.256019 41 H 4.110625 4.391340 4.985260 10.809137 4.449010 42 H 7.004093 6.004902 8.298799 14.987985 6.940488 43 H 6.626224 5.929057 7.431472 14.701863 6.849627 44 H 3.264193 3.971173 4.035070 10.905934 4.128819 45 H 2.521359 4.196575 2.733550 9.136819 3.756062 46 H 5.583216 6.871274 2.968450 9.613141 6.584473 47 H 6.623729 7.853544 3.464607 10.531441 7.699703 48 H 6.029659 6.830776 4.169487 11.308918 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339596 1.550138 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827203 3.914053 2.551035 1.534591 0.000000 16 C 5.435023 2.956850 2.518804 1.506661 2.483360 17 C 7.216243 4.762551 4.810653 3.914175 4.677935 18 C 6.680772 4.355663 4.268651 3.669756 4.344329 19 C 10.414429 8.933262 8.936995 8.922577 9.254963 20 C 7.407996 5.334054 5.287205 4.936575 5.475514 21 C 8.397066 6.366939 6.524203 6.143355 6.765301 22 C 9.283948 7.446833 7.594082 7.342835 7.879643 23 C 9.285117 7.636661 7.628460 7.536989 7.918448 24 C 8.402483 6.804497 6.607917 6.600020 6.859484 25 C 7.418065 5.607364 5.350929 5.237108 5.548834 26 C 3.205104 2.506559 1.523983 2.531170 3.006519 27 C 3.592652 3.568736 2.536958 3.623769 3.675463 28 C 4.221037 4.698754 3.806972 4.768907 4.683883 29 C 4.521339 5.054382 4.348103 5.121335 5.137511 30 C 4.214367 4.367900 3.843128 4.414494 4.679955 31 C 3.558723 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181554 6.618660 7.568243 33 H 1.081515 2.856902 3.537606 4.810534 5.839970 34 H 4.348335 2.645113 1.931031 2.509850 3.072150 35 H 4.877061 2.762448 2.165317 1.092984 2.159909 36 H 8.138766 5.719125 5.868612 4.950110 5.679107 37 H 8.632417 6.514099 6.807156 6.304160 7.042579 38 H 10.122821 8.306502 8.554164 8.274271 8.860736 39 H 8.657441 7.269041 6.957130 7.080296 7.202166 40 H 6.864770 5.126958 4.639048 4.612791 4.771661 41 H 3.905881 3.820641 2.739645 3.875090 3.819100 42 H 5.344980 6.099399 5.431038 6.173129 6.106603 43 H 4.867588 5.044417 4.688193 5.085131 5.397149 44 H 2.736174 1.091211 2.188950 2.810632 4.234438 45 H 3.312053 1.091443 2.178593 2.765426 4.188947 46 H 6.001208 4.198178 2.769847 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169655 1.092017 48 H 5.788065 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455015 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861022 6.236332 5.758851 10.319759 6.777581 27 C 4.886776 7.252648 6.585547 10.596701 7.417951 28 C 6.136826 8.537849 7.935592 11.944008 8.799311 29 C 6.574814 8.974323 8.560676 12.968178 9.573899 30 C 5.854472 8.179284 7.946963 12.750449 9.092528 31 C 4.506560 6.813916 6.585652 11.490647 7.752128 32 H 6.802500 8.040108 7.144443 9.017921 7.252919 33 H 5.688166 7.593784 7.199248 11.311222 8.077991 34 H 2.489645 4.245322 3.229468 7.127380 3.830098 35 H 2.120816 4.259074 4.328704 9.803652 5.703616 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734928 2.724660 4.588577 2.160808 38 H 6.861880 5.068455 4.649429 2.673531 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776260 4.027364 2.685751 4.597609 2.150682 41 H 4.924989 7.180641 6.337442 9.864254 6.984471 42 H 7.639957 10.041068 9.638792 13.993278 10.647319 43 H 6.488254 8.719920 8.630993 13.624777 9.850629 44 H 3.343057 5.069790 4.941500 9.816883 6.063108 45 H 2.571579 3.923265 3.505735 8.053067 4.429430 46 H 2.756875 4.791225 4.174151 8.553961 5.068664 47 H 2.695100 4.494759 4.395878 9.426949 5.581257 48 H 3.437675 5.711758 5.399197 10.229368 6.521030 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038288 9.086713 9.048662 7.955565 6.740590 27 C 8.739237 9.657337 9.422903 8.216282 7.123878 28 C 10.121144 11.043230 10.791146 9.566188 8.494250 29 C 10.854860 11.876020 11.752677 10.586027 9.433958 30 C 10.305435 11.423973 11.461920 10.391421 9.153720 31 C 8.942461 10.082144 10.175744 9.154193 7.887202 32 H 8.052799 8.508254 8.217798 7.430317 6.913480 33 H 9.089795 10.064367 10.129099 9.234561 8.168007 34 H 5.155271 6.041789 5.873081 4.756914 3.574067 35 H 6.798178 8.069730 8.394619 7.545775 6.169706 36 H 2.924866 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327006 9.130441 8.762334 7.500636 6.509485 42 H 11.934165 12.945728 12.796272 11.610254 10.478406 43 H 11.013355 12.183948 12.307603 11.286240 10.016523 44 H 7.009645 8.170422 8.489856 7.733004 6.498157 45 H 5.364694 6.456057 6.741648 6.029228 4.846724 46 H 6.425469 7.411134 7.280426 6.125332 4.893933 47 H 6.780638 7.934286 8.075958 7.110752 5.798498 48 H 7.825721 8.926566 8.915986 7.805405 6.523572 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533736 5.463820 6.245577 7.016003 7.070944 33 H 3.044598 3.538517 3.906545 3.883815 3.429587 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065928 36 H 7.287381 8.326634 9.605387 10.008476 9.166962 37 H 8.326563 9.166300 10.530256 11.147876 10.474733 38 H 10.060624 10.676257 12.062380 12.863771 12.365113 39 H 8.192230 8.270728 9.572517 10.686788 10.632458 40 H 5.931145 6.198632 7.549478 8.541131 8.353973 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417499 46 H 3.347508 3.694316 4.800466 5.516769 5.290118 47 H 4.007646 4.731059 5.656814 5.990289 5.435599 48 H 2.667873 3.178209 3.938818 4.281185 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376789 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965707 4.924718 0.000000 35 H 2.796606 7.125243 4.720583 3.515374 0.000000 36 H 7.805691 8.861241 8.518274 5.285995 5.201889 37 H 9.093204 8.517725 9.254884 5.684276 6.805406 38 H 11.009681 9.276722 10.904659 7.065814 8.938828 39 H 9.467882 7.465773 9.520452 5.037471 8.088555 40 H 7.143736 6.519521 7.581087 2.783352 5.628340 41 H 3.371838 5.125055 4.127340 3.185701 4.516307 42 H 3.388287 7.774463 4.645828 6.937066 6.028439 43 H 2.134542 7.864249 3.942677 6.556791 4.534057 44 H 2.799575 5.165051 2.694565 3.631034 2.580170 45 H 4.099089 4.604303 3.798736 2.525959 3.094543 46 H 4.288569 7.319559 6.176960 2.624354 3.062927 47 H 4.442129 8.545726 6.759399 3.894333 2.514834 48 H 3.111811 7.776617 5.647052 3.725714 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304756 0.000000 38 H 4.709167 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257414 8.866751 10.172345 7.450357 5.536716 42 H 11.070687 12.230961 13.937819 11.672015 9.566255 43 H 9.655703 11.096942 13.091865 11.581537 9.261086 44 H 5.955836 7.009062 8.973008 8.261441 6.070487 45 H 4.829012 5.474445 7.277488 6.601030 4.538305 46 H 5.804415 6.861099 8.438360 6.353466 4.009287 47 H 5.388522 6.968952 8.867596 7.527512 5.133003 48 H 6.710709 8.105496 9.918282 8.070926 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522802 6.479793 6.126912 4.755449 4.377546 47 H 4.896045 6.910791 6.020251 4.915512 4.848511 48 H 3.518273 5.183750 4.622196 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934309721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3383 666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3110 1504. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000053 -0.000002951 -0.000001232 2 9 -0.000000957 -0.000001339 -0.000000254 3 9 0.000001056 0.000002892 0.000000900 4 8 0.000000480 0.000000842 0.000000181 5 7 -0.000001999 0.000000880 0.000000987 6 7 -0.000002023 0.000001190 0.000000982 7 7 -0.000002898 0.000002208 0.000001784 8 7 0.000000530 -0.000000800 -0.000000507 9 7 0.000001271 0.000001273 0.000000149 10 6 -0.000002717 0.000002371 0.000001697 11 6 -0.000002465 0.000001082 0.000001192 12 6 -0.000001461 -0.000000264 0.000000360 13 6 -0.000000149 -0.000000012 0.000000011 14 6 0.000000560 -0.000001066 -0.000000605 15 6 0.000001826 -0.000000834 -0.000000849 16 6 0.000000615 -0.000001750 -0.000000635 17 6 0.000000155 -0.000002669 -0.000001170 18 6 0.000000477 -0.000001520 -0.000000860 19 6 0.000001177 0.000000728 0.000000030 20 6 0.000000651 -0.000000902 -0.000000624 21 6 0.000000145 -0.000001488 -0.000000636 22 6 0.000000375 -0.000000890 -0.000000471 23 6 0.000000992 0.000000186 -0.000000232 24 6 0.000001386 0.000000731 -0.000000015 25 6 0.000001199 0.000000223 -0.000000300 26 6 -0.000000034 0.000000419 0.000000219 27 6 0.000000585 0.000001455 0.000000404 28 6 0.000000489 0.000001886 0.000000620 29 6 0.000000110 0.000001183 0.000000448 30 6 -0.000000401 0.000000110 0.000000173 31 6 -0.000000577 -0.000000187 0.000000003 32 1 -0.000002818 0.000002936 0.000002001 33 1 -0.000002623 0.000000841 0.000001036 34 1 0.000000481 0.000000560 0.000000138 35 1 0.000000126 -0.000001705 -0.000000784 36 1 -0.000000006 -0.000003305 -0.000001377 37 1 -0.000000289 -0.000002320 -0.000000877 38 1 0.000000031 -0.000001318 -0.000000540 39 1 0.000001835 0.000001595 0.000000131 40 1 0.000001533 0.000000568 -0.000000176 41 1 0.000000875 0.000002022 0.000000595 42 1 0.000000126 0.000001516 0.000000611 43 1 -0.000000791 -0.000000457 0.000000053 44 1 -0.000001884 -0.000000894 0.000000130 45 1 -0.000001473 -0.000000575 0.000000175 46 1 0.000002289 -0.000000204 -0.000000718 47 1 0.000002289 -0.000001639 -0.000001328 48 1 0.000001955 -0.000000608 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000054 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -4.09D-12 DEPred=-1.57D-11 R= 2.60D-01 Trust test= 2.60D-01 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.45629302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06799 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 -0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12096 -0.00000 0.00000 -0.00001 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23657 0.00000 0.00000 -0.00002 -0.00002 1.23655 D6 -0.88326 -0.00000 0.00000 -0.00002 -0.00002 -0.88329 D7 -2.98143 -0.00000 0.00000 -0.00002 -0.00002 -2.98145 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.485056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963077 7.947320 6.664794 2 9 0 -2.011667 10.803086 2.889785 3 9 0 2.350238 9.529768 -0.057544 4 8 0 1.107026 8.410665 4.441997 5 7 0 1.134244 11.170528 5.057574 6 7 0 2.182622 10.901202 5.861183 7 7 0 2.702078 12.555197 4.412906 8 7 0 -0.483037 7.355950 6.490642 9 7 0 3.712666 4.225208 12.039524 10 6 0 3.095553 11.755672 5.439655 11 6 0 1.462560 12.152697 4.199085 12 6 0 -0.086732 10.392882 5.137873 13 6 0 -0.045009 9.172781 4.182603 14 6 0 -1.330233 8.307885 4.366043 15 6 0 -1.303524 7.079305 3.446887 16 6 0 -1.463218 7.860764 5.798672 17 6 0 -2.194724 7.255851 8.035735 18 6 0 -0.875998 7.013138 7.769633 19 6 0 2.938084 4.698476 11.320618 20 6 0 0.107484 6.424506 8.696823 21 6 0 -0.142994 6.372129 10.074298 22 6 0 0.779600 5.803982 10.938436 23 6 0 1.975780 5.285918 10.427748 24 6 0 2.242427 5.340357 9.055414 25 6 0 1.310201 5.907593 8.199322 26 6 0 0.060977 9.664508 2.744029 27 6 0 1.175182 9.353307 1.965692 28 6 0 1.265674 9.842701 0.671712 29 6 0 0.286418 10.641214 0.103404 30 6 0 -0.830064 10.957725 0.870911 31 6 0 -0.920385 10.467532 2.162850 32 1 0 4.075906 11.808377 5.891450 33 1 0 0.775091 12.536829 3.457800 34 1 0 0.974037 7.975480 5.303712 35 1 0 -2.195513 8.928149 4.118704 36 1 0 -2.751248 7.051301 8.938273 37 1 0 -1.057096 6.792700 10.479316 38 1 0 0.584397 5.766564 12.004073 39 1 0 3.171439 4.937609 8.667999 40 1 0 1.505854 5.947257 7.134060 41 1 0 1.965548 8.736541 2.373458 42 1 0 0.399752 11.002903 -0.911414 43 1 0 -1.629381 11.578524 0.483775 44 1 0 -0.934953 11.038161 4.903615 45 1 0 -0.171356 10.052824 6.171530 46 1 0 -0.415560 6.478923 3.655475 47 1 0 -2.191360 6.465075 3.611114 48 1 0 -1.283069 7.385946 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828174 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660606 4.226025 4.800400 0.000000 5 N 5.455297 3.838109 5.507737 2.827812 0.000000 6 N 5.987439 5.141099 6.077850 3.061662 1.348118 7 N 7.641826 5.254445 5.409431 4.440967 2.188837 8 N 2.555513 5.213984 7.458665 2.799584 4.384095 9 N 9.343842 12.639390 13.279067 9.057032 10.180047 10 C 7.260269 5.787310 5.977403 4.017292 2.082093 11 C 6.584161 3.950440 5.078053 3.766725 1.345158 12 C 4.072545 2.987899 5.803115 2.416296 1.449815 13 C 4.022207 2.863043 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882770 2.440607 3.840129 15 C 3.723237 3.831236 5.624569 2.928056 5.027438 16 C 1.734138 4.173689 7.184935 2.957890 4.272069 17 C 1.716966 6.252774 9.556597 5.014987 5.939375 18 C 2.539539 6.282225 8.832141 4.118085 5.355392 19 C 8.188735 11.525851 12.375359 8.027985 9.185152 20 C 3.984525 7.575252 9.555707 4.800776 6.068203 21 C 4.696681 8.645377 10.901427 6.118904 7.058576 22 C 6.071700 9.877398 11.715800 7.007548 7.969325 23 C 6.755382 10.156759 11.317766 6.807935 8.010966 24 C 6.293535 9.271122 10.030393 5.656813 7.155535 25 C 4.977567 7.949330 9.076215 4.519308 6.131887 26 C 5.240805 2.369273 3.620454 2.355725 2.961839 27 C 6.417441 3.621024 2.346354 2.650530 3.586601 28 C 7.575740 4.072242 1.343883 4.036204 4.584341 29 C 7.801802 3.615427 2.349590 4.946932 5.053986 30 C 6.868869 2.344345 3.607688 4.795048 4.629464 31 C 5.549014 1.353488 4.062822 3.679077 3.618720 32 H 8.065550 6.861424 6.600039 4.739157 3.123391 33 H 6.732184 3.330845 4.886835 4.254886 2.134255 34 H 4.165838 4.768315 5.749157 0.974487 3.208517 35 H 2.834388 2.249317 6.202164 3.358433 4.122745 36 H 2.452841 7.155912 10.634504 6.078704 6.864758 37 H 4.417746 8.636861 11.407317 6.614412 7.304973 38 H 6.771127 10.732024 12.757841 8.028038 8.818107 39 H 7.120637 9.729140 9.894312 5.846624 7.485627 40 H 4.918516 7.346148 8.078771 3.670782 5.633156 41 H 6.582536 4.511701 2.585917 2.263208 3.717504 42 H 8.834260 4.505995 2.589134 5.989904 6.016344 43 H 7.291734 2.556625 4.508636 5.761144 5.359451 44 H 4.094915 2.295666 6.138472 3.359540 2.079135 45 H 3.531312 3.836598 6.740429 2.705962 2.048109 46 H 4.207378 4.672496 5.544710 2.582346 5.136043 47 H 3.481029 4.401243 6.593747 3.918550 5.940806 48 H 4.619198 3.528292 4.881609 3.307204 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480042 6.441593 0.000000 9 N 9.223981 11.339105 7.628602 0.000000 10 C 1.319563 1.359513 5.767880 10.032297 0.000000 11 C 2.201658 1.320655 5.660863 11.374557 2.088853 12 C 2.435474 3.602588 3.348134 10.005420 3.474939 13 C 3.281374 4.363515 2.969813 10.016477 4.256129 14 C 4.615289 5.856739 2.477467 10.048950 5.712045 15 C 5.708673 6.852987 3.164519 10.350915 6.722456 16 C 4.747666 6.427110 1.301697 8.885678 6.006796 17 C 6.097412 8.073824 2.308074 7.753218 7.414517 18 C 5.302300 7.401666 1.381215 6.860056 6.610116 19 C 8.297588 10.464236 6.488058 1.157923 9.187738 20 C 5.691034 7.916390 2.466482 5.385899 6.925246 21 C 6.608429 8.853029 3.731772 4.830890 7.807089 22 C 7.329982 9.584225 4.877062 3.508247 8.427506 23 C 7.240698 9.462993 5.082481 2.596094 8.245767 24 C 6.413243 8.591744 4.250744 3.508572 7.413353 25 C 5.582486 7.775919 2.869326 4.832122 6.708448 26 C 3.968305 4.256366 4.434242 11.372205 4.565963 27 C 4.311122 4.309567 5.216733 11.585263 4.639785 28 C 5.375112 4.839156 6.565201 12.913990 5.453549 29 C 6.067553 5.298165 7.223699 13.977670 6.132604 30 C 5.829433 5.251064 6.683905 13.809457 6.076233 31 C 4.847102 4.747983 5.348178 12.569028 5.340835 32 H 2.099620 2.152030 6.400554 9.769095 1.080735 33 H 3.229964 2.150778 6.133720 12.302779 3.150000 34 H 3.214235 4.975286 1.978809 8.181430 4.336953 35 H 5.108546 6.101511 3.321216 10.943657 6.142896 36 H 6.973758 8.972769 3.350893 7.706280 8.279886 37 H 6.978733 9.172736 4.068945 5.637101 8.202059 38 H 8.164186 10.401727 5.836393 3.487564 9.234008 39 H 6.664864 8.738064 4.893306 3.488212 7.544133 40 H 5.159438 7.245723 2.520732 5.647925 6.255864 41 H 4.110609 4.391350 4.985259 10.809135 4.449003 42 H 7.004074 6.004891 8.298797 14.987974 6.940467 43 H 6.626209 5.929039 7.431466 14.701839 6.849608 44 H 3.264196 3.971170 4.035042 10.905865 4.128819 45 H 2.521363 4.196576 2.733516 9.136745 3.756065 46 H 5.583212 6.871279 2.968485 9.613208 6.584474 47 H 6.623727 7.853546 3.464637 10.531507 7.699703 48 H 6.029654 6.830777 4.169510 11.308971 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755013 2.547397 1.559966 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956856 2.518806 1.506662 2.483360 17 C 7.216281 4.762584 4.810667 3.914174 4.677920 18 C 6.680773 4.355660 4.268651 3.669758 4.344340 19 C 10.414356 8.933203 8.936974 8.922582 9.255011 20 C 7.407972 5.334028 5.287197 4.936578 5.475539 21 C 8.397077 6.366940 6.524211 6.143359 6.765316 22 C 9.283936 7.446817 7.594082 7.342839 7.879668 23 C 9.285057 7.636610 7.628442 7.536993 7.918490 24 C 8.402386 6.804419 6.607884 6.600024 6.859539 25 C 7.417981 5.607292 5.350896 5.237111 5.548884 26 C 3.205107 2.506558 1.523983 2.531169 3.006517 27 C 3.592662 3.568736 2.536957 3.623768 3.675460 28 C 4.221043 4.698754 3.806972 4.768906 4.683879 29 C 4.521337 5.054382 4.348103 5.121335 5.137508 30 C 4.214359 4.367900 3.843128 4.414495 4.679952 31 C 3.558717 3.090519 2.553833 3.112252 3.643574 32 H 3.132447 4.460835 5.181550 6.618659 7.568241 33 H 1.081515 2.856902 3.537615 4.810536 5.839977 34 H 4.348333 2.645103 1.931029 2.509856 3.072168 35 H 4.877056 2.762446 2.165316 1.092984 2.159909 36 H 8.138816 5.719166 5.868629 4.950109 5.679086 37 H 8.632470 6.514133 6.807180 6.304165 7.042580 38 H 10.122831 8.306500 8.554172 8.274275 8.860755 39 H 8.657306 7.268939 6.957083 7.080299 7.202233 40 H 6.864651 5.126858 4.638996 4.612794 4.771727 41 H 3.905897 3.820642 2.739645 3.875089 3.819099 42 H 5.344978 6.099399 5.431038 6.173129 6.106600 43 H 4.867577 5.044416 4.688194 5.085133 5.397146 44 H 2.736170 1.091211 2.188950 2.810629 4.234435 45 H 3.312051 1.091443 2.178593 2.765428 4.188950 46 H 6.001214 4.198179 2.769846 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092018 48 H 5.788067 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758865 2.487234 3.722157 1.400442 26 C 3.861024 6.236342 5.758852 10.319743 6.777576 27 C 4.886776 7.252656 6.585549 10.596694 7.417950 28 C 6.136827 8.537855 7.935594 11.944002 8.799310 29 C 6.574816 8.974331 8.560678 12.968167 9.573896 30 C 5.854475 8.179295 7.946964 12.750431 9.092522 31 C 4.506563 6.813928 6.585653 11.490627 7.752121 32 H 6.802511 8.040165 7.144455 9.017827 7.252900 33 H 5.688172 7.593814 7.199247 11.311155 8.077967 34 H 2.489650 4.245334 3.229473 7.127369 3.830096 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673531 3.405619 39 H 6.185298 5.879601 4.636445 2.673579 3.405806 40 H 3.776262 4.027371 2.685754 4.597608 2.150682 41 H 4.924989 7.180647 6.337445 9.864252 6.984473 42 H 7.639958 10.041075 9.638794 13.993268 10.647317 43 H 6.488257 8.719932 8.630994 13.624755 9.850622 44 H 3.343059 5.069819 4.941492 9.816820 6.063078 45 H 2.571587 3.923308 3.505730 8.052998 4.429396 46 H 2.756876 4.791212 4.174168 8.554024 5.068700 47 H 2.695097 4.494731 4.395888 9.427011 5.581287 48 H 3.437675 5.711744 5.399207 10.229416 6.521055 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086715 9.048649 7.955538 6.740564 27 C 8.739251 9.657347 9.422898 8.216261 7.123856 28 C 10.121158 11.043240 10.791142 9.566169 8.494232 29 C 10.854870 11.876025 11.752668 10.586006 9.433938 30 C 10.305439 11.423972 11.461905 10.391395 9.153698 31 C 8.942465 10.082141 10.175727 9.154165 7.887177 32 H 8.052834 8.508259 8.217725 7.430181 6.913368 33 H 9.089799 10.064351 10.129044 9.234477 8.167934 34 H 5.155287 6.041798 5.873072 4.756884 3.574034 35 H 6.798174 8.069725 8.394615 7.545771 6.169703 36 H 2.924861 4.245391 5.261169 5.279947 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327025 9.130457 8.762334 7.500618 6.509465 42 H 11.934175 12.945734 12.796264 11.610234 10.478389 43 H 11.013357 12.183943 12.307586 11.286214 10.016500 44 H 7.009637 8.170397 8.489800 7.732926 6.498087 45 H 5.364693 6.456034 6.741586 6.029136 4.846638 46 H 6.425495 7.411173 7.280484 6.125403 4.893998 47 H 6.780648 7.934312 8.076012 7.110827 5.798567 48 H 7.825737 8.926592 8.916029 7.805459 6.523620 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533723 5.463803 6.245554 7.015979 7.070923 33 H 3.044611 3.538541 3.906570 3.883829 3.429590 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287394 8.326643 9.605394 10.008486 9.166974 37 H 8.326586 9.166328 10.530283 11.147898 10.474751 38 H 10.060634 10.676275 12.062397 12.863783 12.365118 39 H 8.192190 8.270692 9.572485 10.686755 10.632422 40 H 5.931104 6.198592 7.549444 8.541099 8.353941 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917407 4.969038 4.034870 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347503 3.694308 4.800458 5.516761 5.290111 47 H 4.007646 4.731057 5.656812 5.990287 5.435599 48 H 2.667872 3.178210 3.938817 4.281181 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376773 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965695 4.924721 0.000000 35 H 2.796608 7.125239 4.720577 3.515376 0.000000 36 H 7.805706 8.861316 8.518313 5.286009 5.201889 37 H 9.093222 8.517819 9.254923 5.684307 6.805403 38 H 11.009684 9.276761 10.904661 7.065831 8.938824 39 H 9.467842 7.465570 9.520336 5.037426 8.088551 40 H 7.143700 6.519353 7.580986 2.783287 5.628339 41 H 3.371838 5.125041 4.127369 3.185703 4.516307 42 H 3.388287 7.774436 4.645842 6.937067 6.028441 43 H 2.134542 7.864227 3.942671 6.556791 4.534060 44 H 2.799576 5.165052 2.694557 3.631024 2.580164 45 H 4.099090 4.604307 3.798732 2.525944 3.094544 46 H 4.288564 7.319558 6.176970 2.624376 3.062927 47 H 4.442128 8.545725 6.759403 3.894349 2.514835 48 H 3.111807 7.776612 5.647059 3.725733 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304742 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753632 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866783 10.172369 7.450323 5.536674 42 H 11.070696 12.230983 13.937832 11.671984 9.566226 43 H 9.655717 11.096957 13.091866 11.581500 9.261056 44 H 5.955875 7.009086 8.972996 8.261342 6.070397 45 H 4.829064 5.474483 7.277483 6.600914 4.538191 46 H 5.804395 6.861110 8.438392 6.353551 4.009371 47 H 5.388484 6.968938 8.867611 7.527606 5.133097 48 H 6.710689 8.105498 9.918302 8.070992 5.680792 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522796 6.479785 6.126906 4.755447 4.377549 47 H 4.896043 6.910789 6.020251 4.915509 4.848514 48 H 3.518275 5.183747 4.622190 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939802556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000035 -0.000026 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2284 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2833 2386. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000002981 -0.000001309 2 9 -0.000001005 -0.000001320 -0.000000242 3 9 0.000001056 0.000002910 0.000000893 4 8 0.000000438 0.000000722 0.000000370 5 7 -0.000001862 0.000000634 0.000000773 6 7 -0.000002101 0.000001561 0.000001321 7 7 -0.000002898 0.000002135 0.000001642 8 7 0.000000644 -0.000001000 -0.000000454 9 7 0.000001297 0.000001197 0.000000155 10 6 -0.000002612 0.000002142 0.000001689 11 6 -0.000002657 0.000001379 0.000001310 12 6 -0.000001470 -0.000000373 0.000000253 13 6 -0.000000075 0.000000166 0.000000077 14 6 0.000000566 -0.000001189 -0.000000657 15 6 0.000001876 -0.000000864 -0.000000852 16 6 0.000000258 -0.000001436 -0.000000822 17 6 0.000000190 -0.000002598 -0.000001042 18 6 0.000000432 -0.000001527 -0.000000829 19 6 0.000001135 0.000000814 -0.000000001 20 6 0.000000609 -0.000000937 -0.000000516 21 6 0.000000198 -0.000001398 -0.000000669 22 6 0.000000379 -0.000000909 -0.000000443 23 6 0.000000905 0.000000203 -0.000000163 24 6 0.000001358 0.000000741 -0.000000181 25 6 0.000001223 0.000000109 -0.000000280 26 6 -0.000000063 0.000000397 0.000000105 27 6 0.000000518 0.000001489 0.000000446 28 6 0.000000494 0.000001859 0.000000671 29 6 0.000000060 0.000001220 0.000000455 30 6 -0.000000385 0.000000101 0.000000132 31 6 -0.000000426 -0.000000341 0.000000034 32 1 -0.000002808 0.000002960 0.000002017 33 1 -0.000002569 0.000000824 0.000001052 34 1 0.000000525 0.000000623 -0.000000014 35 1 0.000000097 -0.000001769 -0.000000761 36 1 0.000000082 -0.000003338 -0.000001358 37 1 -0.000000281 -0.000002258 -0.000000871 38 1 0.000000044 -0.000001308 -0.000000550 39 1 0.000001858 0.000001551 0.000000130 40 1 0.000001517 0.000000570 -0.000000186 41 1 0.000000849 0.000002056 0.000000607 42 1 0.000000126 0.000001511 0.000000600 43 1 -0.000000833 -0.000000455 0.000000045 44 1 -0.000001829 -0.000000912 0.000000150 45 1 -0.000001498 -0.000000539 0.000000156 46 1 0.000002246 -0.000000184 -0.000000742 47 1 0.000002298 -0.000001619 -0.000001328 48 1 0.000001972 -0.000000619 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003338 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000042 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.91D-11 DEPred=-3.49D-11 R=-8.35D-01 Trust test=-8.35D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-3.95537429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481047D-03 Quartic linear search produced a step of -0.77296. Iteration 1 RMS(Cart)= 0.00004225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86868 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.032138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947388 6.664816 2 9 0 -2.011680 10.803062 2.889768 3 9 0 2.350252 9.529780 -0.057538 4 8 0 1.107037 8.410692 4.442009 5 7 0 1.134220 11.170553 5.057572 6 7 0 2.182589 10.901250 5.861201 7 7 0 2.702050 12.555227 4.412906 8 7 0 -0.483032 7.355938 6.490640 9 7 0 3.712642 4.225125 12.039503 10 6 0 3.095518 11.755721 5.439672 11 6 0 1.462539 12.152713 4.199074 12 6 0 -0.086750 10.392897 5.137865 13 6 0 -0.045007 9.172791 4.182603 14 6 0 -1.330219 8.307877 4.366042 15 6 0 -1.303482 7.079287 3.446901 16 6 0 -1.463207 7.860772 5.798676 17 6 0 -2.194702 7.255914 8.035756 18 6 0 -0.875987 7.013157 7.769640 19 6 0 2.938066 4.698411 11.320602 20 6 0 0.107488 6.424504 8.696825 21 6 0 -0.142969 6.372161 10.074305 22 6 0 0.779618 5.803993 10.938438 23 6 0 1.975770 5.285875 10.427738 24 6 0 2.242396 5.340280 9.055399 25 6 0 1.310177 5.907536 8.199313 26 6 0 0.060978 9.664509 2.744026 27 6 0 1.175191 9.353317 1.965695 28 6 0 1.265681 9.842704 0.671713 29 6 0 0.286417 10.641201 0.103396 30 6 0 -0.830071 10.957703 0.870897 31 6 0 -0.920391 10.467517 2.162838 32 1 0 4.075863 11.808442 5.891480 33 1 0 0.775076 12.536828 3.457773 34 1 0 0.974045 7.975496 5.303717 35 1 0 -2.195508 8.928124 4.118689 36 1 0 -2.751219 7.051392 8.938305 37 1 0 -1.057048 6.792775 10.479331 38 1 0 0.584432 5.766602 12.004079 39 1 0 3.171385 4.937489 8.667975 40 1 0 1.505813 5.947174 7.134046 41 1 0 1.965563 8.736564 2.373468 42 1 0 0.399751 11.002885 -0.911425 43 1 0 -1.629395 11.578490 0.483754 44 1 0 -0.934976 11.038166 4.903598 45 1 0 -0.171378 10.052844 6.171523 46 1 0 -0.415514 6.478918 3.655507 47 1 0 -2.191313 6.465048 3.611123 48 1 0 -1.283018 7.385916 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828144 0.000000 3 F 8.713506 5.416115 0.000000 4 O 4.660594 4.226025 4.800402 0.000000 5 N 5.455241 3.838113 5.507742 2.827807 0.000000 6 N 5.987379 5.141104 6.077870 3.061665 1.348118 7 N 7.641770 5.254454 5.409433 4.440955 2.188837 8 N 2.555513 5.213992 7.458667 2.799592 4.384116 9 N 9.343842 12.639414 13.279076 9.057045 10.180108 10 C 7.260209 5.787317 5.977421 4.017288 2.082093 11 C 6.584109 3.950448 5.078047 3.766712 1.345158 12 C 4.072493 2.987898 5.803116 2.416294 1.449815 13 C 4.022185 2.863042 4.882981 1.405451 2.479355 14 C 2.842614 2.978208 5.882769 2.440607 3.840129 15 C 3.723271 3.831246 5.624569 2.928051 5.027436 16 C 1.734138 4.173684 7.184935 2.957890 4.272062 17 C 1.716966 6.252756 9.556594 5.014979 5.939335 18 C 2.539539 6.282224 8.832142 4.118085 5.355389 19 C 8.188734 11.525872 12.375367 8.027997 9.185207 20 C 3.984525 7.575260 9.555710 4.800782 6.068222 21 C 4.696681 8.645377 10.901419 6.118896 7.058569 22 C 6.071701 9.877405 11.715795 7.007544 7.969334 23 C 6.755381 10.156777 11.317773 6.807947 8.011013 24 C 6.293534 9.271147 10.030412 5.656840 7.155611 25 C 4.977565 7.949351 9.076232 4.519336 6.131953 26 C 5.240787 2.369273 3.620454 2.355725 2.961842 27 C 6.417431 3.621024 2.346354 2.650531 3.586604 28 C 7.575730 4.072242 1.343883 4.036206 4.584346 29 C 7.801789 3.615427 2.349590 4.946933 5.053993 30 C 6.868850 2.344345 3.607688 4.795049 4.629470 31 C 5.548992 1.353487 4.062822 3.679078 3.618725 32 H 8.065488 6.861432 6.600065 4.739156 3.123391 33 H 6.732137 3.330853 4.886811 4.254869 2.134255 34 H 4.165825 4.768316 5.749156 0.974487 3.208525 35 H 2.834384 2.249318 6.202160 3.358433 4.122751 36 H 2.452841 7.155889 10.634500 6.078694 6.864708 37 H 4.417748 8.636851 11.407300 6.614392 7.304934 38 H 6.771129 10.732027 12.757830 8.028028 8.818101 39 H 7.120635 9.729173 9.894341 5.846663 7.485730 40 H 4.918513 7.346176 8.078801 3.670832 5.633251 41 H 6.582530 4.511701 2.585917 2.263210 3.717506 42 H 8.834247 4.505995 2.589134 5.989905 6.016351 43 H 7.291713 2.556625 4.508636 5.761144 5.359458 44 H 4.094861 2.295665 6.138471 3.359539 2.079136 45 H 3.531249 3.836595 6.740431 2.705962 2.048108 46 H 4.207408 4.672507 5.544720 2.582344 5.136040 47 H 3.481085 4.401248 6.593744 3.918548 5.940805 48 H 4.619230 3.528308 4.881601 3.307194 5.218809 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480062 6.441609 0.000000 9 N 9.224052 11.339175 7.628601 0.000000 10 C 1.319563 1.359513 5.767897 10.032372 0.000000 11 C 2.201658 1.320655 5.660881 11.374619 2.088853 12 C 2.435474 3.602588 3.348157 10.005468 3.474939 13 C 3.281378 4.363512 2.969824 10.016497 4.256131 14 C 4.615290 5.856738 2.477465 10.048946 5.712045 15 C 5.708672 6.852983 3.164494 10.350872 6.722453 16 C 4.747656 6.427101 1.301697 8.885677 6.006786 17 C 6.097363 8.073781 2.308074 7.753218 7.414468 18 C 5.302291 7.401659 1.381215 6.860056 6.610107 19 C 8.297651 10.464298 6.488058 1.157923 9.187804 20 C 5.691051 7.916406 2.466482 5.385899 6.925261 21 C 6.608412 8.853015 3.731771 4.830890 7.807069 22 C 7.329985 9.584230 4.877061 3.508247 8.427507 23 C 7.240751 9.463042 5.082480 2.596094 8.245820 24 C 6.413335 8.591827 4.250743 3.508571 7.413446 25 C 5.582567 7.775988 2.869326 4.832122 6.708527 26 C 3.968316 4.256368 4.434249 11.372222 4.565972 27 C 4.311138 4.309567 5.216738 11.585276 4.639797 28 C 5.375130 4.839160 6.565205 12.914003 5.453565 29 C 6.067570 5.298175 7.223703 13.977686 6.132621 30 C 5.829446 5.251076 6.683911 13.809476 6.076248 31 C 4.847111 4.747991 5.348184 12.569048 5.340846 32 H 2.099620 2.152030 6.400571 9.769177 1.080735 33 H 3.229964 2.150778 6.133737 12.302836 3.150000 34 H 3.214250 4.975288 1.978815 8.181443 4.336961 35 H 5.108552 6.101517 3.321219 10.943662 6.142903 36 H 6.973696 8.972713 3.350893 7.706278 8.279823 37 H 6.978677 9.172686 4.068943 5.637101 8.201999 38 H 8.164170 10.401713 5.836392 3.487564 9.233988 39 H 6.664994 8.738182 4.893306 3.488211 7.544268 40 H 5.159557 7.245823 2.520732 5.647925 6.255979 41 H 4.110626 4.391345 4.985263 10.809144 4.449013 42 H 7.004091 6.004902 8.298801 14.987989 6.940487 43 H 6.626221 5.929053 7.431472 14.701860 6.849623 44 H 3.264194 3.971173 4.035066 10.905917 4.128819 45 H 2.521359 4.196575 2.733544 9.136799 3.756062 46 H 5.583210 6.871273 2.968451 9.613149 6.584470 47 H 6.623726 7.853543 3.464611 10.531454 7.699701 48 H 6.029653 6.830773 4.169488 11.308925 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339596 1.550138 0.000000 14 C 4.755013 2.547398 1.559967 0.000000 15 C 5.827203 3.914053 2.551034 1.534591 0.000000 16 C 5.435023 2.956850 2.518804 1.506661 2.483360 17 C 7.216245 4.762552 4.810654 3.914174 4.677934 18 C 6.680770 4.355661 4.268651 3.669756 4.344330 19 C 10.414412 8.933248 8.936992 8.922579 9.254970 20 C 7.407990 5.334048 5.287205 4.936575 5.475517 21 C 8.397070 6.366939 6.524207 6.143357 6.765302 22 C 9.283946 7.446830 7.594084 7.342836 7.879645 23 C 9.285103 7.636650 7.628458 7.536990 7.918454 24 C 8.402459 6.804479 6.607912 6.600021 6.859493 25 C 7.418044 5.607346 5.350923 5.237108 5.548841 26 C 3.205104 2.506559 1.523983 2.531169 3.006520 27 C 3.592655 3.568737 2.536958 3.623768 3.675460 28 C 4.221039 4.698755 3.806972 4.768906 4.683881 29 C 4.521339 5.054383 4.348103 5.121334 5.137513 30 C 4.214365 4.367900 3.843128 4.414495 4.679960 31 C 3.558721 3.090519 2.553833 3.112252 3.643581 32 H 3.132448 4.460835 5.181553 6.618659 7.568238 33 H 1.081515 2.856903 3.537606 4.810535 5.839972 34 H 4.348334 2.645112 1.931031 2.509849 3.072147 35 H 4.877063 2.762452 2.165317 1.092984 2.159909 36 H 8.138768 5.719125 5.868613 4.950109 5.679106 37 H 8.632432 6.514108 6.807164 6.304162 7.042577 38 H 10.122825 8.306502 8.554169 8.274272 8.860737 39 H 8.657407 7.269016 6.957121 7.080296 7.202177 40 H 6.864740 5.126933 4.639037 4.612791 4.771673 41 H 3.905886 3.820644 2.739645 3.875088 3.819094 42 H 5.344980 6.099400 5.431038 6.173129 6.106605 43 H 4.867585 5.044416 4.688193 5.085133 5.397156 44 H 2.736174 1.091211 2.188950 2.810634 4.234441 45 H 3.312053 1.091443 2.178593 2.765427 4.188946 46 H 6.001208 4.198178 2.769848 2.164864 1.091992 47 H 6.785710 4.710427 3.502155 2.169655 1.092017 48 H 5.788064 4.239796 2.812082 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861022 6.236332 5.758852 10.319759 6.777582 27 C 4.886776 7.252649 6.585550 10.596705 7.417954 28 C 6.136826 8.537849 7.935594 11.944014 8.799314 29 C 6.574814 8.974322 8.560677 12.968180 9.573900 30 C 5.854473 8.179283 7.946963 12.750448 9.092528 31 C 4.506560 6.813915 6.585652 11.490645 7.752127 32 H 6.802500 8.040113 7.144443 9.017898 7.252913 33 H 5.688166 7.593784 7.199246 11.311206 8.077985 34 H 2.489646 4.245326 3.229472 7.127382 3.830101 35 H 2.120816 4.259073 4.328704 9.803653 5.703616 36 H 3.488745 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734924 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879599 4.636445 2.673579 3.405806 40 H 3.776261 4.027368 2.685753 4.597609 2.150682 41 H 4.924990 7.180643 6.337445 9.864261 6.984476 42 H 7.639956 10.041067 9.638793 13.993281 10.647321 43 H 6.488254 8.719918 8.630993 13.624774 9.850628 44 H 3.343056 5.069788 4.941495 9.816867 6.063099 45 H 2.571579 3.923267 3.505731 8.053049 4.429420 46 H 2.756873 4.791222 4.174151 8.553969 5.068666 47 H 2.695101 4.494759 4.395881 9.426961 5.581263 48 H 3.437675 5.711757 5.399198 10.229374 6.521032 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038292 9.086716 9.048663 7.955562 6.740586 27 C 8.739245 9.657344 9.422908 8.216282 7.123877 28 C 10.121151 11.043237 10.791151 9.566190 8.494251 29 C 10.854865 11.876025 11.752679 10.586027 9.433957 30 C 10.305437 11.423975 11.461919 10.391418 9.153717 31 C 8.942463 10.082144 10.175742 9.154189 7.887198 32 H 8.052808 8.508256 8.217780 7.430283 6.913451 33 H 9.089797 10.064364 10.129086 9.234541 8.167989 34 H 5.155280 6.041796 5.873083 4.756910 3.574062 35 H 6.798178 8.069730 8.394619 7.545775 6.169706 36 H 2.924863 4.245392 5.261168 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327016 9.130452 8.762341 7.500639 6.509486 42 H 11.934170 12.945734 12.796275 11.610254 10.478407 43 H 11.013355 12.183947 12.307601 11.286236 10.016519 44 H 7.009642 8.170415 8.489842 7.732984 6.498140 45 H 5.364694 6.456051 6.741632 6.029204 4.846702 46 H 6.425468 7.411136 7.280433 6.125342 4.893941 47 H 6.780639 7.934291 8.075969 7.110768 5.798512 48 H 7.825721 8.926568 8.915991 7.805412 6.523578 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533734 5.463820 6.245576 7.016001 7.070941 33 H 3.044599 3.538521 3.906549 3.883817 3.429586 34 H 3.199762 3.616800 5.002698 5.884059 5.638997 35 H 2.742935 4.022161 4.969701 5.021669 4.065927 36 H 7.287381 8.326635 9.605387 10.008475 9.166959 37 H 8.326570 9.166311 10.530266 11.147883 10.474738 38 H 10.060629 10.676267 12.062389 12.863778 12.365116 39 H 8.192224 8.270725 9.572516 10.686786 10.632453 40 H 5.931139 6.198627 7.549475 8.541127 8.353969 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034868 45 H 3.457243 4.471194 5.688340 6.113748 5.417498 46 H 3.347512 3.694317 4.800469 5.516775 5.290126 47 H 4.007646 4.731055 5.656810 5.990288 5.435602 48 H 2.667872 3.178203 3.938813 4.281185 3.911149 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972122 4.165174 0.000000 34 H 4.434431 4.965704 4.924718 0.000000 35 H 2.796606 7.125245 4.720585 3.515374 0.000000 36 H 7.805690 8.861248 8.518274 5.285999 5.201888 37 H 9.093209 8.517750 9.254895 5.684289 6.805407 38 H 11.009683 9.276733 10.904661 7.065823 8.938829 39 H 9.467875 7.465722 9.520423 5.037462 8.088555 40 H 7.143730 6.519478 7.581061 2.783338 5.628340 41 H 3.371838 5.125057 4.127345 3.185702 4.516304 42 H 3.388287 7.774461 4.645830 6.937066 6.028436 43 H 2.134542 7.864245 3.942674 6.556791 4.534057 44 H 2.799575 5.165051 2.694564 3.631033 2.580175 45 H 4.099089 4.604303 3.798735 2.525956 3.094548 46 H 4.288576 7.319554 6.176963 2.624350 3.062927 47 H 4.442131 8.545723 6.759400 3.894331 2.514832 48 H 3.111817 7.776610 5.647054 3.725708 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753627 4.298165 4.959714 2.479220 0.000000 41 H 8.257416 8.866764 10.172358 7.450356 5.536711 42 H 11.070686 12.230969 13.937826 11.672013 9.566253 43 H 9.655700 11.096946 13.091866 11.581531 9.261082 44 H 5.955834 7.009068 8.973005 8.261416 6.070465 45 H 4.829014 5.474455 7.277487 6.600999 4.538275 46 H 5.804412 6.861096 8.438361 6.353478 4.009300 47 H 5.388521 6.968948 8.867598 7.527531 5.133023 48 H 6.710708 8.105494 9.918283 8.070934 5.680740 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966342 4.506572 0.000000 45 H 4.552399 7.169165 6.066641 1.778082 0.000000 46 H 3.522800 6.479800 6.126921 4.755451 4.377543 47 H 4.896039 6.910790 6.020256 4.915514 4.848512 48 H 3.518261 5.183751 4.622204 4.442347 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936230900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000074 0.000019 -0.000014 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. B after Tr= -0.000039 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 895. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000097 -0.000003086 -0.000001304 2 9 -0.000000991 -0.000001321 -0.000000262 3 9 0.000001016 0.000002921 0.000000917 4 8 0.000000379 0.000000758 0.000000274 5 7 -0.000002042 0.000000770 0.000000909 6 7 -0.000002059 0.000001402 0.000001119 7 7 -0.000002989 0.000002193 0.000001764 8 7 0.000000641 -0.000000777 -0.000000607 9 7 0.000001262 0.000001265 0.000000135 10 6 -0.000002595 0.000002214 0.000001653 11 6 -0.000002555 0.000001205 0.000001232 12 6 -0.000001316 -0.000000274 0.000000266 13 6 -0.000000131 -0.000000061 0.000000010 14 6 0.000000599 -0.000001069 -0.000000615 15 6 0.000001747 -0.000000888 -0.000000884 16 6 0.000000361 -0.000001545 -0.000000792 17 6 0.000000137 -0.000002618 -0.000001104 18 6 0.000000427 -0.000001550 -0.000000701 19 6 0.000001132 0.000000773 -0.000000018 20 6 0.000000619 -0.000000934 -0.000000528 21 6 0.000000202 -0.000001481 -0.000000654 22 6 0.000000387 -0.000000900 -0.000000523 23 6 0.000000982 0.000000171 -0.000000171 24 6 0.000001335 0.000000752 -0.000000063 25 6 0.000001242 0.000000174 -0.000000261 26 6 0.000000042 0.000000405 0.000000119 27 6 0.000000457 0.000001472 0.000000521 28 6 0.000000574 0.000001828 0.000000617 29 6 0.000000095 0.000001216 0.000000442 30 6 -0.000000451 0.000000100 0.000000206 31 6 -0.000000456 -0.000000303 0.000000029 32 1 -0.000002807 0.000002949 0.000002021 33 1 -0.000002579 0.000000846 0.000001088 34 1 0.000000556 0.000000629 0.000000080 35 1 0.000000178 -0.000001686 -0.000000728 36 1 0.000000044 -0.000003331 -0.000001366 37 1 -0.000000300 -0.000002284 -0.000000870 38 1 0.000000037 -0.000001309 -0.000000547 39 1 0.000001843 0.000001578 0.000000132 40 1 0.000001526 0.000000576 -0.000000219 41 1 0.000000857 0.000002049 0.000000600 42 1 0.000000137 0.000001523 0.000000586 43 1 -0.000000818 -0.000000443 0.000000044 44 1 -0.000001889 -0.000000916 0.000000125 45 1 -0.000001488 -0.000000546 0.000000206 46 1 0.000002279 -0.000000188 -0.000000736 47 1 0.000002310 -0.000001634 -0.000001323 48 1 0.000001967 -0.000000625 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000030 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.09D-11 DEPred=-1.03D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.95076365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481063D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 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0.02601 0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.388720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963077 7.947321 6.664794 2 9 0 -2.011666 10.803085 2.889785 3 9 0 2.350239 9.529767 -0.057544 4 8 0 1.107026 8.410663 4.441997 5 7 0 1.134243 11.170528 5.057575 6 7 0 2.182624 10.901201 5.861181 7 7 0 2.702074 12.555201 4.412910 8 7 0 -0.483038 7.355949 6.490641 9 7 0 3.712667 4.225209 12.039523 10 6 0 3.095553 11.755672 5.439653 11 6 0 1.462556 12.152701 4.199090 12 6 0 -0.086732 10.392881 5.137873 13 6 0 -0.045009 9.172780 4.182603 14 6 0 -1.330232 8.307884 4.366042 15 6 0 -1.303523 7.079303 3.446886 16 6 0 -1.463218 7.860763 5.798671 17 6 0 -2.194724 7.255852 8.035735 18 6 0 -0.875998 7.013139 7.769632 19 6 0 2.938084 4.698477 11.320617 20 6 0 0.107483 6.424506 8.696822 21 6 0 -0.142992 6.372133 10.074298 22 6 0 0.779602 5.803986 10.938436 23 6 0 1.975780 5.285918 10.427747 24 6 0 2.242425 5.340353 9.055413 25 6 0 1.310199 5.907589 8.199321 26 6 0 0.060977 9.664507 2.744029 27 6 0 1.175183 9.353306 1.965692 28 6 0 1.265675 9.842700 0.671713 29 6 0 0.286419 10.641214 0.103405 30 6 0 -0.830063 10.957725 0.870912 31 6 0 -0.920384 10.467531 2.162850 32 1 0 4.075906 11.808376 5.891446 33 1 0 0.775084 12.536837 3.457809 34 1 0 0.974038 7.975479 5.303712 35 1 0 -2.195513 8.928148 4.118703 36 1 0 -2.751248 7.051302 8.938273 37 1 0 -1.057093 6.792708 10.479316 38 1 0 0.584401 5.766572 12.004074 39 1 0 3.171435 4.937602 8.667997 40 1 0 1.505850 5.947250 7.134058 41 1 0 1.965549 8.736540 2.373458 42 1 0 0.399754 11.002904 -0.911414 43 1 0 -1.629380 11.578525 0.483776 44 1 0 -0.934954 11.038159 4.903616 45 1 0 -0.171356 10.052822 6.171530 46 1 0 -0.415560 6.478921 3.655477 47 1 0 -2.191360 6.465075 3.611112 48 1 0 -1.283066 7.385944 2.398715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828174 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660606 4.226025 4.800400 0.000000 5 N 5.455295 3.838108 5.507739 2.827814 0.000000 6 N 5.987439 5.141098 6.077848 3.061661 1.348118 7 N 7.641825 5.254443 5.409436 4.440971 2.188837 8 N 2.555512 5.213983 7.458664 2.799584 4.384095 9 N 9.343842 12.639389 13.279065 9.057030 10.180045 10 C 7.260269 5.787308 5.977401 4.017293 2.082093 11 C 6.584159 3.950439 5.078060 3.766730 1.345158 12 C 4.072544 2.987899 5.803115 2.416296 1.449815 13 C 4.022206 2.863043 4.882980 1.405451 2.479357 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723238 3.831237 5.624569 2.928056 5.027439 16 C 1.734138 4.173688 7.184935 2.957890 4.272069 17 C 1.716966 6.252773 9.556597 5.014987 5.939373 18 C 2.539539 6.282225 8.832141 4.118084 5.355391 19 C 8.188735 11.525849 12.375357 8.027983 9.185150 20 C 3.984525 7.575251 9.555707 4.800775 6.068202 21 C 4.696681 8.645375 10.901425 6.118902 7.058572 22 C 6.071701 9.877396 11.715798 7.007546 7.969321 23 C 6.755382 10.156758 11.317765 6.807934 8.010965 24 C 6.293535 9.271121 10.030393 5.656813 7.155537 25 C 4.977566 7.949330 9.076215 4.519308 6.131889 26 C 5.240804 2.369273 3.620454 2.355725 2.961840 27 C 6.417441 3.621024 2.346354 2.650530 3.586602 28 C 7.575739 4.072242 1.343883 4.036204 4.584342 29 C 7.801802 3.615427 2.349590 4.946932 5.053987 30 C 6.868868 2.344345 3.607688 4.795048 4.629464 31 C 5.549014 1.353488 4.062822 3.679077 3.618720 32 H 8.065550 6.861422 6.600035 4.739157 3.123391 33 H 6.732181 3.330844 4.886848 4.254893 2.134255 34 H 4.165838 4.768315 5.749157 0.974487 3.208518 35 H 2.834388 2.249317 6.202164 3.358433 4.122745 36 H 2.452841 7.155911 10.634504 6.078704 6.864756 37 H 4.417747 8.636858 11.407314 6.614409 7.304967 38 H 6.771128 10.732021 12.757838 8.028036 8.818101 39 H 7.120636 9.729140 9.894312 5.846624 7.485630 40 H 4.918516 7.346149 8.078772 3.670784 5.633161 41 H 6.582536 4.511700 2.585917 2.263208 3.717506 42 H 8.834260 4.505995 2.589134 5.989904 6.016345 43 H 7.291733 2.556625 4.508636 5.761144 5.359451 44 H 4.094913 2.295666 6.138473 3.359540 2.079135 45 H 3.531310 3.836598 6.740429 2.705962 2.048109 46 H 4.207378 4.672498 5.544712 2.582346 5.136044 47 H 3.481031 4.401243 6.593747 3.918550 5.940807 48 H 4.619200 3.528295 4.881607 3.307203 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480042 6.441594 0.000000 9 N 9.223980 11.339105 7.628601 0.000000 10 C 1.319563 1.359513 5.767881 10.032297 0.000000 11 C 2.201658 1.320655 5.660864 11.374556 2.088853 12 C 2.435475 3.602588 3.348133 10.005417 3.474940 13 C 3.281373 4.363517 2.969813 10.016476 4.256129 14 C 4.615289 5.856740 2.477467 10.048949 5.712045 15 C 5.708672 6.852989 3.164518 10.350914 6.722455 16 C 4.747666 6.427111 1.301697 8.885678 6.006797 17 C 6.097411 8.073822 2.308074 7.753218 7.414516 18 C 5.302300 7.401665 1.381215 6.860056 6.610117 19 C 8.297587 10.464236 6.488058 1.157923 9.187738 20 C 5.691033 7.916390 2.466482 5.385899 6.925246 21 C 6.608426 8.853025 3.731772 4.830890 7.807086 22 C 7.329979 9.584222 4.877061 3.508247 8.427503 23 C 7.240698 9.462994 5.082481 2.596094 8.245767 24 C 6.413245 8.591748 4.250744 3.508572 7.413356 25 C 5.582489 7.775923 2.869326 4.832122 6.708452 26 C 3.968303 4.256368 4.434242 11.372203 4.565962 27 C 4.311120 4.309571 5.216733 11.585261 4.639784 28 C 5.375109 4.839159 6.565201 12.913988 5.453547 29 C 6.067551 5.298166 7.223699 13.977668 6.132601 30 C 5.829431 5.251064 6.683904 13.809455 6.076231 31 C 4.847100 4.747983 5.348177 12.569026 5.340833 32 H 2.099620 2.152030 6.400556 9.769095 1.080735 33 H 3.229964 2.150778 6.133722 12.302779 3.150000 34 H 3.214234 4.975289 1.978809 8.181428 4.336954 35 H 5.108546 6.101511 3.321216 10.943656 6.142896 36 H 6.973758 8.972767 3.350894 7.706279 8.279886 37 H 6.978728 9.172729 4.068944 5.637100 8.202053 38 H 8.164181 10.401721 5.836393 3.487564 9.234003 39 H 6.664868 8.738071 4.893306 3.488212 7.544139 40 H 5.159444 7.245731 2.520732 5.647924 6.255871 41 H 4.110607 4.391356 4.985259 10.809132 4.449002 42 H 7.004071 6.004892 8.298796 14.987972 6.940464 43 H 6.626207 5.929037 7.431466 14.701837 6.849605 44 H 3.264196 3.971169 4.035040 10.905862 4.128819 45 H 2.521365 4.196576 2.733515 9.136742 3.756066 46 H 5.583211 6.871283 2.968483 9.613205 6.584474 47 H 6.623727 7.853548 3.464637 10.531507 7.699703 48 H 6.029652 6.830779 4.169509 11.308968 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483359 17 C 7.216279 4.762582 4.810667 3.914175 4.677920 18 C 6.680772 4.355658 4.268650 3.669758 4.344340 19 C 10.414355 8.933200 8.936973 8.922581 9.255009 20 C 7.407971 5.334026 5.287196 4.936577 5.475539 21 C 8.397073 6.366936 6.524209 6.143359 6.765316 22 C 9.283932 7.446813 7.594080 7.342838 7.879668 23 C 9.285057 7.636608 7.628441 7.536993 7.918489 24 C 8.402390 6.804419 6.607883 6.600024 6.859538 25 C 7.417985 5.607292 5.350896 5.237110 5.548882 26 C 3.205111 2.506559 1.523983 2.531169 3.006517 27 C 3.592668 3.568736 2.536957 3.623768 3.675460 28 C 4.221050 4.698754 3.806972 4.768906 4.683880 29 C 4.521341 5.054382 4.348103 5.121334 5.137508 30 C 4.214361 4.367900 3.843128 4.414495 4.679953 31 C 3.558718 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181549 6.618658 7.568240 33 H 1.081515 2.856902 3.537620 4.810539 5.839982 34 H 4.348337 2.645103 1.931029 2.509856 3.072167 35 H 4.877056 2.762446 2.165316 1.092984 2.159909 36 H 8.138813 5.719164 5.868628 4.950109 5.679086 37 H 8.632462 6.514128 6.807177 6.304164 7.042580 38 H 10.122825 8.306495 8.554170 8.274274 8.860755 39 H 8.657312 7.268940 6.957083 7.080298 7.202231 40 H 6.864659 5.126861 4.638997 4.612794 4.771725 41 H 3.905904 3.820642 2.739645 3.875088 3.819098 42 H 5.344982 6.099399 5.431038 6.173129 6.106601 43 H 4.867577 5.044416 4.688193 5.085132 5.397147 44 H 2.736168 1.091211 2.188950 2.810629 4.234435 45 H 3.312051 1.091443 2.178593 2.765428 4.188950 46 H 6.001218 4.198179 2.769846 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169656 1.092017 48 H 5.788071 4.239796 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789806 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236342 5.758851 10.319741 6.777575 27 C 4.886776 7.252655 6.585549 10.596692 7.417949 28 C 6.136827 8.537855 7.935594 11.944001 8.799309 29 C 6.574816 8.974330 8.560677 12.968165 9.573895 30 C 5.854475 8.179294 7.946963 12.750430 9.092521 31 C 4.506563 6.813927 6.585652 11.490625 7.752120 32 H 6.802511 8.040166 7.144456 9.017827 7.252901 33 H 5.688172 7.593811 7.199246 11.311154 8.077966 34 H 2.489651 4.245334 3.229473 7.127367 3.830095 35 H 2.120816 4.259074 4.328703 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673531 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776262 4.027370 2.685754 4.597608 2.150682 41 H 4.924989 7.180647 6.337444 9.864250 6.984472 42 H 7.639958 10.041075 9.638793 13.993266 10.647316 43 H 6.488257 8.719931 8.630993 13.624754 9.850621 44 H 3.343057 5.069816 4.941489 9.816817 6.063075 45 H 2.571587 3.923305 3.505728 8.052995 4.429394 46 H 2.756875 4.791211 4.174167 8.554022 5.068698 47 H 2.695098 4.494733 4.395889 9.427011 5.581288 48 H 3.437675 5.711745 5.399207 10.229414 6.521054 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086713 9.048648 7.955538 6.740564 27 C 8.739249 9.657344 9.422896 8.216260 7.123856 28 C 10.121156 11.043238 10.791141 9.566169 8.494232 29 C 10.854868 11.876023 11.752667 10.586006 9.433939 30 C 10.305437 11.423970 11.461904 10.391395 9.153698 31 C 8.942463 10.082139 10.175726 9.154165 7.887177 32 H 8.052832 8.508257 8.217725 7.430186 6.913372 33 H 9.089795 10.064347 10.129043 9.234480 8.167938 34 H 5.155285 6.041796 5.873070 4.756884 3.574035 35 H 6.798174 8.069725 8.394615 7.545771 6.169703 36 H 2.924862 4.245392 5.261169 5.279946 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327022 9.130454 8.762332 7.500617 6.509465 42 H 11.934173 12.945732 12.796263 11.610234 10.478389 43 H 11.013355 12.183941 12.307584 11.286213 10.016500 44 H 7.009633 8.170393 8.489798 7.732925 6.498087 45 H 5.364688 6.456030 6.741583 6.029136 4.846638 46 H 6.425493 7.411171 7.280481 6.125400 4.893995 47 H 6.780650 7.934314 8.076013 7.110826 5.798566 48 H 7.825736 8.926591 8.916027 7.805456 6.523617 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533721 5.463800 6.245550 7.015975 7.070920 33 H 3.044619 3.538553 3.906582 3.883839 3.429596 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065929 36 H 7.287394 8.326642 9.605394 10.008486 9.166974 37 H 8.326583 9.166325 10.530280 11.147895 10.474748 38 H 10.060631 10.676272 12.062395 12.863780 12.365115 39 H 8.192190 8.270693 9.572485 10.686756 10.632422 40 H 5.931106 6.198594 7.549445 8.541100 8.353942 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917408 4.969039 4.034870 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347504 3.694310 4.800460 5.516763 5.290113 47 H 4.007646 4.731057 5.656811 5.990287 5.435599 48 H 2.667872 3.178209 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376771 0.000000 33 H 2.972130 4.165173 0.000000 34 H 4.434431 4.965695 4.924726 0.000000 35 H 2.796608 7.125239 4.720579 3.515377 0.000000 36 H 7.805706 8.861317 8.518309 5.286009 5.201889 37 H 9.093219 8.517814 9.254915 5.684304 6.805403 38 H 11.009681 9.276757 10.904654 7.065828 8.938823 39 H 9.467842 7.465577 9.520342 5.037426 8.088551 40 H 7.143701 6.519361 7.580994 2.783290 5.628339 41 H 3.371838 5.125039 4.127381 3.185702 4.516306 42 H 3.388287 7.774431 4.645851 6.937067 6.028440 43 H 2.134542 7.864224 3.942674 6.556791 4.534060 44 H 2.799576 5.165052 2.694555 3.631024 2.580164 45 H 4.099090 4.604308 3.798731 2.525943 3.094544 46 H 4.288566 7.319558 6.176977 2.624376 3.062927 47 H 4.442128 8.545725 6.759407 3.894349 2.514835 48 H 3.111808 7.776610 5.647066 3.725731 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304744 0.000000 38 H 4.709163 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866780 10.172366 7.450323 5.536676 42 H 11.070696 12.230980 13.937829 11.671984 9.566227 43 H 9.655716 11.096954 13.091863 11.581500 9.261057 44 H 5.955871 7.009080 8.972991 8.261343 6.070399 45 H 4.829061 5.474477 7.277477 6.600914 4.538194 46 H 5.804394 6.861109 8.438391 6.353547 4.009367 47 H 5.388486 6.968941 8.867613 7.527605 5.133094 48 H 6.710690 8.105498 9.918301 8.070988 5.680789 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966344 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522797 6.479787 6.126908 4.755447 4.377548 47 H 4.896043 6.910789 6.020251 4.915508 4.848514 48 H 3.518273 5.183747 4.622192 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939810809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000042 -0.000021 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3260 2995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000067 -0.000002968 -0.000001271 2 9 -0.000000990 -0.000001338 -0.000000252 3 9 0.000001073 0.000002899 0.000000891 4 8 0.000000435 0.000000789 0.000000304 5 7 -0.000001859 0.000000693 0.000000845 6 7 -0.000002106 0.000001406 0.000001133 7 7 -0.000002825 0.000002182 0.000001622 8 7 0.000000670 -0.000001044 -0.000000407 9 7 0.000001298 0.000001194 0.000000160 10 6 -0.000002705 0.000002236 0.000001804 11 6 -0.000002609 0.000001251 0.000001257 12 6 -0.000001541 -0.000000350 0.000000327 13 6 0.000000030 0.000000177 0.000000055 14 6 0.000000489 -0.000001289 -0.000000663 15 6 0.000001948 -0.000000823 -0.000000856 16 6 0.000000315 -0.000001437 -0.000000729 17 6 0.000000170 -0.000002620 -0.000001104 18 6 0.000000433 -0.000001488 -0.000000912 19 6 0.000001163 0.000000792 0.000000028 20 6 0.000000624 -0.000000934 -0.000000506 21 6 0.000000164 -0.000001398 -0.000000669 22 6 0.000000403 -0.000000923 -0.000000420 23 6 0.000000882 0.000000229 -0.000000208 24 6 0.000001427 0.000000706 -0.000000138 25 6 0.000001198 0.000000137 -0.000000302 26 6 -0.000000095 0.000000429 0.000000212 27 6 0.000000585 0.000001506 0.000000366 28 6 0.000000479 0.000001880 0.000000674 29 6 0.000000035 0.000001195 0.000000493 30 6 -0.000000376 0.000000105 0.000000086 31 6 -0.000000464 -0.000000262 0.000000056 32 1 -0.000002820 0.000002960 0.000002001 33 1 -0.000002602 0.000000794 0.000001029 34 1 0.000000489 0.000000599 0.000000046 35 1 0.000000091 -0.000001748 -0.000000775 36 1 0.000000074 -0.000003319 -0.000001369 37 1 -0.000000278 -0.000002270 -0.000000884 38 1 0.000000043 -0.000001310 -0.000000556 39 1 0.000001837 0.000001563 0.000000136 40 1 0.000001510 0.000000575 -0.000000179 41 1 0.000000867 0.000002041 0.000000597 42 1 0.000000121 0.000001510 0.000000604 43 1 -0.000000808 -0.000000467 0.000000039 44 1 -0.000001820 -0.000000900 0.000000137 45 1 -0.000001492 -0.000000557 0.000000151 46 1 0.000002237 -0.000000186 -0.000000739 47 1 0.000002278 -0.000001623 -0.000001315 48 1 0.000001954 -0.000000595 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000035 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -7.91D-11 DEPred=-2.39D-11 R= 3.31D+00 Trust test= 3.31D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.36080064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.595154D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947359 6.664808 2 9 0 -2.011677 10.803066 2.889771 3 9 0 2.350250 9.529777 -0.057538 4 8 0 1.107032 8.410682 4.442005 5 7 0 1.134228 11.170545 5.057573 6 7 0 2.182600 10.901232 5.861195 7 7 0 2.702060 12.555219 4.412911 8 7 0 -0.483033 7.355945 6.490642 9 7 0 3.712651 4.225150 12.039508 10 6 0 3.095529 11.755704 5.439669 11 6 0 1.462546 12.152710 4.199080 12 6 0 -0.086744 10.392892 5.137866 13 6 0 -0.045008 9.172788 4.182603 14 6 0 -1.330225 8.307880 4.366043 15 6 0 -1.303500 7.079295 3.446895 16 6 0 -1.463211 7.860769 5.798675 17 6 0 -2.194710 7.255889 8.035749 18 6 0 -0.875990 7.013151 7.769638 19 6 0 2.938073 4.698432 11.320606 20 6 0 0.107488 6.424506 8.696824 21 6 0 -0.142975 6.372153 10.074303 22 6 0 0.779614 5.803992 10.938438 23 6 0 1.975774 5.285890 10.427741 24 6 0 2.242406 5.340305 9.055403 25 6 0 1.310186 5.907555 8.199316 26 6 0 0.060978 9.664508 2.744027 27 6 0 1.175190 9.353314 1.965695 28 6 0 1.265681 9.842703 0.671713 29 6 0 0.286419 10.641204 0.103398 30 6 0 -0.830069 10.957707 0.870900 31 6 0 -0.920389 10.467520 2.162840 32 1 0 4.075877 11.808419 5.891474 33 1 0 0.775082 12.536831 3.457785 34 1 0 0.974042 7.975494 5.303718 35 1 0 -2.195510 8.928135 4.118696 36 1 0 -2.751228 7.051355 8.938294 37 1 0 -1.057061 6.792755 10.479326 38 1 0 0.584423 5.766592 12.004077 39 1 0 3.171403 4.937528 8.667982 40 1 0 1.505826 5.947201 7.134050 41 1 0 1.965560 8.736558 2.373467 42 1 0 0.399753 11.002888 -0.911422 43 1 0 -1.629391 11.578497 0.483758 44 1 0 -0.934968 11.038165 4.903600 45 1 0 -0.171374 10.052840 6.171524 46 1 0 -0.415535 6.478920 3.655493 47 1 0 -2.191334 6.465060 3.611120 48 1 0 -1.283041 7.385929 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828157 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660599 4.226025 4.800402 0.000000 5 N 5.455264 3.838115 5.507739 2.827809 0.000000 6 N 5.987402 5.141105 6.077862 3.061664 1.348118 7 N 7.641793 5.254456 5.409435 4.440962 2.188837 8 N 2.555512 5.213988 7.458666 2.799588 4.384107 9 N 9.343841 12.639407 13.279071 9.057040 10.180088 10 C 7.260232 5.787319 5.977415 4.017291 2.082093 11 C 6.584131 3.950450 5.078051 3.766719 1.345158 12 C 4.072516 2.987900 5.803115 2.416295 1.449815 13 C 4.022195 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723257 3.831237 5.624572 2.928055 5.027438 16 C 1.734138 4.173686 7.184936 2.957889 4.272065 17 C 1.716966 6.252764 9.556596 5.014982 5.939351 18 C 2.539539 6.282225 8.832141 4.118083 5.355389 19 C 8.188734 11.525866 12.375363 8.027992 9.185188 20 C 3.984525 7.575257 9.555708 4.800778 6.068215 21 C 4.696681 8.645377 10.901421 6.118897 7.058569 22 C 6.071701 9.877403 11.715795 7.007544 7.969329 23 C 6.755381 10.156771 11.317769 6.807942 8.010997 24 C 6.293534 9.271139 10.030404 5.656830 7.155585 25 C 4.977565 7.949345 9.076225 4.519325 6.131930 26 C 5.240796 2.369273 3.620454 2.355725 2.961842 27 C 6.417437 3.621024 2.346354 2.650531 3.586602 28 C 7.575736 4.072242 1.343883 4.036206 4.584344 29 C 7.801796 3.615427 2.349590 4.946933 5.053992 30 C 6.868859 2.344345 3.607687 4.795049 4.629470 31 C 5.549003 1.353487 4.062822 3.679078 3.618725 32 H 8.065511 6.861433 6.600056 4.739158 3.123391 33 H 6.732159 3.330857 4.886822 4.254878 2.134255 34 H 4.165830 4.768315 5.749158 0.974487 3.208519 35 H 2.834386 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155900 10.634503 6.078697 6.864728 37 H 4.417748 8.636854 11.407304 6.614396 7.304944 38 H 6.771129 10.732027 12.757832 8.028030 8.818101 39 H 7.120635 9.729162 9.894329 5.846649 7.485696 40 H 4.918513 7.346167 8.078790 3.670815 5.633219 41 H 6.582534 4.511701 2.585917 2.263210 3.717503 42 H 8.834254 4.505995 2.589134 5.989905 6.016350 43 H 7.291722 2.556625 4.508636 5.761144 5.359459 44 H 4.094887 2.295666 6.138468 3.359539 2.079135 45 H 3.531274 3.836596 6.740431 2.705964 2.048109 46 H 4.207396 4.672498 5.544718 2.582347 5.136042 47 H 3.481061 4.401240 6.593749 3.918550 5.940806 48 H 4.619216 3.528295 4.881609 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480052 6.441602 0.000000 9 N 9.224027 11.339150 7.628601 0.000000 10 C 1.319563 1.359513 5.767888 10.032345 0.000000 11 C 2.201658 1.320655 5.660873 11.374598 2.088853 12 C 2.435474 3.602588 3.348149 10.005454 3.474939 13 C 3.281376 4.363515 2.969820 10.016491 4.256131 14 C 4.615289 5.856740 2.477466 10.048948 5.712045 15 C 5.708673 6.852988 3.164506 10.350890 6.722456 16 C 4.747659 6.427105 1.301697 8.885678 6.006789 17 C 6.097380 8.073797 2.308074 7.753217 7.414485 18 C 5.302292 7.401660 1.381215 6.860056 6.610108 19 C 8.297629 10.464275 6.488058 1.157923 9.187780 20 C 5.691042 7.916398 2.466482 5.385898 6.925252 21 C 6.608414 8.853016 3.731771 4.830890 7.807071 22 C 7.329981 9.584225 4.877061 3.508247 8.427502 23 C 7.240731 9.463024 5.082481 2.596094 8.245799 24 C 6.413303 8.591798 4.250744 3.508571 7.413413 25 C 5.582538 7.775964 2.869326 4.832122 6.708498 26 C 3.968313 4.256371 4.434246 11.372216 4.565971 27 C 4.311131 4.309570 5.216736 11.585271 4.639794 28 C 5.375123 4.839162 6.565203 12.913997 5.453561 29 C 6.067565 5.298177 7.223702 13.977680 6.132618 30 C 5.829443 5.251078 6.683908 13.809469 6.076247 31 C 4.847110 4.747993 5.348181 12.569041 5.340845 32 H 2.099620 2.152030 6.400562 9.769147 1.080735 33 H 3.229965 2.150778 6.133731 12.302818 3.150000 34 H 3.214240 4.975285 1.978812 8.181438 4.336955 35 H 5.108548 6.101515 3.321217 10.943660 6.142899 36 H 6.973718 8.972734 3.350893 7.706277 8.279846 37 H 6.978691 9.172697 4.068943 5.637101 8.202013 38 H 8.164171 10.401714 5.836392 3.487564 9.233990 39 H 6.664950 8.738143 4.893307 3.488211 7.544222 40 H 5.159516 7.245790 2.520733 5.647925 6.255940 41 H 4.110617 4.391347 4.985262 10.809139 4.449008 42 H 7.004086 6.004904 8.298799 14.987983 6.940483 43 H 6.626220 5.929055 7.431469 14.701853 6.849623 44 H 3.264195 3.971171 4.035058 10.905903 4.128818 45 H 2.521362 4.196575 2.733534 9.136785 3.756064 46 H 5.583213 6.871279 2.968466 9.613173 6.584474 47 H 6.623727 7.853547 3.464623 10.531475 7.699703 48 H 6.029655 6.830779 4.169498 11.308944 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550137 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518806 1.506662 2.483360 17 C 7.216259 4.762566 4.810660 3.914175 4.677929 18 C 6.680771 4.355661 4.268651 3.669757 4.344335 19 C 10.414392 8.933234 8.936986 8.922580 9.254987 20 C 7.407982 5.334041 5.287202 4.936577 5.475527 21 C 8.397070 6.366939 6.524208 6.143358 6.765309 22 C 9.283941 7.446826 7.594083 7.342837 7.879656 23 C 9.285086 7.636637 7.628452 7.536992 7.918469 24 C 8.402435 6.804460 6.607902 6.600023 6.859512 25 C 7.418022 5.607329 5.350914 5.237109 5.548859 26 C 3.205109 2.506558 1.523983 2.531170 3.006518 27 C 3.592659 3.568736 2.536958 3.623769 3.675462 28 C 4.221043 4.698754 3.806972 4.768907 4.683882 29 C 4.521343 5.054382 4.348103 5.121335 5.137510 30 C 4.214368 4.367900 3.843128 4.414494 4.679954 31 C 3.558724 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181553 6.618659 7.568242 33 H 1.081515 2.856902 3.537612 4.810538 5.839977 34 H 4.348332 2.645107 1.931030 2.509853 3.072160 35 H 4.877061 2.762447 2.165317 1.092984 2.159909 36 H 8.138787 5.719143 5.868620 4.950110 5.679098 37 H 8.632441 6.514116 6.807168 6.304162 7.042580 38 H 10.122825 8.306502 8.554169 8.274273 8.860745 39 H 8.657374 7.268992 6.957108 7.080298 7.202200 40 H 6.864711 5.126909 4.639023 4.612793 4.771694 41 H 3.905890 3.820641 2.739645 3.875090 3.819101 42 H 5.344984 6.099399 5.431038 6.173129 6.106602 43 H 4.867588 5.044417 4.688193 5.085132 5.397148 44 H 2.736171 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178593 2.765426 4.188948 46 H 6.001213 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236337 5.758852 10.319753 6.777579 27 C 4.886777 7.252653 6.585549 10.596700 7.417952 28 C 6.136827 8.537853 7.935594 11.944009 8.799312 29 C 6.574816 8.974327 8.560677 12.968175 9.573898 30 C 5.854474 8.179289 7.946963 12.750442 9.092526 31 C 4.506562 6.813921 6.585652 11.490639 7.752125 32 H 6.802503 8.040130 7.144444 9.017871 7.252904 33 H 5.688171 7.593798 7.199247 11.311189 8.077978 34 H 2.489648 4.245328 3.229471 7.127376 3.830098 35 H 2.120816 4.259074 4.328703 9.803651 5.703614 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734924 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879599 4.636445 2.673579 3.405806 40 H 3.776261 4.027367 2.685753 4.597609 2.150682 41 H 4.924991 7.180645 6.337445 9.864256 6.984474 42 H 7.639958 10.041071 9.638793 13.993276 10.647319 43 H 6.488255 8.719925 8.630993 13.624768 9.850626 44 H 3.343060 5.069805 4.941497 9.816855 6.063095 45 H 2.571582 3.923283 3.505732 8.053036 4.429414 46 H 2.756874 4.791219 4.174159 8.553992 5.068682 47 H 2.695099 4.494748 4.395885 9.426981 5.581274 48 H 3.437675 5.711753 5.399203 10.229392 6.521042 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038293 9.086715 9.048658 7.955554 6.740578 27 C 8.739246 9.657344 9.422903 8.216274 7.123869 28 C 10.121152 11.043237 10.791147 9.566182 8.494243 29 C 10.854866 11.876024 11.752675 10.586019 9.433950 30 C 10.305437 11.423974 11.461914 10.391410 9.153710 31 C 8.942463 10.082143 10.175737 9.154181 7.887191 32 H 8.052811 8.508251 8.217757 7.430246 6.913420 33 H 9.089797 10.064359 10.129072 9.234520 8.167971 34 H 5.155280 6.041795 5.873078 4.756901 3.574052 35 H 6.798176 8.069728 8.394618 7.545774 6.169705 36 H 2.924862 4.245391 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130451 8.762337 7.500630 6.509477 42 H 11.934171 12.945733 12.796270 11.610247 10.478400 43 H 11.013356 12.183946 12.307596 11.286228 10.016513 44 H 7.009643 8.170412 8.489831 7.732968 6.498125 45 H 5.364694 6.456047 6.741619 6.029185 4.846684 46 H 6.425481 7.411153 7.280454 6.125367 4.893965 47 H 6.780645 7.934301 8.075986 7.110791 5.798534 48 H 7.825729 8.926579 8.916007 7.805431 6.523596 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463815 6.245570 7.015997 7.070939 33 H 3.044608 3.538531 3.906560 3.883827 3.429595 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065929 36 H 7.287388 8.326639 9.605391 10.008481 9.166967 37 H 8.326574 9.166315 10.530270 11.147887 10.474742 38 H 10.060630 10.676268 12.062391 12.863779 12.365116 39 H 8.192212 8.270713 9.572504 10.686775 10.632442 40 H 5.931127 6.198615 7.549464 8.541117 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990335 4.917403 4.969034 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347507 3.694315 4.800465 5.516767 5.290116 47 H 4.007646 4.731059 5.656813 5.990287 5.435598 48 H 2.667872 3.178209 3.938817 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376785 0.000000 33 H 2.972130 4.165174 0.000000 34 H 4.434431 4.965697 4.924719 0.000000 35 H 2.796607 7.125242 4.720584 3.515375 0.000000 36 H 7.805698 8.861272 8.518291 5.286002 5.201889 37 H 9.093213 8.517766 9.254902 5.684292 6.805405 38 H 11.009683 9.276737 10.904660 7.065824 8.938826 39 H 9.467864 7.465670 9.520395 5.037450 8.088554 40 H 7.143719 6.519435 7.581038 2.783322 5.628340 41 H 3.371838 5.125050 4.127355 3.185703 4.516307 42 H 3.388287 7.774456 4.645840 6.937067 6.028440 43 H 2.134542 7.864244 3.942681 6.556791 4.534058 44 H 2.799574 5.165051 2.694560 3.631029 2.580168 45 H 4.099089 4.604305 3.798733 2.525952 3.094542 46 H 4.288568 7.319559 6.176969 2.624367 3.062927 47 H 4.442127 8.545726 6.759404 3.894343 2.514833 48 H 3.111809 7.776614 5.647059 3.725723 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866768 10.172360 7.450344 5.536698 42 H 11.070691 12.230973 13.937827 11.672002 9.566243 43 H 9.655708 11.096949 13.091866 11.581521 9.261072 44 H 5.955855 7.009076 8.973005 8.261394 6.070445 45 H 4.829034 5.474464 7.277487 6.600975 4.538251 46 H 5.804406 6.861104 8.438375 6.353508 4.009328 47 H 5.388507 6.968947 8.867605 7.527560 5.133051 48 H 6.710701 8.105497 9.918292 8.070958 5.680761 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522802 6.479792 6.126910 4.755449 4.377548 47 H 4.896045 6.910789 6.020250 4.915511 4.848512 48 H 3.518273 5.183748 4.622193 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935457524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000022 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000010 -0.000003023 -0.000001224 2 9 -0.000000972 -0.000001295 -0.000000253 3 9 0.000000984 0.000002909 0.000000946 4 8 0.000000408 0.000000946 0.000000142 5 7 -0.000002125 0.000000755 0.000000908 6 7 -0.000002001 0.000001342 0.000001139 7 7 -0.000003031 0.000002092 0.000001799 8 7 0.000000643 -0.000000785 -0.000000546 9 7 0.000001336 0.000001282 0.000000200 10 6 -0.000002604 0.000002302 0.000001562 11 6 -0.000002383 0.000001319 0.000001221 12 6 -0.000001361 -0.000000195 0.000000267 13 6 -0.000000104 -0.000000205 0.000000017 14 6 0.000000519 -0.000001053 -0.000000615 15 6 0.000001847 -0.000000852 -0.000000890 16 6 0.000000540 -0.000001537 -0.000000710 17 6 0.000000103 -0.000002711 -0.000001175 18 6 0.000000491 -0.000001467 -0.000000836 19 6 0.000000801 0.000000907 -0.000000319 20 6 0.000000579 -0.000000950 -0.000000564 21 6 0.000000191 -0.000001512 -0.000000588 22 6 0.000000569 -0.000001018 -0.000000574 23 6 0.000001133 0.000000121 -0.000000080 24 6 0.000001376 0.000000750 0.000000196 25 6 0.000001270 0.000000166 -0.000000260 26 6 -0.000000015 0.000000392 0.000000223 27 6 0.000000501 0.000001452 0.000000478 28 6 0.000000609 0.000001846 0.000000527 29 6 0.000000087 0.000001189 0.000000516 30 6 -0.000000444 0.000000120 0.000000192 31 6 -0.000000532 -0.000000215 -0.000000036 32 1 -0.000002828 0.000002913 0.000002003 33 1 -0.000002625 0.000000829 0.000001116 34 1 0.000000486 0.000000497 0.000000160 35 1 0.000000134 -0.000001740 -0.000000761 36 1 -0.000000011 -0.000003333 -0.000001388 37 1 -0.000000322 -0.000002322 -0.000000869 38 1 -0.000000001 -0.000001304 -0.000000584 39 1 0.000001810 0.000001643 0.000000121 40 1 0.000001544 0.000000604 -0.000000232 41 1 0.000000869 0.000002005 0.000000600 42 1 0.000000138 0.000001527 0.000000588 43 1 -0.000000787 -0.000000439 0.000000051 44 1 -0.000001900 -0.000000887 0.000000147 45 1 -0.000001478 -0.000000613 0.000000230 46 1 0.000002296 -0.000000210 -0.000000709 47 1 0.000002297 -0.000001641 -0.000001323 48 1 0.000001951 -0.000000600 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001259 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 0.000000099 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 1.64D-11 DEPred=-9.60D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 7.75D-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 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.67098329D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21374 0.78626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.815043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947329 6.664797 2 9 0 -2.011670 10.803081 2.889782 3 9 0 2.350239 9.529770 -0.057545 4 8 0 1.107027 8.410668 4.441998 5 7 0 1.134241 11.170530 5.057575 6 7 0 2.182618 10.901206 5.861187 7 7 0 2.702075 12.555202 4.412911 8 7 0 -0.483036 7.355948 6.490642 9 7 0 3.712663 4.225197 12.039521 10 6 0 3.095549 11.755676 5.439660 11 6 0 1.462558 12.152701 4.199088 12 6 0 -0.086734 10.392884 5.137871 13 6 0 -0.045009 9.172782 4.182602 14 6 0 -1.330231 8.307883 4.366042 15 6 0 -1.303518 7.079302 3.446888 16 6 0 -1.463216 7.860764 5.798672 17 6 0 -2.194721 7.255860 8.035737 18 6 0 -0.875996 7.013141 7.769633 19 6 0 2.938082 4.698468 11.320616 20 6 0 0.107485 6.424507 8.696823 21 6 0 -0.142990 6.372135 10.074299 22 6 0 0.779603 5.803985 10.938437 23 6 0 1.975779 5.285913 10.427746 24 6 0 2.242423 5.340347 9.055412 25 6 0 1.310198 5.907585 8.199321 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175183 9.353308 1.965691 28 6 0 1.265674 9.842701 0.671711 29 6 0 0.286416 10.641212 0.103402 30 6 0 -0.830066 10.957721 0.870909 31 6 0 -0.920386 10.467529 2.162848 32 1 0 4.075900 11.808382 5.891457 33 1 0 0.775090 12.536832 3.457801 34 1 0 0.974039 7.975483 5.303713 35 1 0 -2.195512 8.928145 4.118701 36 1 0 -2.751243 7.051314 8.938278 37 1 0 -1.057088 6.792714 10.479318 38 1 0 0.584403 5.766572 12.004074 39 1 0 3.171431 4.937592 8.667996 40 1 0 1.505848 5.947245 7.134058 41 1 0 1.965550 8.736545 2.373458 42 1 0 0.399751 11.002901 -0.911417 43 1 0 -1.629384 11.578519 0.483772 44 1 0 -0.934956 11.038162 4.903611 45 1 0 -0.171361 10.052827 6.171528 46 1 0 -0.415555 6.478921 3.655479 47 1 0 -2.191354 6.465072 3.611113 48 1 0 -1.283061 7.385941 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828170 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455289 3.838111 5.507739 2.827811 0.000000 6 N 5.987430 5.141101 6.077854 3.061662 1.348118 7 N 7.641818 5.254449 5.409436 4.440966 2.188837 8 N 2.555512 5.213984 7.458666 2.799585 4.384097 9 N 9.343842 12.639393 13.279070 9.057034 10.180054 10 C 7.260259 5.787313 5.977408 4.017291 2.082093 11 C 6.584154 3.950444 5.078057 3.766725 1.345158 12 C 4.072538 2.987899 5.803115 2.416296 1.449815 13 C 4.022204 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723242 3.831237 5.624569 2.928055 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272068 17 C 1.716966 6.252771 9.556597 5.014986 5.939368 18 C 2.539539 6.282225 8.832142 4.118084 5.355390 19 C 8.188734 11.525853 12.375362 8.027987 9.185157 20 C 3.984525 7.575252 9.555708 4.800777 6.068204 21 C 4.696681 8.645376 10.901427 6.118903 7.058572 22 C 6.071700 9.877398 11.715800 7.007547 7.969323 23 C 6.755382 10.156761 11.317768 6.807937 8.010971 24 C 6.293535 9.271125 10.030397 5.656817 7.155544 25 C 4.977566 7.949333 9.076219 4.519312 6.131894 26 C 5.240802 2.369273 3.620454 2.355725 2.961841 27 C 6.417440 3.621024 2.346354 2.650531 3.586602 28 C 7.575739 4.072242 1.343883 4.036205 4.584343 29 C 7.801800 3.615427 2.349590 4.946933 5.053989 30 C 6.868866 2.344345 3.607688 4.795048 4.629467 31 C 5.549011 1.353487 4.062822 3.679078 3.618722 32 H 8.065540 6.861427 6.600046 4.739156 3.123391 33 H 6.732178 3.330850 4.886837 4.254887 2.134255 34 H 4.165836 4.768315 5.749158 0.974487 3.208516 35 H 2.834388 2.249317 6.202164 3.358433 4.122746 36 H 2.452841 7.155908 10.634504 6.078702 6.864750 37 H 4.417746 8.636858 11.407315 6.614409 7.304964 38 H 6.771128 10.732024 12.757840 8.028037 8.818103 39 H 7.120636 9.729144 9.894318 5.846630 7.485640 40 H 4.918516 7.346152 8.078777 3.670790 5.633168 41 H 6.582536 4.511701 2.585917 2.263209 3.717505 42 H 8.834258 4.505995 2.589134 5.989905 6.016347 43 H 7.291731 2.556625 4.508636 5.761144 5.359454 44 H 4.094910 2.295666 6.138470 3.359540 2.079135 45 H 3.531302 3.836596 6.740430 2.705963 2.048109 46 H 4.207382 4.672498 5.544713 2.582346 5.136043 47 H 3.481037 4.401242 6.593747 3.918550 5.940806 48 H 4.619203 3.528294 4.881607 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480042 6.441594 0.000000 9 N 9.223988 11.339111 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032304 0.000000 11 C 2.201658 1.320655 5.660865 11.374563 2.088853 12 C 2.435474 3.602588 3.348137 10.005426 3.474940 13 C 3.281374 4.363516 2.969815 10.016480 4.256130 14 C 4.615288 5.856740 2.477467 10.048950 5.712045 15 C 5.708672 6.852989 3.164516 10.350910 6.722455 16 C 4.747663 6.427109 1.301697 8.885678 6.006794 17 C 6.097402 8.073816 2.308074 7.753217 7.414507 18 C 5.302295 7.401663 1.381215 6.860056 6.610112 19 C 8.297593 10.464241 6.488058 1.157923 9.187743 20 C 5.691032 7.916389 2.466482 5.385899 6.925244 21 C 6.608423 8.853023 3.731772 4.830890 7.807082 22 C 7.329978 9.584221 4.877062 3.508247 8.427501 23 C 7.240702 9.462996 5.082481 2.596094 8.245770 24 C 6.413253 8.591753 4.250744 3.508571 7.413362 25 C 5.582494 7.775926 2.869326 4.832122 6.708456 26 C 3.968307 4.256370 4.434243 11.372208 4.565966 27 C 4.311125 4.309571 5.216734 11.585266 4.639788 28 C 5.375116 4.839161 6.565202 12.913993 5.453554 29 C 6.067557 5.298172 7.223700 13.977673 6.132610 30 C 5.829436 5.251071 6.683906 13.809460 6.076238 31 C 4.847104 4.747988 5.348178 12.569031 5.340839 32 H 2.099620 2.152030 6.400554 9.769101 1.080735 33 H 3.229964 2.150778 6.133723 12.302786 3.150000 34 H 3.214233 4.975285 1.978810 8.181432 4.336952 35 H 5.108547 6.101513 3.321216 10.943658 6.142898 36 H 6.973747 8.972759 3.350893 7.706278 8.279874 37 H 6.978721 9.172724 4.068944 5.637101 8.202045 38 H 8.164179 10.401720 5.836393 3.487564 9.234000 39 H 6.664880 8.738079 4.893307 3.488212 7.544149 40 H 5.159452 7.245736 2.520732 5.647924 6.255878 41 H 4.110611 4.391352 4.985261 10.809137 4.449005 42 H 7.004078 6.004898 8.298797 14.987977 6.940474 43 H 6.626213 5.929046 7.431467 14.701842 6.849614 44 H 3.264196 3.971170 4.035046 10.905873 4.128819 45 H 2.521364 4.196575 2.733519 9.136753 3.756065 46 H 5.583211 6.871281 2.968480 9.613200 6.584474 47 H 6.623726 7.853548 3.464635 10.531501 7.699703 48 H 6.029653 6.830779 4.169507 11.308964 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216275 4.762579 4.810666 3.914175 4.677922 18 C 6.680771 4.355659 4.268651 3.669758 4.344339 19 C 10.414361 8.933209 8.936977 8.922582 9.255005 20 C 7.407972 5.334030 5.287198 4.936578 5.475537 21 C 8.397073 6.366939 6.524210 6.143359 6.765315 22 C 9.283935 7.446818 7.594082 7.342839 7.879666 23 C 9.285061 7.636615 7.628444 7.536993 7.918486 24 C 8.402395 6.804427 6.607888 6.600024 6.859534 25 C 7.417989 5.607299 5.350900 5.237111 5.548879 26 C 3.205111 2.506558 1.523983 2.531169 3.006517 27 C 3.592665 3.568736 2.536958 3.623768 3.675460 28 C 4.221048 4.698754 3.806972 4.768906 4.683880 29 C 4.521343 5.054382 4.348103 5.121335 5.137508 30 C 4.214365 4.367900 3.843128 4.414495 4.679953 31 C 3.558722 3.090519 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181551 6.618658 7.568240 33 H 1.081515 2.856902 3.537617 4.810539 5.839980 34 H 4.348333 2.645103 1.931029 2.509855 3.072166 35 H 4.877058 2.762447 2.165316 1.092984 2.159909 36 H 8.138808 5.719160 5.868627 4.950109 5.679089 37 H 8.632460 6.514128 6.807177 6.304164 7.042580 38 H 10.122826 8.306500 8.554172 8.274275 8.860753 39 H 8.657320 7.268950 6.957089 7.080299 7.202226 40 H 6.864664 5.126869 4.639002 4.612794 4.771720 41 H 3.905899 3.820642 2.739645 3.875089 3.819099 42 H 5.344984 6.099399 5.431038 6.173129 6.106600 43 H 4.867583 5.044416 4.688193 5.085132 5.397147 44 H 2.736169 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188949 46 H 6.001216 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236341 5.758852 10.319746 6.777576 27 C 4.886776 7.252655 6.585550 10.596696 7.417951 28 C 6.136827 8.537855 7.935595 11.944005 8.799311 29 C 6.574816 8.974330 8.560678 12.968169 9.573897 30 C 5.854475 8.179293 7.946963 12.750434 9.092523 31 C 4.506563 6.813926 6.585652 11.490629 7.752121 32 H 6.802508 8.040155 7.144449 9.017831 7.252897 33 H 5.688172 7.593810 7.199246 11.311160 8.077968 34 H 2.489650 4.245333 3.229473 7.127371 3.830097 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776262 4.027370 2.685754 4.597608 2.150682 41 H 4.924990 7.180647 6.337446 9.864254 6.984474 42 H 7.639958 10.041074 9.638794 13.993270 10.647318 43 H 6.488257 8.719929 8.630993 13.624758 9.850622 44 H 3.343060 5.069816 4.941493 9.816827 6.063081 45 H 2.571585 3.923301 3.505730 8.053005 4.429399 46 H 2.756875 4.791213 4.174166 8.554017 5.068696 47 H 2.695098 4.494736 4.395889 9.427005 5.581286 48 H 3.437675 5.711746 5.399206 10.229411 6.521052 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086715 9.048652 7.955542 6.740568 27 C 8.739250 9.657347 9.422900 8.216265 7.123860 28 C 10.121157 11.043240 10.791144 9.566173 8.494235 29 C 10.854869 11.876025 11.752670 10.586010 9.433942 30 C 10.305439 11.423973 11.461907 10.391399 9.153701 31 C 8.942464 10.082141 10.175730 9.154169 7.887180 32 H 8.052824 8.508252 8.217727 7.430191 6.913375 33 H 9.089797 10.064351 10.129048 9.234485 8.167942 34 H 5.155286 6.041798 5.873073 4.756888 3.574039 35 H 6.798175 8.069726 8.394616 7.545772 6.169704 36 H 2.924861 4.245390 5.261168 5.279945 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327024 9.130457 8.762336 7.500622 6.509469 42 H 11.934174 12.945734 12.796266 11.610238 10.478392 43 H 11.013356 12.183943 12.307588 11.286217 10.016503 44 H 7.009638 8.170400 8.489807 7.732935 6.498095 45 H 5.364692 6.456036 6.741593 6.029146 4.846648 46 H 6.425491 7.411168 7.280477 6.125395 4.893991 47 H 6.780649 7.934311 8.076008 7.110821 5.798561 48 H 7.825735 8.926589 8.916024 7.805452 6.523614 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463807 6.245560 7.015985 7.070929 33 H 3.044615 3.538544 3.906573 3.883834 3.429596 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287393 8.326642 9.605394 10.008485 9.166972 37 H 8.326583 9.166325 10.530280 11.147895 10.474748 38 H 10.060633 10.676274 12.062397 12.863783 12.365117 39 H 8.192195 8.270698 9.572491 10.686761 10.632427 40 H 5.931110 6.198599 7.549450 8.541104 8.353945 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347505 3.694311 4.800461 5.516764 5.290114 47 H 4.007646 4.731057 5.656811 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281181 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972130 4.165173 0.000000 34 H 4.434431 4.965693 4.924721 0.000000 35 H 2.796607 7.125240 4.720581 3.515376 0.000000 36 H 7.805704 8.861303 8.518307 5.286007 5.201889 37 H 9.093219 8.517803 9.254916 5.684304 6.805404 38 H 11.009683 9.276751 10.904658 7.065829 8.938824 39 H 9.467847 7.465587 9.520349 5.037431 8.088552 40 H 7.143705 6.519368 7.580998 2.783295 5.628340 41 H 3.371838 5.125044 4.127370 3.185703 4.516307 42 H 3.388287 7.774443 4.645847 6.937067 6.028440 43 H 2.134542 7.864233 3.942678 6.556791 4.534059 44 H 2.799574 5.165051 2.694556 3.631025 2.580166 45 H 4.099089 4.604307 3.798732 2.525946 3.094543 46 H 4.288566 7.319557 6.176973 2.624374 3.062927 47 H 4.442128 8.545725 6.759406 3.894348 2.514834 48 H 3.111808 7.776611 5.647063 3.725730 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304743 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753630 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866780 10.172368 7.450329 5.536681 42 H 11.070695 12.230981 13.937831 11.671989 9.566231 43 H 9.655714 11.096954 13.091866 11.581505 9.261060 44 H 5.955870 7.009084 8.972998 8.261353 6.070408 45 H 4.829055 5.474478 7.277483 6.600927 4.538204 46 H 5.804397 6.861108 8.438388 6.353541 4.009361 47 H 5.388491 6.968941 8.867611 7.527598 5.133088 48 H 6.710692 8.105498 9.918300 8.070984 5.680785 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479788 6.126908 4.755448 4.377549 47 H 4.896043 6.910788 6.020250 4.915510 4.848513 48 H 3.518273 5.183747 4.622192 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938364511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000015 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000146 -0.000002976 -0.000001258 2 9 -0.000001016 -0.000001312 -0.000000259 3 9 0.000001045 0.000002917 0.000000909 4 8 0.000000389 0.000000861 0.000000254 5 7 -0.000002041 0.000000737 0.000000881 6 7 -0.000002066 0.000001464 0.000001175 7 7 -0.000002933 0.000002198 0.000001708 8 7 0.000000666 -0.000000930 -0.000000568 9 7 0.000001287 0.000001223 0.000000153 10 6 -0.000002607 0.000002199 0.000001711 11 6 -0.000002551 0.000001188 0.000001188 12 6 -0.000001403 -0.000000274 0.000000268 13 6 -0.000000045 0.000000030 0.000000016 14 6 0.000000530 -0.000001141 -0.000000608 15 6 0.000001855 -0.000000872 -0.000000889 16 6 0.000000291 -0.000001477 -0.000000814 17 6 0.000000150 -0.000002633 -0.000001131 18 6 0.000000423 -0.000001517 -0.000000705 19 6 0.000001133 0.000000786 -0.000000018 20 6 0.000000611 -0.000000938 -0.000000547 21 6 0.000000209 -0.000001429 -0.000000650 22 6 0.000000386 -0.000000908 -0.000000480 23 6 0.000000933 0.000000197 -0.000000156 24 6 0.000001370 0.000000727 -0.000000124 25 6 0.000001216 0.000000135 -0.000000269 26 6 -0.000000006 0.000000396 0.000000165 27 6 0.000000463 0.000001503 0.000000497 28 6 0.000000544 0.000001841 0.000000629 29 6 0.000000079 0.000001200 0.000000468 30 6 -0.000000449 0.000000111 0.000000151 31 6 -0.000000404 -0.000000320 0.000000045 32 1 -0.000002815 0.000002956 0.000002020 33 1 -0.000002581 0.000000814 0.000001080 34 1 0.000000530 0.000000555 0.000000071 35 1 0.000000122 -0.000001769 -0.000000755 36 1 0.000000043 -0.000003322 -0.000001371 37 1 -0.000000285 -0.000002269 -0.000000868 38 1 0.000000041 -0.000001295 -0.000000558 39 1 0.000001838 0.000001566 0.000000132 40 1 0.000001525 0.000000574 -0.000000211 41 1 0.000000863 0.000002046 0.000000598 42 1 0.000000130 0.000001518 0.000000586 43 1 -0.000000821 -0.000000452 0.000000039 44 1 -0.000001847 -0.000000909 0.000000159 45 1 -0.000001485 -0.000000562 0.000000180 46 1 0.000002270 -0.000000194 -0.000000724 47 1 0.000002305 -0.000001629 -0.000001326 48 1 0.000001960 -0.000000612 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000022 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -3.27D-11 DEPred=-4.82D-11 R= 6.80D-01 Trust test= 6.80D-01 RLast= 6.05D-05 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 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.17406788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83737 0.16263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 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0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.848287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.947333 6.664798 2 9 0 -2.011670 10.803079 2.889781 3 9 0 2.350241 9.529770 -0.057543 4 8 0 1.107028 8.410670 4.442000 5 7 0 1.134239 11.170533 5.057575 6 7 0 2.182615 10.901211 5.861188 7 7 0 2.702072 12.555205 4.412911 8 7 0 -0.483036 7.355948 6.490642 9 7 0 3.712661 4.225189 12.039518 10 6 0 3.095545 11.755682 5.439661 11 6 0 1.462555 12.152703 4.199086 12 6 0 -0.086736 10.392885 5.137871 13 6 0 -0.045009 9.172783 4.182603 14 6 0 -1.330230 8.307883 4.366042 15 6 0 -1.303515 7.079301 3.446889 16 6 0 -1.463216 7.860765 5.798672 17 6 0 -2.194719 7.255864 8.035739 18 6 0 -0.875995 7.013143 7.769634 19 6 0 2.938080 4.698462 11.320613 20 6 0 0.107485 6.424507 8.696823 21 6 0 -0.142987 6.372139 10.074300 22 6 0 0.779606 5.803988 10.938437 23 6 0 1.975778 5.285909 10.427745 24 6 0 2.242419 5.340338 9.055410 25 6 0 1.310195 5.907578 8.199320 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175184 9.353309 1.965692 28 6 0 1.265676 9.842701 0.671712 29 6 0 0.286417 10.641210 0.103402 30 6 0 -0.830066 10.957719 0.870907 31 6 0 -0.920386 10.467528 2.162847 32 1 0 4.075896 11.808390 5.891459 33 1 0 0.775087 12.536833 3.457799 34 1 0 0.974040 7.975484 5.303714 35 1 0 -2.195512 8.928143 4.118700 36 1 0 -2.751241 7.051319 8.938280 37 1 0 -1.057083 6.792723 10.479319 38 1 0 0.584408 5.766577 12.004075 39 1 0 3.171425 4.937579 8.667993 40 1 0 1.505843 5.947235 7.134056 41 1 0 1.965552 8.736547 2.373460 42 1 0 0.399752 11.002898 -0.911417 43 1 0 -1.629385 11.578515 0.483770 44 1 0 -0.934958 11.038162 4.903610 45 1 0 -0.171362 10.052829 6.171528 46 1 0 -0.415551 6.478921 3.655482 47 1 0 -2.191351 6.465070 3.611115 48 1 0 -1.283057 7.385940 2.398718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828168 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455286 3.838111 5.507739 2.827811 0.000000 6 N 5.987427 5.141101 6.077855 3.061662 1.348118 7 N 7.641815 5.254449 5.409436 4.440966 2.188837 8 N 2.555512 5.213985 7.458665 2.799585 4.384098 9 N 9.343841 12.639395 13.279069 9.057034 10.180059 10 C 7.260256 5.787313 5.977409 4.017292 2.082093 11 C 6.584151 3.950444 5.078056 3.766725 1.345158 12 C 4.072535 2.987899 5.803115 2.416296 1.449815 13 C 4.022203 2.863042 4.882980 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723244 3.831237 5.624569 2.928055 5.027438 16 C 1.734138 4.173687 7.184935 2.957890 4.272068 17 C 1.716966 6.252770 9.556596 5.014985 5.939366 18 C 2.539539 6.282224 8.832141 4.118084 5.355390 19 C 8.188734 11.525854 12.375360 8.027987 9.185163 20 C 3.984525 7.575253 9.555708 4.800777 6.068206 21 C 4.696681 8.645376 10.901425 6.118901 7.058571 22 C 6.071701 9.877399 11.715798 7.007546 7.969324 23 C 6.755381 10.156762 11.317767 6.807937 8.010975 24 C 6.293534 9.271127 10.030398 5.656819 7.155552 25 C 4.977566 7.949335 9.076219 4.519314 6.131902 26 C 5.240801 2.369273 3.620454 2.355725 2.961841 27 C 6.417439 3.621024 2.346354 2.650530 3.586602 28 C 7.575738 4.072242 1.343883 4.036205 4.584343 29 C 7.801799 3.615427 2.349590 4.946932 5.053989 30 C 6.868865 2.344345 3.607688 4.795048 4.629467 31 C 5.549010 1.353488 4.062822 3.679077 3.618722 32 H 8.065537 6.861428 6.600047 4.739157 3.123391 33 H 6.732175 3.330850 4.886836 4.254886 2.134255 34 H 4.165836 4.768315 5.749158 0.974487 3.208518 35 H 2.834387 2.249317 6.202164 3.358433 4.122746 36 H 2.452841 7.155907 10.634504 6.078702 6.864747 37 H 4.417747 8.636857 11.407312 6.614406 7.304959 38 H 6.771128 10.732023 12.757837 8.028034 8.818102 39 H 7.120636 9.729147 9.894319 5.846633 7.485651 40 H 4.918515 7.346155 8.078778 3.670794 5.633179 41 H 6.582535 4.511701 2.585917 2.263209 3.717505 42 H 8.834257 4.505995 2.589134 5.989905 6.016347 43 H 7.291729 2.556625 4.508636 5.761144 5.359455 44 H 4.094906 2.295666 6.138471 3.359540 2.079135 45 H 3.531299 3.836597 6.740430 2.705963 2.048109 46 H 4.207384 4.672498 5.544713 2.582346 5.136043 47 H 3.481040 4.401242 6.593746 3.918550 5.940806 48 H 4.619205 3.528295 4.881607 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480044 6.441595 0.000000 9 N 9.223995 11.339118 7.628601 0.000000 10 C 1.319563 1.359513 5.767882 10.032311 0.000000 11 C 2.201658 1.320655 5.660866 11.374569 2.088853 12 C 2.435474 3.602588 3.348138 10.005430 3.474940 13 C 3.281375 4.363516 2.969815 10.016481 4.256130 14 C 4.615289 5.856740 2.477467 10.048949 5.712045 15 C 5.708672 6.852988 3.164514 10.350905 6.722456 16 C 4.747663 6.427109 1.301697 8.885678 6.006794 17 C 6.097400 8.073814 2.308074 7.753217 7.414505 18 C 5.302296 7.401663 1.381215 6.860055 6.610113 19 C 8.297600 10.464248 6.488058 1.157923 9.187750 20 C 5.691035 7.916392 2.466482 5.385898 6.925247 21 C 6.608421 8.853022 3.731771 4.830890 7.807080 22 C 7.329978 9.584222 4.877061 3.508247 8.427501 23 C 7.240708 9.463002 5.082481 2.596094 8.245776 24 C 6.413263 8.591763 4.250744 3.508571 7.413373 25 C 5.582504 7.775935 2.869326 4.832122 6.708465 26 C 3.968308 4.256370 4.434243 11.372208 4.565967 27 C 4.311126 4.309571 5.216734 11.585265 4.639789 28 C 5.375117 4.839161 6.565202 12.913992 5.453554 29 C 6.067558 5.298172 7.223700 13.977673 6.132610 30 C 5.829437 5.251071 6.683906 13.809460 6.076239 31 C 4.847105 4.747988 5.348178 12.569032 5.340839 32 H 2.099620 2.152030 6.400556 9.769110 1.080735 33 H 3.229964 2.150778 6.133724 12.302791 3.150000 34 H 3.214236 4.975286 1.978810 8.181431 4.336953 35 H 5.108547 6.101513 3.321216 10.943657 6.142898 36 H 6.973744 8.972756 3.350893 7.706278 8.279872 37 H 6.978715 9.172718 4.068944 5.637101 8.202039 38 H 8.164177 10.401718 5.836393 3.487564 9.233998 39 H 6.664894 8.738092 4.893307 3.488211 7.544164 40 H 5.159466 7.245748 2.520732 5.647924 6.255892 41 H 4.110612 4.391352 4.985260 10.809136 4.449005 42 H 7.004079 6.004898 8.298797 14.987976 6.940474 43 H 6.626214 5.929046 7.431467 14.701843 6.849614 44 H 3.264196 3.971170 4.035047 10.905877 4.128819 45 H 2.521363 4.196575 2.733521 9.136757 3.756065 46 H 5.583212 6.871281 2.968478 9.613194 6.584474 47 H 6.623727 7.853547 3.464633 10.531496 7.699703 48 H 6.029653 6.830778 4.169505 11.308960 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956855 2.518806 1.506662 2.483360 17 C 7.216273 4.762577 4.810665 3.914175 4.677923 18 C 6.680772 4.355659 4.268651 3.669757 4.344338 19 C 10.414367 8.933212 8.936978 8.922581 9.255002 20 C 7.407974 5.334032 5.287198 4.936577 5.475535 21 C 8.397072 6.366938 6.524209 6.143359 6.765314 22 C 9.283935 7.446818 7.594081 7.342838 7.879664 23 C 9.285066 7.636618 7.628445 7.536992 7.918482 24 C 8.402403 6.804433 6.607890 6.600023 6.859529 25 C 7.417996 5.607305 5.350902 5.237110 5.548874 26 C 3.205110 2.506558 1.523983 2.531169 3.006517 27 C 3.592664 3.568736 2.536957 3.623768 3.675460 28 C 4.221047 4.698754 3.806972 4.768906 4.683880 29 C 4.521343 5.054382 4.348103 5.121334 5.137508 30 C 4.214365 4.367900 3.843128 4.414494 4.679953 31 C 3.558721 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181551 6.618659 7.568241 33 H 1.081515 2.856902 3.537616 4.810539 5.839979 34 H 4.348334 2.645104 1.931029 2.509855 3.072165 35 H 4.877058 2.762447 2.165316 1.092984 2.159909 36 H 8.138805 5.719158 5.868626 4.950109 5.679090 37 H 8.632456 6.514125 6.807174 6.304164 7.042580 38 H 10.122825 8.306498 8.554170 8.274274 8.860751 39 H 8.657331 7.268957 6.957092 7.080298 7.202220 40 H 6.864674 5.126877 4.639006 4.612794 4.771715 41 H 3.905898 3.820642 2.739645 3.875089 3.819098 42 H 5.344983 6.099399 5.431038 6.173129 6.106600 43 H 4.867583 5.044416 4.688193 5.085132 5.397147 44 H 2.736170 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765428 4.188949 46 H 6.001215 4.198179 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788069 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319746 6.777576 27 C 4.886776 7.252655 6.585549 10.596695 7.417951 28 C 6.136827 8.537854 7.935594 11.944004 8.799311 29 C 6.574815 8.974329 8.560677 12.968169 9.573896 30 C 5.854474 8.179292 7.946963 12.750434 9.092523 31 C 4.506562 6.813925 6.585652 11.490630 7.752121 32 H 6.802508 8.040153 7.144450 9.017839 7.252900 33 H 5.688172 7.593808 7.199246 11.311165 8.077970 34 H 2.489650 4.245333 3.229473 7.127371 3.830096 35 H 2.120816 4.259074 4.328703 9.803648 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734923 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776262 4.027369 2.685753 4.597608 2.150682 41 H 4.924990 7.180647 6.337445 9.864253 6.984473 42 H 7.639958 10.041073 9.638793 13.993270 10.647318 43 H 6.488256 8.719929 8.630993 13.624759 9.850623 44 H 3.343059 5.069814 4.941493 9.816830 6.063083 45 H 2.571585 3.923299 3.505730 8.053009 4.429401 46 H 2.756875 4.791214 4.174165 8.554012 5.068693 47 H 2.695098 4.494738 4.395888 9.427000 5.581283 48 H 3.437675 5.711747 5.399206 10.229407 6.521050 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086714 9.048652 7.955543 6.740569 27 C 8.739248 9.657345 9.422899 8.216265 7.123861 28 C 10.121155 11.043238 10.791144 9.566174 8.494236 29 C 10.854868 11.876024 11.752670 10.586011 9.433943 30 C 10.305438 11.423972 11.461908 10.391400 9.153702 31 C 8.942463 10.082141 10.175730 9.154170 7.887182 32 H 8.052823 8.508253 8.217734 7.430203 6.913386 33 H 9.089796 10.064351 10.129052 9.234492 8.167948 34 H 5.155284 6.041796 5.873073 4.756890 3.574041 35 H 6.798175 8.069726 8.394616 7.545772 6.169704 36 H 2.924862 4.245391 5.261168 5.279945 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327022 9.130454 8.762335 7.500623 6.509470 42 H 11.934172 12.945733 12.796266 11.610239 10.478393 43 H 11.013355 12.183943 12.307588 11.286218 10.016504 44 H 7.009638 8.170401 8.489810 7.732940 6.498100 45 H 5.364691 6.456037 6.741596 6.029153 4.846654 46 H 6.425489 7.411165 7.280473 6.125389 4.893985 47 H 6.780648 7.934309 8.076004 7.110815 5.798555 48 H 7.825734 8.926587 8.916020 7.805448 6.523610 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463808 6.245561 7.015986 7.070929 33 H 3.044614 3.538543 3.906572 3.883833 3.429595 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287392 8.326641 9.605393 10.008484 9.166972 37 H 8.326580 9.166322 10.530277 11.147893 10.474746 38 H 10.060631 10.676272 12.062394 12.863781 12.365116 39 H 8.192198 8.270700 9.572492 10.686763 10.632429 40 H 5.931113 6.198601 7.549452 8.541106 8.353948 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917406 4.969037 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347505 3.694311 4.800461 5.516764 5.290114 47 H 4.007645 4.731057 5.656811 5.990286 5.435598 48 H 2.667872 3.178208 3.938815 4.281181 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972130 4.165173 0.000000 34 H 4.434431 4.965695 4.924722 0.000000 35 H 2.796607 7.125240 4.720581 3.515376 0.000000 36 H 7.805703 8.861301 8.518305 5.286007 5.201889 37 H 9.093217 8.517796 9.254912 5.684301 6.805404 38 H 11.009682 9.276749 10.904657 7.065827 8.938824 39 H 9.467850 7.465605 9.520358 5.037434 8.088552 40 H 7.143707 6.519383 7.581007 2.783300 5.628340 41 H 3.371838 5.125045 4.127368 3.185703 4.516306 42 H 3.388287 7.774444 4.645846 6.937067 6.028439 43 H 2.134542 7.864234 3.942678 6.556791 4.534059 44 H 2.799575 5.165051 2.694557 3.631026 2.580166 45 H 4.099090 4.604306 3.798732 2.525947 3.094544 46 H 4.288566 7.319558 6.176972 2.624373 3.062927 47 H 4.442128 8.545725 6.759405 3.894347 2.514834 48 H 3.111808 7.776612 5.647062 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304745 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294357 4.960115 4.302248 0.000000 40 H 4.753629 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866777 10.172365 7.450331 5.536683 42 H 11.070694 12.230978 13.937829 11.671991 9.566232 43 H 9.655713 11.096952 13.091865 11.581507 9.261062 44 H 5.955868 7.009080 8.972997 8.261360 6.070415 45 H 4.829053 5.474473 7.277482 6.600935 4.538213 46 H 5.804398 6.861107 8.438386 6.353534 4.009354 47 H 5.388493 6.968942 8.867610 7.527590 5.133080 48 H 6.710693 8.105498 9.918298 8.070978 5.680780 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522798 6.479788 6.126908 4.755448 4.377548 47 H 4.896043 6.910788 6.020250 4.915510 4.848514 48 H 3.518272 5.183747 4.622192 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938242846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1401 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1734. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 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 0.000000172 -0.000003006 -0.000001272 2 9 -0.000001007 -0.000001306 -0.000000261 3 9 0.000001065 0.000002898 0.000000874 4 8 0.000000403 0.000000833 0.000000269 5 7 -0.000001977 0.000000785 0.000000853 6 7 -0.000002069 0.000001403 0.000001132 7 7 -0.000002915 0.000002220 0.000001666 8 7 0.000000684 -0.000000868 -0.000000609 9 7 0.000001298 0.000001252 0.000000171 10 6 -0.000002618 0.000002180 0.000001746 11 6 -0.000002622 0.000001187 0.000001254 12 6 -0.000001437 -0.000000302 0.000000288 13 6 -0.000000058 0.000000058 -0.000000022 14 6 0.000000554 -0.000001117 -0.000000557 15 6 0.000001856 -0.000000875 -0.000000886 16 6 0.000000243 -0.000001473 -0.000000837 17 6 0.000000142 -0.000002654 -0.000001185 18 6 0.000000376 -0.000001572 -0.000000567 19 6 0.000001111 0.000000774 -0.000000044 20 6 0.000000629 -0.000000922 -0.000000579 21 6 0.000000192 -0.000001485 -0.000000633 22 6 0.000000388 -0.000000934 -0.000000490 23 6 0.000000946 0.000000206 -0.000000162 24 6 0.000001397 0.000000755 -0.000000070 25 6 0.000001237 0.000000170 -0.000000274 26 6 0.000000006 0.000000408 0.000000132 27 6 0.000000429 0.000001506 0.000000504 28 6 0.000000526 0.000001843 0.000000689 29 6 0.000000091 0.000001202 0.000000436 30 6 -0.000000461 0.000000134 0.000000171 31 6 -0.000000369 -0.000000341 0.000000078 32 1 -0.000002805 0.000002949 0.000002007 33 1 -0.000002573 0.000000823 0.000001088 34 1 0.000000513 0.000000586 0.000000060 35 1 0.000000133 -0.000001771 -0.000000755 36 1 0.000000044 -0.000003322 -0.000001377 37 1 -0.000000303 -0.000002305 -0.000000875 38 1 0.000000027 -0.000001320 -0.000000567 39 1 0.000001851 0.000001598 0.000000132 40 1 0.000001539 0.000000590 -0.000000208 41 1 0.000000856 0.000002042 0.000000580 42 1 0.000000129 0.000001524 0.000000584 43 1 -0.000000815 -0.000000440 0.000000037 44 1 -0.000001838 -0.000000911 0.000000159 45 1 -0.000001488 -0.000000562 0.000000171 46 1 0.000002263 -0.000000195 -0.000000731 47 1 0.000002301 -0.000001629 -0.000001327 48 1 0.000001958 -0.000000617 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001256 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 0.000000049 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 8.09D-11 DEPred=-1.85D-12 R=-4.38D+01 Trust test=-4.38D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.04351380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95441 A9 2.00627 -0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 -0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92738 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 -0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23656 0.00000 0.00000 -0.00002 -0.00002 1.23654 D6 -0.88328 -0.00000 0.00000 -0.00002 -0.00002 -0.88330 D7 -2.98145 0.00000 0.00000 -0.00002 -0.00002 -2.98147 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 -0.00000 0.00000 0.00000 0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.833599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963096 7.947271 6.664775 2 9 0 -2.011657 10.803109 2.889805 3 9 0 2.350215 9.529757 -0.057559 4 8 0 1.107017 8.410640 4.441983 5 7 0 1.134268 11.170501 5.057578 6 7 0 2.182652 10.901153 5.861174 7 7 0 2.702110 12.555163 4.412916 8 7 0 -0.483043 7.355956 6.490641 9 7 0 3.712686 4.225287 12.039546 10 6 0 3.095587 11.755619 5.439648 11 6 0 1.462586 12.152680 4.199101 12 6 0 -0.086715 10.392867 5.137878 13 6 0 -0.045011 9.172772 4.182600 14 6 0 -1.330243 8.307888 4.366040 15 6 0 -1.303553 7.079315 3.446874 16 6 0 -1.463227 7.860756 5.798666 17 6 0 -2.194742 7.255805 8.035716 18 6 0 -0.876008 7.013124 7.769625 19 6 0 2.938099 4.698538 11.320634 20 6 0 0.107479 6.424509 8.696820 21 6 0 -0.143021 6.372095 10.074290 22 6 0 0.779579 5.803967 10.938434 23 6 0 1.975788 5.285959 10.427757 24 6 0 2.242457 5.340435 9.055430 25 6 0 1.310226 5.907651 8.199332 26 6 0 0.060973 9.664507 2.744029 27 6 0 1.175170 9.353298 1.965683 28 6 0 1.265660 9.842699 0.671706 29 6 0 0.286410 10.641228 0.103409 30 6 0 -0.830063 10.957747 0.870925 31 6 0 -0.920383 10.467547 2.162861 32 1 0 4.075945 11.808307 5.891434 33 1 0 0.775112 12.536830 3.457830 34 1 0 0.974032 7.975463 5.303702 35 1 0 -2.195517 8.928164 4.118711 36 1 0 -2.751270 7.051237 8.938248 37 1 0 -1.057147 6.792623 10.479300 38 1 0 0.584358 5.766521 12.004067 39 1 0 3.171491 4.937730 8.668024 40 1 0 1.505897 5.947343 7.134074 41 1 0 1.965531 8.736520 2.373440 42 1 0 0.399743 11.002923 -0.911408 43 1 0 -1.629375 11.578560 0.483798 44 1 0 -0.934931 11.038157 4.903629 45 1 0 -0.171338 10.052803 6.171533 46 1 0 -0.415595 6.478922 3.655453 47 1 0 -2.191395 6.465094 3.611101 48 1 0 -1.283101 7.385965 2.398706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828192 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660615 4.226025 4.800400 0.000000 5 N 5.455336 3.838106 5.507740 2.827814 0.000000 6 N 5.987480 5.141096 6.077845 3.061657 1.348118 7 N 7.641865 5.254442 5.409442 4.440973 2.188837 8 N 2.555512 5.213975 7.458665 2.799580 4.384075 9 N 9.343843 12.639367 13.279069 9.057023 10.179985 10 C 7.260309 5.787306 5.977402 4.017291 2.082093 11 C 6.584198 3.950438 5.078068 3.766733 1.345158 12 C 4.072582 2.987897 5.803116 2.416297 1.449815 13 C 4.022222 2.863042 4.882980 1.405451 2.479356 14 C 2.842611 2.978207 5.882768 2.440606 3.840129 15 C 3.723214 3.831237 5.624565 2.928056 5.027439 16 C 1.734138 4.173690 7.184935 2.957891 4.272073 17 C 1.716966 6.252782 9.556600 5.014995 5.939399 18 C 2.539540 6.282223 8.832144 4.118087 5.355389 19 C 8.188736 11.525829 12.375361 8.027976 9.185095 20 C 3.984526 7.575242 9.555710 4.800775 6.068181 21 C 4.696679 8.645375 10.901442 6.118917 7.058581 22 C 6.071699 9.877391 11.715813 7.007556 7.969314 23 C 6.755383 10.156741 11.317768 6.807929 8.010918 24 C 6.293537 9.271096 10.030384 5.656791 7.155457 25 C 4.977569 7.949307 9.076205 4.519284 6.131816 26 C 5.240815 2.369273 3.620454 2.355725 2.961840 27 C 6.417447 3.621024 2.346354 2.650530 3.586603 28 C 7.575744 4.072242 1.343883 4.036204 4.584343 29 C 7.801808 3.615427 2.349590 4.946932 5.053987 30 C 6.868879 2.344345 3.607688 4.795048 4.629463 31 C 5.549027 1.353488 4.062822 3.679077 3.618718 32 H 8.065591 6.861420 6.600034 4.739154 3.123391 33 H 6.732218 3.330844 4.886860 4.254898 2.134255 34 H 4.165848 4.768314 5.749160 0.974487 3.208507 35 H 2.834391 2.249318 6.202163 3.358432 4.122744 36 H 2.452840 7.155922 10.634508 6.078713 6.864790 37 H 4.417743 8.636870 11.407341 6.614438 7.305011 38 H 6.771125 10.732021 12.757861 8.028054 8.818112 39 H 7.120640 9.729106 9.894292 5.846587 7.485521 40 H 4.918521 7.346119 8.078747 3.670735 5.633056 41 H 6.582540 4.511700 2.585916 2.263209 3.717507 42 H 8.834265 4.505995 2.589134 5.989904 6.016345 43 H 7.291745 2.556625 4.508636 5.761144 5.359450 44 H 4.094956 2.295664 6.138473 3.359540 2.079134 45 H 3.531355 3.836596 6.740430 2.705963 2.048109 46 H 4.207355 4.672496 5.544706 2.582347 5.136044 47 H 3.480991 4.401243 6.593743 3.918550 5.940807 48 H 4.619177 3.528292 4.881605 3.307205 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480019 6.441575 0.000000 9 N 9.223908 11.339029 7.628602 0.000000 10 C 1.319563 1.359513 5.767860 10.032216 0.000000 11 C 2.201658 1.320655 5.660846 11.374492 2.088853 12 C 2.435475 3.602588 3.348114 10.005374 3.474940 13 C 3.281371 4.363518 2.969806 10.016461 4.256128 14 C 4.615287 5.856741 2.477469 10.048953 5.712044 15 C 5.708669 6.852991 3.164536 10.350948 6.722455 16 C 4.747668 6.427114 1.301697 8.885679 6.006799 17 C 6.097440 8.073849 2.308073 7.753219 7.414545 18 C 5.302297 7.401664 1.381215 6.860056 6.610115 19 C 8.297520 10.464169 6.488059 1.157923 9.187665 20 C 5.691008 7.916367 2.466483 5.385899 6.925221 21 C 6.608440 8.853037 3.731774 4.830890 7.807101 22 C 7.329972 9.584215 4.877063 3.508247 8.427497 23 C 7.240641 9.462938 5.082482 2.596093 8.245707 24 C 6.413146 8.591654 4.250743 3.508572 7.413251 25 C 5.582399 7.775842 2.869325 4.832122 6.708361 26 C 3.968300 4.256370 4.434238 11.372193 4.565961 27 C 4.311117 4.309575 5.216732 11.585258 4.639783 28 C 5.375107 4.839163 6.565200 12.913986 5.453547 29 C 6.067548 5.298169 7.223697 13.977662 6.132601 30 C 5.829428 5.251065 6.683901 13.809442 6.076229 31 C 4.847097 4.747983 5.348172 12.569011 5.340831 32 H 2.099620 2.152030 6.400535 9.769004 1.080735 33 H 3.229964 2.150778 6.133706 12.302721 3.150000 34 H 3.214218 4.975280 1.978808 8.181420 4.336941 35 H 5.108545 6.101511 3.321214 10.943653 6.142896 36 H 6.973795 8.972803 3.350893 7.706282 8.279924 37 H 6.978783 9.172781 4.068948 5.637099 8.202111 38 H 8.164197 10.401736 5.836395 3.487563 9.234021 39 H 6.664730 8.737938 4.893305 3.488213 7.543990 40 H 5.159313 7.245614 2.520730 5.647924 6.255739 41 H 4.110604 4.391361 4.985260 10.809134 4.449002 42 H 7.004069 6.004895 8.298795 14.987966 6.940464 43 H 6.626205 5.929037 7.431462 14.701821 6.849604 44 H 3.264197 3.971168 4.035023 10.905817 4.128819 45 H 2.521366 4.196575 2.733491 9.136693 3.756067 46 H 5.583209 6.871284 2.968507 9.613251 6.584473 47 H 6.623725 7.853549 3.464658 10.531552 7.699702 48 H 6.029650 6.830781 4.169524 11.309004 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827212 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216304 4.762604 4.810677 3.914174 4.677910 18 C 6.680770 4.355656 4.268652 3.669760 4.344347 19 C 10.414298 8.933160 8.936959 8.922585 9.255042 20 C 7.407951 5.334009 5.287191 4.936580 5.475556 21 C 8.397082 6.366942 6.524218 6.143363 6.765326 22 C 9.283925 7.446806 7.594083 7.342842 7.879684 23 C 9.285009 7.636573 7.628430 7.536996 7.918518 24 C 8.402310 6.804361 6.607858 6.600026 6.859576 25 C 7.417914 5.607237 5.350871 5.237112 5.548918 26 C 3.205115 2.506558 1.523983 2.531169 3.006516 27 C 3.592674 3.568737 2.536957 3.623767 3.675458 28 C 4.221056 4.698755 3.806972 4.768905 4.683876 29 C 4.521346 5.054382 4.348103 5.121334 5.137505 30 C 4.214364 4.367899 3.843128 4.414494 4.679951 31 C 3.558720 3.090519 2.553833 3.112251 3.643573 32 H 3.132448 4.460836 5.181548 6.618657 7.568238 33 H 1.081515 2.856902 3.537624 4.810542 5.839986 34 H 4.348329 2.645094 1.931028 2.509860 3.072179 35 H 4.877057 2.762445 2.165316 1.092984 2.159909 36 H 8.138846 5.719192 5.868640 4.950108 5.679072 37 H 8.632506 6.514160 6.807199 6.304170 7.042579 38 H 10.122835 8.306501 8.554180 8.274279 8.860766 39 H 8.657201 7.268863 6.957047 7.080299 7.202278 40 H 6.864558 5.126782 4.638956 4.612794 4.771772 41 H 3.905911 3.820644 2.739645 3.875087 3.819096 42 H 5.344987 6.099399 5.431038 6.173128 6.106597 43 H 4.867578 5.044415 4.688193 5.085133 5.397146 44 H 2.736166 1.091211 2.188950 2.810630 4.234435 45 H 3.312050 1.091443 2.178593 2.765428 4.188950 46 H 6.001221 4.198180 2.769846 2.164863 1.091992 47 H 6.785717 4.710427 3.502156 2.169656 1.092018 48 H 5.788074 4.239796 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224407 1.367025 0.000000 19 C 7.737145 6.608809 5.702138 0.000000 20 C 3.595723 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024283 2.501933 3.721218 1.401043 22 C 5.973088 4.402294 3.774173 2.455047 2.421079 23 C 6.315449 5.195717 4.263978 1.438170 2.789806 24 C 5.539912 4.939352 3.765104 2.455015 2.421146 25 C 4.155702 3.758868 2.487235 3.722157 1.400442 26 C 3.861025 6.236349 5.758853 10.319732 6.777572 27 C 4.886776 7.252661 6.585552 10.596689 7.417950 28 C 6.136827 8.537859 7.935596 11.943999 8.799311 29 C 6.574816 8.974335 8.560679 12.968159 9.573894 30 C 5.854476 8.179300 7.946963 12.750418 9.092517 31 C 4.506564 6.813935 6.585652 11.490611 7.752115 32 H 6.802514 8.040195 7.144454 9.017745 7.252875 33 H 5.688176 7.593833 7.199244 11.311102 8.077947 34 H 2.489655 4.245343 3.229477 7.127360 3.830095 35 H 2.120816 4.259074 4.328702 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601506 2.936583 37 H 4.818106 2.734916 2.724659 4.588575 2.160809 38 H 6.861882 5.068449 4.649428 2.673530 3.405619 39 H 6.185298 5.879604 4.636446 2.673579 3.405806 40 H 3.776263 4.027376 2.685756 4.597608 2.150683 41 H 4.924989 7.180652 6.337448 9.864252 6.984475 42 H 7.639958 10.041079 9.638795 13.993261 10.647316 43 H 6.488258 8.719938 8.630993 13.624739 9.850616 44 H 3.343062 5.069840 4.941487 9.816775 6.063057 45 H 2.571591 3.923333 3.505725 8.052949 4.429372 46 H 2.756876 4.791202 4.174179 8.554065 5.068723 47 H 2.695096 4.494714 4.395896 9.427053 5.581309 48 H 3.437674 5.711735 5.399214 10.229447 6.521070 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038304 9.086718 9.048640 7.955518 6.740544 27 C 8.739263 9.657355 9.422894 8.216245 7.123841 28 C 10.121169 11.043249 10.791140 9.566156 8.494218 29 C 10.854878 11.876030 11.752662 10.585991 9.433924 30 C 10.305443 11.423972 11.461895 10.391376 9.153680 31 C 8.942468 10.082139 10.175715 9.154143 7.887157 32 H 8.052848 8.508251 8.217659 7.430069 6.913273 33 H 9.089801 10.064339 10.129000 9.234410 8.167877 34 H 5.155299 6.041805 5.873065 4.756862 3.574010 35 H 6.798173 8.069723 8.394612 7.545768 6.169700 36 H 2.924857 4.245389 5.261172 5.279952 4.283636 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327040 9.130470 8.762335 7.500605 6.509451 42 H 11.934183 12.945740 12.796260 11.610220 10.478376 43 H 11.013358 12.183940 12.307573 11.286193 10.016483 44 H 7.009636 8.170383 8.489762 7.732870 6.498036 45 H 5.364693 6.456020 6.741543 6.029070 4.846575 46 H 6.425510 7.411196 7.280521 6.125451 4.894042 47 H 6.780656 7.934330 8.076050 7.110880 5.798617 48 H 7.825747 8.926608 8.916056 7.805493 6.523651 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533718 5.463798 6.245549 7.015973 7.070918 33 H 3.044626 3.538563 3.906592 3.883848 3.429601 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742936 4.022164 4.969704 5.021673 4.065930 36 H 7.287403 8.326648 9.605399 10.008491 9.166981 37 H 8.326604 9.166350 10.530304 11.147915 10.474765 38 H 10.060643 10.676290 12.062413 12.863794 12.365123 39 H 8.192159 8.270666 9.572461 10.686730 10.632394 40 H 5.931072 6.198563 7.549418 8.541074 8.353915 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347501 3.694305 4.800454 5.516758 5.290109 47 H 4.007645 4.731055 5.656809 5.990285 5.435597 48 H 2.667871 3.178208 3.938814 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376769 0.000000 33 H 2.972134 4.165173 0.000000 34 H 4.434430 4.965680 4.924722 0.000000 35 H 2.796608 7.125238 4.720580 3.515379 0.000000 36 H 7.805715 8.861357 8.518338 5.286018 5.201889 37 H 9.093235 8.517877 9.254952 5.684330 6.805404 38 H 11.009687 9.276779 10.904661 7.065844 8.938822 39 H 9.467811 7.465408 9.520246 5.037391 8.088547 40 H 7.143671 6.519218 7.580908 2.783238 5.628337 41 H 3.371838 5.125037 4.127391 3.185705 4.516306 42 H 3.388287 7.774430 4.645859 6.937068 6.028440 43 H 2.134543 7.864222 3.942678 6.556791 4.534060 44 H 2.799575 5.165052 2.694551 3.631018 2.580164 45 H 4.099089 4.604309 3.798729 2.525934 3.094543 46 H 4.288563 7.319555 6.176981 2.624391 3.062927 47 H 4.442128 8.545723 6.759411 3.894360 2.514835 48 H 3.111806 7.776608 5.647070 3.725743 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304729 0.000000 38 H 4.709157 2.464211 0.000000 39 H 6.294366 4.960114 4.302248 0.000000 40 H 4.753640 4.298166 4.959714 2.479219 0.000000 41 H 8.257426 8.866808 10.172389 7.450298 5.536643 42 H 11.070701 12.231001 13.937843 11.671961 9.566203 43 H 9.655724 11.096968 13.091867 11.581472 9.261031 44 H 5.955902 7.009108 8.972992 8.261270 6.070330 45 H 4.829095 5.474513 7.277482 6.600829 4.538106 46 H 5.804382 6.861114 8.438411 6.353608 4.009428 47 H 5.388461 6.968928 8.867620 7.527673 5.133164 48 H 6.710676 8.105499 9.918314 8.071034 5.680832 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966343 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522792 6.479782 6.126905 4.755447 4.377551 47 H 4.896040 6.910786 6.020251 4.915509 4.848515 48 H 3.518273 5.183744 4.622189 4.442339 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8943969930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000024 -0.000023 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 924 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3092 1482. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000002938 -0.000001238 2 9 -0.000001025 -0.000001334 -0.000000261 3 9 0.000000989 0.000002931 0.000000964 4 8 0.000000476 0.000000807 0.000000290 5 7 -0.000002015 0.000000669 0.000000950 6 7 -0.000002117 0.000001522 0.000001230 7 7 -0.000002940 0.000002206 0.000001817 8 7 0.000000727 -0.000001037 -0.000000403 9 7 0.000001252 0.000001206 0.000000109 10 6 -0.000002634 0.000002195 0.000001571 11 6 -0.000002452 0.000001154 0.000001154 12 6 -0.000001290 -0.000000291 0.000000271 13 6 -0.000000118 0.000000063 0.000000194 14 6 0.000000570 -0.000001175 -0.000000690 15 6 0.000001871 -0.000000850 -0.000000835 16 6 0.000000322 -0.000001574 -0.000000605 17 6 0.000000093 -0.000002606 -0.000001046 18 6 0.000000489 -0.000001397 -0.000001176 19 6 0.000001194 0.000000795 0.000000048 20 6 0.000000580 -0.000000947 -0.000000413 21 6 0.000000160 -0.000001341 -0.000000665 22 6 0.000000397 -0.000000916 -0.000000456 23 6 0.000000924 0.000000187 -0.000000178 24 6 0.000001339 0.000000735 -0.000000197 25 6 0.000001298 0.000000039 -0.000000321 26 6 -0.000000094 0.000000431 0.000000220 27 6 0.000000680 0.000001435 0.000000357 28 6 0.000000561 0.000001879 0.000000505 29 6 -0.000000001 0.000001221 0.000000534 30 6 -0.000000343 0.000000065 0.000000115 31 6 -0.000000572 -0.000000164 -0.000000101 32 1 -0.000002816 0.000002962 0.000002034 33 1 -0.000002623 0.000000846 0.000001006 34 1 0.000000503 0.000000576 0.000000040 35 1 0.000000078 -0.000001762 -0.000000782 36 1 0.000000086 -0.000003348 -0.000001345 37 1 -0.000000278 -0.000002243 -0.000000880 38 1 0.000000042 -0.000001307 -0.000000521 39 1 0.000001843 0.000001554 0.000000139 40 1 0.000001496 0.000000585 -0.000000186 41 1 0.000000881 0.000002033 0.000000645 42 1 0.000000135 0.000001496 0.000000618 43 1 -0.000000812 -0.000000485 0.000000071 44 1 -0.000001886 -0.000000904 0.000000128 45 1 -0.000001527 -0.000000564 0.000000196 46 1 0.000002267 -0.000000187 -0.000000729 47 1 0.000002297 -0.000001616 -0.000001322 48 1 0.000001978 -0.000000607 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003348 RMS 0.000001255 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 0.000000063 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 1.68D-11 DEPred=-2.83D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.91134440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481037D-03 Quartic linear search produced a step of -0.66120. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86868 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.370784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.947318 6.664792 2 9 0 -2.011667 10.803089 2.889789 3 9 0 2.350230 9.529766 -0.057551 4 8 0 1.107025 8.410662 4.441994 5 7 0 1.134249 11.170523 5.057576 6 7 0 2.182625 10.901193 5.861186 7 7 0 2.702087 12.555189 4.412914 8 7 0 -0.483038 7.355950 6.490641 9 7 0 3.712668 4.225220 12.039527 10 6 0 3.095559 11.755660 5.439660 11 6 0 1.462568 12.152694 4.199091 12 6 0 -0.086730 10.392880 5.137872 13 6 0 -0.045010 9.172780 4.182601 14 6 0 -1.330233 8.307884 4.366041 15 6 0 -1.303524 7.079304 3.446885 16 6 0 -1.463219 7.860763 5.798670 17 6 0 -2.194726 7.255849 8.035733 18 6 0 -0.875999 7.013138 7.769632 19 6 0 2.938086 4.698485 11.320620 20 6 0 0.107483 6.424508 8.696822 21 6 0 -0.142999 6.372122 10.074296 22 6 0 0.779596 5.803978 10.938436 23 6 0 1.975781 5.285925 10.427749 24 6 0 2.242432 5.340372 9.055417 25 6 0 1.310206 5.907604 8.199324 26 6 0 0.060975 9.664508 2.744027 27 6 0 1.175178 9.353306 1.965688 28 6 0 1.265668 9.842701 0.671708 29 6 0 0.286412 10.641216 0.103403 30 6 0 -0.830067 10.957728 0.870913 31 6 0 -0.920386 10.467534 2.162851 32 1 0 4.075911 11.808362 5.891456 33 1 0 0.775100 12.536830 3.457806 34 1 0 0.974037 7.975478 5.303709 35 1 0 -2.195514 8.928148 4.118702 36 1 0 -2.751249 7.051299 8.938271 37 1 0 -1.057106 6.792686 10.479313 38 1 0 0.584389 5.766554 12.004072 39 1 0 3.171448 4.937632 8.668004 40 1 0 1.505863 5.947275 7.134063 41 1 0 1.965544 8.736539 2.373452 42 1 0 0.399745 11.002906 -0.911416 43 1 0 -1.629384 11.578529 0.483779 44 1 0 -0.934949 11.038162 4.903615 45 1 0 -0.171356 10.052821 6.171529 46 1 0 -0.415563 6.478921 3.655475 47 1 0 -2.191362 6.465076 3.611110 48 1 0 -1.283067 7.385945 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828173 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660607 4.226025 4.800401 0.000000 5 N 5.455298 3.838111 5.507741 2.827811 0.000000 6 N 5.987439 5.141100 6.077857 3.061660 1.348118 7 N 7.641828 5.254449 5.409440 4.440965 2.188837 8 N 2.555512 5.213982 7.458666 2.799585 4.384091 9 N 9.343842 12.639386 13.279072 9.057032 10.180036 10 C 7.260269 5.787313 5.977412 4.017290 2.082093 11 C 6.584164 3.950444 5.078060 3.766725 1.345158 12 C 4.072547 2.987898 5.803116 2.416296 1.449815 13 C 4.022207 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723236 3.831239 5.624567 2.928054 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272069 17 C 1.716966 6.252772 9.556598 5.014989 5.939374 18 C 2.539539 6.282223 8.832143 4.118086 5.355389 19 C 8.188735 11.525847 12.375363 8.027985 9.185141 20 C 3.984525 7.575249 9.555710 4.800777 6.068197 21 C 4.696680 8.645376 10.901433 6.118908 7.058576 22 C 6.071700 9.877397 11.715806 7.007551 7.969322 23 C 6.755382 10.156756 11.317770 6.807936 8.010957 24 C 6.293536 9.271117 10.030395 5.656811 7.155520 25 C 4.977567 7.949325 9.076216 4.519305 6.131872 26 C 5.240805 2.369273 3.620454 2.355725 2.961841 27 C 6.417441 3.621024 2.346354 2.650531 3.586604 28 C 7.575739 4.072242 1.343883 4.036205 4.584345 29 C 7.801801 3.615427 2.349590 4.946933 5.053991 30 C 6.868867 2.344345 3.607688 4.795048 4.629467 31 C 5.549013 1.353487 4.062822 3.679077 3.618722 32 H 8.065549 6.861427 6.600050 4.739155 3.123391 33 H 6.732187 3.330851 4.886840 4.254886 2.134255 34 H 4.165839 4.768314 5.749159 0.974487 3.208513 35 H 2.834388 2.249318 6.202162 3.358433 4.122747 36 H 2.452841 7.155910 10.634505 6.078705 6.864757 37 H 4.417745 8.636862 11.407324 6.614419 7.304979 38 H 6.771127 10.732024 12.757848 8.028043 8.818108 39 H 7.120637 9.729133 9.894311 5.846618 7.485606 40 H 4.918518 7.346142 8.078768 3.670774 5.633135 41 H 6.582536 4.511700 2.585917 2.263209 3.717507 42 H 8.834258 4.505995 2.589134 5.989905 6.016349 43 H 7.291732 2.556625 4.508636 5.761144 5.359455 44 H 4.094920 2.295665 6.138471 3.359540 2.079135 45 H 3.531312 3.836595 6.740431 2.705963 2.048109 46 H 4.207376 4.672500 5.544712 2.582346 5.136042 47 H 3.481028 4.401244 6.593743 3.918549 5.940806 48 H 4.619198 3.528297 4.881603 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480036 6.441588 0.000000 9 N 9.223966 11.339088 7.628601 0.000000 10 C 1.319563 1.359513 5.767874 10.032278 0.000000 11 C 2.201658 1.320655 5.660860 11.374544 2.088853 12 C 2.435475 3.602588 3.348132 10.005414 3.474940 13 C 3.281374 4.363516 2.969813 10.016476 4.256129 14 C 4.615288 5.856740 2.477467 10.048950 5.712045 15 C 5.708670 6.852988 3.164519 10.350917 6.722454 16 C 4.747663 6.427109 1.301697 8.885678 6.006794 17 C 6.097408 8.073822 2.308073 7.753218 7.414513 18 C 5.302294 7.401661 1.381215 6.860056 6.610110 19 C 8.297573 10.464220 6.488058 1.157923 9.187720 20 C 5.691024 7.916382 2.466482 5.385899 6.925236 21 C 6.608427 8.853027 3.731773 4.830890 7.807086 22 C 7.329977 9.584220 4.877062 3.508247 8.427499 23 C 7.240685 9.462979 5.082481 2.596094 8.245751 24 C 6.413222 8.591723 4.250743 3.508571 7.413329 25 C 5.582466 7.775900 2.869325 4.832122 6.708427 26 C 3.968308 4.256371 4.434242 11.372205 4.565967 27 C 4.311126 4.309573 5.216734 11.585265 4.639790 28 C 5.375118 4.839164 6.565202 12.913993 5.453557 29 C 6.067559 5.298175 7.223699 13.977671 6.132612 30 C 5.829437 5.251073 6.683905 13.809456 6.076240 31 C 4.847105 4.747989 5.348177 12.569026 5.340839 32 H 2.099620 2.152030 6.400548 9.769072 1.080735 33 H 3.229964 2.150778 6.133719 12.302768 3.150000 34 H 3.214229 4.975281 1.978811 8.181429 4.336947 35 H 5.108547 6.101514 3.321216 10.943657 6.142899 36 H 6.973755 8.972767 3.350893 7.706280 8.279883 37 H 6.978738 9.172741 4.068946 5.637100 8.202063 38 H 8.164185 10.401726 5.836394 3.487564 9.234006 39 H 6.664837 8.738036 4.893306 3.488212 7.544102 40 H 5.159411 7.245698 2.520730 5.647924 6.255835 41 H 4.110613 4.391354 4.985261 10.809138 4.449007 42 H 7.004080 6.004901 8.298797 14.987975 6.940477 43 H 6.626214 5.929047 7.431465 14.701837 6.849615 44 H 3.264196 3.971170 4.035041 10.905859 4.128819 45 H 2.521363 4.196575 2.733513 9.136739 3.756065 46 H 5.583210 6.871280 2.968484 9.613209 6.584472 47 H 6.623725 7.853548 3.464640 10.531512 7.699702 48 H 6.029651 6.830778 4.169510 11.308971 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956856 2.518807 1.506662 2.483359 17 C 7.216281 4.762584 4.810668 3.914174 4.677919 18 C 6.680770 4.355658 4.268652 3.669758 4.344340 19 C 10.414344 8.933197 8.936973 8.922582 9.255012 20 C 7.407966 5.334025 5.287197 4.936578 5.475540 21 C 8.397077 6.366941 6.524213 6.143360 6.765316 22 C 9.283933 7.446817 7.594084 7.342840 7.879668 23 C 9.285047 7.636605 7.628441 7.536994 7.918492 24 C 8.402370 6.804410 6.607880 6.600024 6.859542 25 C 7.417966 5.607282 5.350892 5.237110 5.548887 26 C 3.205112 2.506558 1.523983 2.531169 3.006517 27 C 3.592667 3.568737 2.536958 3.623767 3.675458 28 C 4.221050 4.698755 3.806972 4.768905 4.683878 29 C 4.521345 5.054383 4.348103 5.121334 5.137508 30 C 4.214367 4.367900 3.843128 4.414494 4.679954 31 C 3.558722 3.090519 2.553833 3.112251 3.643575 32 H 3.132448 4.460836 5.181550 6.618658 7.568239 33 H 1.081515 2.856902 3.537617 4.810540 5.839981 34 H 4.348330 2.645101 1.931029 2.509856 3.072167 35 H 4.877060 2.762448 2.165316 1.092984 2.159909 36 H 8.138815 5.719166 5.868629 4.950109 5.679085 37 H 8.632475 6.514140 6.807185 6.304167 7.042578 38 H 10.122831 8.306503 8.554176 8.274276 8.860754 39 H 8.657284 7.268926 6.957077 7.080298 7.202237 40 H 6.864631 5.126844 4.638989 4.612793 4.771732 41 H 3.905901 3.820643 2.739645 3.875088 3.819096 42 H 5.344986 6.099399 5.431038 6.173128 6.106600 43 H 4.867584 5.044416 4.688193 5.085132 5.397148 44 H 2.736169 1.091211 2.188950 2.810632 4.234438 45 H 3.312051 1.091443 2.178593 2.765427 4.188949 46 H 6.001216 4.198180 2.769847 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721218 1.401043 22 C 5.973087 4.402295 3.774173 2.455047 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155701 3.758866 2.487234 3.722156 1.400442 26 C 3.861024 6.236343 5.758852 10.319743 6.777576 27 C 4.886776 7.252656 6.585551 10.596695 7.417952 28 C 6.136827 8.537856 7.935595 11.944005 8.799312 29 C 6.574815 8.974330 8.560678 12.968168 9.573897 30 C 5.854474 8.179294 7.946963 12.750430 9.092522 31 C 4.506563 6.813927 6.585652 11.490625 7.752120 32 H 6.802508 8.040161 7.144448 9.017805 7.252888 33 H 5.688173 7.593815 7.199245 11.311144 8.077963 34 H 2.489652 4.245336 3.229475 7.127369 3.830097 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734919 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673530 3.405619 39 H 6.185298 5.879602 4.636446 2.673579 3.405806 40 H 3.776262 4.027372 2.685754 4.597608 2.150682 41 H 4.924990 7.180649 6.337447 9.864255 6.984475 42 H 7.639958 10.041074 9.638794 13.993269 10.647318 43 H 6.488256 8.719930 8.630993 13.624754 9.850621 44 H 3.343061 5.069821 4.941492 9.816814 6.063076 45 H 2.571586 3.923307 3.505728 8.052992 4.429393 46 H 2.756875 4.791210 4.174167 8.554025 5.068700 47 H 2.695098 4.494732 4.395890 9.427016 5.581291 48 H 3.437675 5.711744 5.399207 10.229417 6.521055 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038299 9.086718 9.048649 7.955536 6.740561 27 C 8.739255 9.657351 9.422900 8.216260 7.123855 28 C 10.121162 11.043244 10.791144 9.566169 8.494231 29 C 10.854873 11.876028 11.752669 10.586005 9.433937 30 C 10.305441 11.423974 11.461905 10.391393 9.153695 31 C 8.942466 10.082142 10.175726 9.154162 7.887174 32 H 8.052829 8.508251 8.217706 7.430154 6.913344 33 H 9.089800 10.064349 10.129035 9.234463 8.167922 34 H 5.155291 6.041802 5.873072 4.756882 3.574031 35 H 6.798175 8.069726 8.394615 7.545771 6.169703 36 H 2.924859 4.245390 5.261170 5.279948 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327030 9.130462 8.762337 7.500618 6.509465 42 H 11.934178 12.945737 12.796266 11.610234 10.478388 43 H 11.013357 12.183943 12.307584 11.286211 10.016497 44 H 7.009640 8.170398 8.489796 7.732918 6.498080 45 H 5.364694 6.456035 6.741581 6.029126 4.846628 46 H 6.425493 7.411172 7.280485 6.125406 4.894001 47 H 6.780650 7.934314 8.076017 7.110835 5.798574 48 H 7.825736 8.926592 8.916029 7.805460 6.523621 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463809 6.245563 7.015988 7.070930 33 H 3.044616 3.538546 3.906575 3.883837 3.429598 34 H 3.199762 3.616802 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969703 5.021671 4.065928 36 H 7.287395 8.326643 9.605395 10.008485 9.166973 37 H 8.326590 9.166334 10.530288 11.147902 10.474754 38 H 10.060638 10.676281 12.062403 12.863788 12.365120 39 H 8.192185 8.270690 9.572483 10.686753 10.632418 40 H 5.931099 6.198588 7.549441 8.541096 8.353936 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969036 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347505 3.694310 4.800460 5.516764 5.290115 47 H 4.007645 4.731055 5.656809 5.990285 5.435598 48 H 2.667871 3.178205 3.938813 4.281180 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972132 4.165173 0.000000 34 H 4.434430 4.965689 4.924719 0.000000 35 H 2.796607 7.125241 4.720584 3.515377 0.000000 36 H 7.805705 8.861312 8.518314 5.286011 5.201889 37 H 9.093225 8.517823 9.254929 5.684313 6.805405 38 H 11.009686 9.276758 10.904662 7.065835 8.938825 39 H 9.467837 7.465534 9.520317 5.037420 8.088550 40 H 7.143695 6.519322 7.580970 2.783279 5.628338 41 H 3.371838 5.125046 4.127371 3.185704 4.516305 42 H 3.388287 7.774446 4.645849 6.937067 6.028439 43 H 2.134542 7.864235 3.942679 6.556791 4.534059 44 H 2.799574 5.165052 2.694557 3.631024 2.580169 45 H 4.099089 4.604307 3.798732 2.525943 3.094544 46 H 4.288568 7.319555 6.176974 2.624376 3.062927 47 H 4.442128 8.545724 6.759407 3.894350 2.514834 48 H 3.111809 7.776609 5.647064 3.725730 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304737 0.000000 38 H 4.709160 2.464212 0.000000 39 H 6.294361 4.960115 4.302248 0.000000 40 H 4.753634 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866790 10.172376 7.450321 5.536670 42 H 11.070695 12.230988 13.937836 11.671982 9.566223 43 H 9.655715 11.096959 13.091867 11.581496 9.261051 44 H 5.955877 7.009094 8.973000 8.261331 6.070386 45 H 4.829063 5.474490 7.277485 6.600900 4.538176 46 H 5.804393 6.861107 8.438390 6.353555 4.009376 47 H 5.388485 6.968936 8.867611 7.527616 5.133107 48 H 6.710689 8.105497 9.918302 8.070993 5.680794 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966342 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522796 6.479789 6.126910 4.755449 4.377548 47 H 4.896040 6.910787 6.020251 4.915512 4.848514 48 H 3.518269 5.183746 4.622194 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939999146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= -0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000024 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2422 620. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 -0.000003034 -0.000001269 2 9 -0.000001020 -0.000001306 -0.000000262 3 9 0.000001015 0.000002920 0.000000928 4 8 0.000000391 0.000000827 0.000000244 5 7 -0.000002088 0.000000712 0.000000940 6 7 -0.000002060 0.000001443 0.000001127 7 7 -0.000002937 0.000002225 0.000001772 8 7 0.000000694 -0.000000859 -0.000000565 9 7 0.000001280 0.000001246 0.000000142 10 6 -0.000002594 0.000002185 0.000001631 11 6 -0.000002544 0.000001185 0.000001213 12 6 -0.000001335 -0.000000269 0.000000271 13 6 -0.000000075 -0.000000004 0.000000070 14 6 0.000000585 -0.000001123 -0.000000611 15 6 0.000001832 -0.000000889 -0.000000889 16 6 0.000000328 -0.000001506 -0.000000729 17 6 0.000000125 -0.000002655 -0.000001133 18 6 0.000000426 -0.000001490 -0.000000784 19 6 0.000001102 0.000000795 -0.000000044 20 6 0.000000601 -0.000000939 -0.000000521 21 6 0.000000195 -0.000001444 -0.000000639 22 6 0.000000425 -0.000000922 -0.000000506 23 6 0.000000966 0.000000184 -0.000000151 24 6 0.000001351 0.000000740 -0.000000077 25 6 0.000001263 0.000000123 -0.000000279 26 6 0.000000004 0.000000395 0.000000171 27 6 0.000000503 0.000001470 0.000000475 28 6 0.000000562 0.000001848 0.000000589 29 6 0.000000069 0.000001209 0.000000485 30 6 -0.000000429 0.000000104 0.000000161 31 6 -0.000000455 -0.000000269 -0.000000005 32 1 -0.000002813 0.000002948 0.000002014 33 1 -0.000002603 0.000000845 0.000001075 34 1 0.000000524 0.000000582 0.000000075 35 1 0.000000126 -0.000001732 -0.000000753 36 1 0.000000045 -0.000003340 -0.000001370 37 1 -0.000000298 -0.000002275 -0.000000873 38 1 0.000000035 -0.000001301 -0.000000554 39 1 0.000001837 0.000001579 0.000000133 40 1 0.000001520 0.000000581 -0.000000214 41 1 0.000000864 0.000002038 0.000000606 42 1 0.000000136 0.000001518 0.000000594 43 1 -0.000000812 -0.000000451 0.000000050 44 1 -0.000001868 -0.000000910 0.000000143 45 1 -0.000001496 -0.000000563 0.000000187 46 1 0.000002266 -0.000000184 -0.000000731 47 1 0.000002302 -0.000001628 -0.000001320 48 1 0.000001963 -0.000000613 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001255 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 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -4.27D-11 DEPred=-3.37D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.36272216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.315039D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963093 7.947277 6.664778 2 9 0 -2.011659 10.803103 2.889800 3 9 0 2.350223 9.529761 -0.057553 4 8 0 1.107019 8.410646 4.441987 5 7 0 1.134261 11.170509 5.057578 6 7 0 2.182647 10.901165 5.861171 7 7 0 2.702097 12.555177 4.412912 8 7 0 -0.483041 7.355955 6.490642 9 7 0 3.712681 4.225269 12.039540 10 6 0 3.095579 11.755633 5.439644 11 6 0 1.462573 12.152689 4.199100 12 6 0 -0.086719 10.392870 5.137879 13 6 0 -0.045010 9.172774 4.182602 14 6 0 -1.330240 8.307887 4.366041 15 6 0 -1.303545 7.079313 3.446877 16 6 0 -1.463226 7.860756 5.798667 17 6 0 -2.194739 7.255810 8.035719 18 6 0 -0.876006 7.013126 7.769626 19 6 0 2.938095 4.698523 11.320630 20 6 0 0.107480 6.424508 8.696821 21 6 0 -0.143010 6.372113 10.074293 22 6 0 0.779589 5.803981 10.938436 23 6 0 1.975786 5.285949 10.427755 24 6 0 2.242445 5.340406 9.055424 25 6 0 1.310215 5.907626 8.199328 26 6 0 0.060975 9.664508 2.744030 27 6 0 1.175174 9.353301 1.965687 28 6 0 1.265665 9.842700 0.671710 29 6 0 0.286414 10.641225 0.103410 30 6 0 -0.830061 10.957742 0.870923 31 6 0 -0.920382 10.467543 2.162859 32 1 0 4.075937 11.808325 5.891427 33 1 0 0.775097 12.536838 3.457830 34 1 0 0.974034 7.975467 5.303706 35 1 0 -2.195516 8.928160 4.118709 36 1 0 -2.751266 7.051243 8.938251 37 1 0 -1.057126 6.792660 10.479305 38 1 0 0.584376 5.766550 12.004070 39 1 0 3.171470 4.937683 8.668016 40 1 0 1.505878 5.947304 7.134068 41 1 0 1.965536 8.736526 2.373447 42 1 0 0.399749 11.002919 -0.911408 43 1 0 -1.629375 11.578551 0.483793 44 1 0 -0.934938 11.038156 4.903629 45 1 0 -0.171341 10.052807 6.171534 46 1 0 -0.415585 6.478923 3.655458 47 1 0 -2.191386 6.465090 3.611103 48 1 0 -1.283092 7.385961 2.398708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828191 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660614 4.226025 4.800400 0.000000 5 N 5.455330 3.838106 5.507739 2.827815 0.000000 6 N 5.987477 5.141095 6.077839 3.061657 1.348118 7 N 7.641860 5.254438 5.409438 4.440974 2.188837 8 N 2.555512 5.213977 7.458664 2.799580 4.384080 9 N 9.343842 12.639372 13.279066 9.057023 10.180001 10 C 7.260306 5.787304 5.977394 4.017291 2.082093 11 C 6.584192 3.950435 5.078068 3.766736 1.345158 12 C 4.072576 2.987899 5.803116 2.416297 1.449815 13 C 4.022220 2.863043 4.882980 1.405451 2.479357 14 C 2.842612 2.978207 5.882768 2.440606 3.840129 15 C 3.723218 3.831236 5.624566 2.928056 5.027439 16 C 1.734138 4.173690 7.184934 2.957891 4.272073 17 C 1.716966 6.252782 9.556599 5.014994 5.939396 18 C 2.539539 6.282224 8.832143 4.118086 5.355391 19 C 8.188735 11.525833 12.375358 8.027977 9.185109 20 C 3.984525 7.575245 9.555708 4.800774 6.068187 21 C 4.696680 8.645372 10.901434 6.118910 7.058573 22 C 6.071700 9.877390 11.715805 7.007550 7.969310 23 C 6.755382 10.156745 11.317765 6.807929 8.010930 24 C 6.293536 9.271104 10.030387 5.656798 7.155484 25 C 4.977568 7.949316 9.076208 4.519293 6.131842 26 C 5.240814 2.369274 3.620454 2.355724 2.961839 27 C 6.417446 3.621024 2.346354 2.650529 3.586602 28 C 7.575744 4.072242 1.343883 4.036204 4.584342 29 C 7.801808 3.615427 2.349590 4.946932 5.053986 30 C 6.868878 2.344345 3.607688 4.795048 4.629462 31 C 5.549026 1.353488 4.062822 3.679077 3.618718 32 H 8.065588 6.861418 6.600023 4.739153 3.123391 33 H 6.732210 3.330841 4.886865 4.254902 2.134255 34 H 4.165847 4.768315 5.749158 0.974487 3.208511 35 H 2.834391 2.249318 6.202163 3.358432 4.122744 36 H 2.452841 7.155923 10.634507 6.078711 6.864787 37 H 4.417745 8.636861 11.407328 6.614425 7.304989 38 H 6.771126 10.732017 12.757850 8.028045 8.818101 39 H 7.120638 9.729118 9.894300 5.846601 7.485559 40 H 4.918519 7.346132 8.078757 3.670754 5.633097 41 H 6.582539 4.511700 2.585917 2.263208 3.717507 42 H 8.834265 4.505995 2.589134 5.989904 6.016343 43 H 7.291744 2.556625 4.508636 5.761144 5.359449 44 H 4.094947 2.295666 6.138474 3.359540 2.079134 45 H 3.531349 3.836599 6.740429 2.705962 2.048109 46 H 4.207359 4.672496 5.544705 2.582346 5.136044 47 H 3.480997 4.401243 6.593744 3.918550 5.940807 48 H 4.619181 3.528292 4.881606 3.307205 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480026 6.441581 0.000000 9 N 9.223927 11.339052 7.628601 0.000000 10 C 1.319563 1.359513 5.767866 10.032240 0.000000 11 C 2.201658 1.320655 5.660851 11.374510 2.088853 12 C 2.435475 3.602588 3.348118 10.005383 3.474940 13 C 3.281369 4.363518 2.969806 10.016463 4.256127 14 C 4.615287 5.856740 2.477468 10.048951 5.712044 15 C 5.708669 6.852990 3.164532 10.350940 6.722453 16 C 4.747670 6.427115 1.301697 8.885678 6.006801 17 C 6.097440 8.073848 2.308073 7.753218 7.414545 18 C 5.302302 7.401667 1.381215 6.860056 6.610120 19 C 8.297539 10.464189 6.488058 1.157923 9.187687 20 C 5.691018 7.916376 2.466482 5.385899 6.925232 21 C 6.608433 8.853030 3.731772 4.830890 7.807095 22 C 7.329971 9.584213 4.877062 3.508247 8.427496 23 C 7.240657 9.462955 5.082481 2.596093 8.245726 24 C 6.413179 8.591689 4.250744 3.508571 7.413288 25 C 5.582431 7.775873 2.869326 4.832122 6.708395 26 C 3.968297 4.256367 4.434238 11.372194 4.565957 27 C 4.311112 4.309573 5.216731 11.585257 4.639777 28 C 5.375102 4.839159 6.565199 12.913984 5.453540 29 C 6.067544 5.298164 7.223697 13.977661 6.132594 30 C 5.829425 5.251060 6.683901 13.809443 6.076224 31 C 4.847095 4.747979 5.348173 12.569013 5.340827 32 H 2.099620 2.152030 6.400542 9.769032 1.080735 33 H 3.229964 2.150778 6.133710 12.302736 3.150000 34 H 3.214222 4.975284 1.978808 8.181421 4.336945 35 H 5.108545 6.101509 3.321214 10.943653 6.142895 36 H 6.973795 8.972801 3.350893 7.706279 8.279924 37 H 6.978761 9.172758 4.068945 5.637100 8.202088 38 H 8.164187 10.401725 5.836393 3.487564 9.234011 39 H 6.664777 8.737987 4.893307 3.488212 7.544043 40 H 5.159362 7.245661 2.520733 5.647924 6.255790 41 H 4.110599 4.391359 4.985258 10.809131 4.448996 42 H 7.004064 6.004889 8.298795 14.987966 6.940457 43 H 6.626202 5.929032 7.431462 14.701824 6.849599 44 H 3.264198 3.971168 4.035024 10.905825 4.128819 45 H 2.521368 4.196576 2.733495 9.136702 3.756068 46 H 5.583208 6.871284 2.968502 9.613240 6.584472 47 H 6.623725 7.853549 3.464654 10.531541 7.699702 48 H 6.029648 6.830779 4.169521 11.308995 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827212 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956858 2.518808 1.506662 2.483359 17 C 7.216301 4.762601 4.810675 3.914174 4.677911 18 C 6.680772 4.355656 4.268651 3.669759 4.344345 19 C 10.414314 8.933168 8.936961 8.922583 9.255034 20 C 7.407957 5.334012 5.287191 4.936579 5.475552 21 C 8.397074 6.366934 6.524211 6.143361 6.765325 22 C 9.283922 7.446802 7.594078 7.342840 7.879681 23 C 9.285022 7.636580 7.628431 7.536995 7.918512 24 C 8.402338 6.804378 6.607866 6.600026 6.859566 25 C 7.417941 5.607255 5.350880 5.237112 5.548908 26 C 3.205114 2.506559 1.523983 2.531169 3.006516 27 C 3.592675 3.568737 2.536957 3.623767 3.675458 28 C 4.221055 4.698755 3.806972 4.768905 4.683877 29 C 4.521344 5.054383 4.348103 5.121334 5.137505 30 C 4.214361 4.367900 3.843128 4.414494 4.679951 31 C 3.558718 3.090520 2.553833 3.112251 3.643572 32 H 3.132448 4.460836 5.181546 6.618657 7.568237 33 H 1.081515 2.856902 3.537625 4.810542 5.839987 34 H 4.348334 2.645096 1.931028 2.509860 3.072177 35 H 4.877055 2.762446 2.165316 1.092984 2.159909 36 H 8.138842 5.719188 5.868638 4.950109 5.679074 37 H 8.632484 6.514142 6.807187 6.304166 7.042581 38 H 10.122824 8.306491 8.554172 8.274276 8.860765 39 H 8.657242 7.268888 6.957060 7.080300 7.202265 40 H 6.864598 5.126811 4.638972 4.612796 4.771758 41 H 3.905913 3.820643 2.739644 3.875087 3.819096 42 H 5.344985 6.099400 5.431038 6.173129 6.106597 43 H 4.867575 5.044417 4.688194 5.085132 5.397145 44 H 2.736166 1.091211 2.188950 2.810628 4.234435 45 H 3.312050 1.091443 2.178593 2.765429 4.188951 46 H 6.001221 4.198180 2.769845 2.164863 1.091992 47 H 6.785716 4.710427 3.502156 2.169656 1.092017 48 H 5.788073 4.239796 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227975 0.000000 21 C 4.715931 3.024285 2.501933 3.721218 1.401043 22 C 5.973086 4.402295 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722156 1.400442 26 C 3.861025 6.236348 5.758852 10.319733 6.777572 27 C 4.886776 7.252659 6.585550 10.596688 7.417948 28 C 6.136827 8.537859 7.935595 11.943997 8.799309 29 C 6.574816 8.974335 8.560678 12.968159 9.573894 30 C 5.854476 8.179300 7.946963 12.750419 9.092518 31 C 4.506564 6.813934 6.585652 11.490613 7.752115 32 H 6.802516 8.040196 7.144460 9.017771 7.252887 33 H 5.688176 7.593829 7.199244 11.311116 8.077952 34 H 2.489654 4.245341 3.229476 7.127361 3.830094 35 H 2.120816 4.259075 4.328702 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818103 2.734920 2.724659 4.588576 2.160809 38 H 6.861880 5.068451 4.649428 2.673530 3.405619 39 H 6.185299 5.879602 4.636446 2.673579 3.405806 40 H 3.776264 4.027372 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337446 9.864249 6.984473 42 H 7.639958 10.041079 9.638794 13.993260 10.647315 43 H 6.488258 8.719937 8.630993 13.624742 9.850617 44 H 3.343060 5.069835 4.941486 9.816783 6.063059 45 H 2.571591 3.923330 3.505726 8.052958 4.429376 46 H 2.756876 4.791204 4.174176 8.554055 5.068718 47 H 2.695096 4.494717 4.395894 9.427042 5.581304 48 H 3.437674 5.711737 5.399212 10.229439 6.521067 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038298 9.086713 9.048641 7.955524 6.740551 27 C 8.739255 9.657349 9.422893 8.216250 7.123846 28 C 10.121162 11.043242 10.791138 9.566160 8.494223 29 C 10.854872 11.876024 11.752662 10.585996 9.433929 30 C 10.305438 11.423968 11.461896 10.391382 9.153687 31 C 8.942463 10.082136 10.175717 9.154150 7.887165 32 H 8.052843 8.508252 8.217681 7.430110 6.913311 33 H 9.089793 10.064335 10.129012 9.234435 8.167900 34 H 5.155292 6.041800 5.873065 4.756869 3.574019 35 H 6.798172 8.069722 8.394612 7.545769 6.169702 36 H 2.924860 4.245390 5.261170 5.279947 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327031 9.130462 8.762332 7.500609 6.509455 42 H 11.934176 12.945734 12.796259 11.610225 10.478381 43 H 11.013354 12.183937 12.307575 11.286200 10.016489 44 H 7.009627 8.170379 8.489768 7.732886 6.498052 45 H 5.364685 6.456016 6.741550 6.029089 4.846595 46 H 6.425508 7.411192 7.280512 6.125438 4.894030 47 H 6.780657 7.934328 8.076041 7.110865 5.798602 48 H 7.825745 8.926605 8.916049 7.805484 6.523642 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533713 5.463790 6.245539 7.015964 7.070911 33 H 3.044628 3.538568 3.906597 3.883850 3.429602 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287402 8.326647 9.605399 10.008491 9.166982 37 H 8.326592 9.166337 10.530291 11.147904 10.474755 38 H 10.060635 10.676280 12.062403 12.863785 12.365116 39 H 8.192170 8.270676 9.572470 10.686740 10.632404 40 H 5.931086 6.198575 7.549429 8.541085 8.353927 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917409 4.969040 4.034871 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347501 3.694305 4.800454 5.516757 5.290109 47 H 4.007645 4.731055 5.656809 5.990285 5.435597 48 H 2.667872 3.178208 3.938814 4.281179 3.911136 31 32 33 34 35 31 C 0.000000 32 H 6.376764 0.000000 33 H 2.972134 4.165173 0.000000 34 H 4.434431 4.965684 4.924727 0.000000 35 H 2.796608 7.125237 4.720578 3.515379 0.000000 36 H 7.805715 8.861358 8.518333 5.286017 5.201890 37 H 9.093225 8.517855 9.254930 5.684318 6.805401 38 H 11.009681 9.276769 10.904650 7.065836 8.938820 39 H 9.467823 7.465468 9.520283 5.037404 8.088550 40 H 7.143684 6.519273 7.580944 2.783259 5.628339 41 H 3.371838 5.125029 4.127397 3.185703 4.516306 42 H 3.388287 7.774420 4.645862 6.937067 6.028440 43 H 2.134542 7.864216 3.942676 6.556791 4.534060 44 H 2.799577 5.165053 2.694550 3.631019 2.580163 45 H 4.099091 4.604310 3.798729 2.525936 3.094544 46 H 4.288562 7.319554 6.176983 2.624387 3.062927 47 H 4.442127 8.545723 6.759411 3.894358 2.514835 48 H 3.111806 7.776605 5.647072 3.725741 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304739 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294360 4.960114 4.302248 0.000000 40 H 4.753634 4.298166 4.959714 2.479219 0.000000 41 H 8.257424 8.866794 10.172378 7.450307 5.536656 42 H 11.070701 12.230990 13.937834 11.671969 9.566213 43 H 9.655725 11.096959 13.091862 11.581482 9.261042 44 H 5.955896 7.009089 8.972983 8.261293 6.070355 45 H 4.829092 5.474493 7.277471 6.600856 4.538137 46 H 5.804383 6.861115 8.438408 6.353591 4.009410 47 H 5.388464 6.968935 8.867622 7.527653 5.133141 48 H 6.710678 8.105500 9.918312 8.071023 5.680820 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966346 4.506575 0.000000 45 H 4.552396 7.169164 6.066643 1.778082 0.000000 46 H 3.522792 6.479782 6.126904 4.755446 4.377550 47 H 4.896041 6.910786 6.020250 4.915508 4.848515 48 H 3.518274 5.183744 4.622188 4.442339 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8942581208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000029 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3583 3417. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2701 2626. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000015 -0.000002946 -0.000001249 2 9 -0.000000948 -0.000001359 -0.000000258 3 9 0.000001060 0.000002910 0.000000902 4 8 0.000000489 0.000000790 0.000000298 5 7 -0.000001813 0.000000723 0.000000857 6 7 -0.000002113 0.000001387 0.000001158 7 7 -0.000002857 0.000002076 0.000001670 8 7 0.000000620 -0.000001029 -0.000000387 9 7 0.000001257 0.000001222 0.000000123 10 6 -0.000002744 0.000002343 0.000001754 11 6 -0.000002536 0.000001279 0.000001250 12 6 -0.000001469 -0.000000365 0.000000298 13 6 -0.000000111 0.000000120 0.000000032 14 6 0.000000482 -0.000001207 -0.000000680 15 6 0.000001929 -0.000000801 -0.000000826 16 6 0.000000449 -0.000001546 -0.000000689 17 6 0.000000129 -0.000002606 -0.000001071 18 6 0.000000513 -0.000001470 -0.000001055 19 6 0.000001285 0.000000713 0.000000137 20 6 0.000000621 -0.000000952 -0.000000453 21 6 0.000000153 -0.000001372 -0.000000725 22 6 0.000000335 -0.000000897 -0.000000419 23 6 0.000000884 0.000000228 -0.000000259 24 6 0.000001427 0.000000704 -0.000000172 25 6 0.000001150 0.000000154 -0.000000309 26 6 -0.000000123 0.000000449 0.000000222 27 6 0.000000647 0.000001490 0.000000337 28 6 0.000000500 0.000001868 0.000000667 29 6 0.000000027 0.000001205 0.000000485 30 6 -0.000000365 0.000000088 0.000000099 31 6 -0.000000563 -0.000000217 0.000000064 32 1 -0.000002831 0.000002959 0.000002012 33 1 -0.000002617 0.000000801 0.000001014 34 1 0.000000486 0.000000576 0.000000080 35 1 0.000000100 -0.000001756 -0.000000785 36 1 0.000000073 -0.000003313 -0.000001362 37 1 -0.000000264 -0.000002274 -0.000000883 38 1 0.000000051 -0.000001316 -0.000000524 39 1 0.000001845 0.000001561 0.000000141 40 1 0.000001510 0.000000579 -0.000000177 41 1 0.000000873 0.000002039 0.000000608 42 1 0.000000122 0.000001509 0.000000604 43 1 -0.000000806 -0.000000472 0.000000047 44 1 -0.000001873 -0.000000878 0.000000104 45 1 -0.000001498 -0.000000567 0.000000199 46 1 0.000002261 -0.000000205 -0.000000730 47 1 0.000002276 -0.000001628 -0.000001321 48 1 0.000001962 -0.000000596 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000049 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= 3.00D-11 DEPred=-8.32D-12 R=-3.61D+00 Trust test=-3.61D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.43437762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23654 -0.00000 0.00000 0.00001 0.00001 1.23656 D6 -0.88330 0.00000 0.00000 0.00001 0.00001 -0.88328 D7 -2.98147 -0.00000 0.00000 0.00001 0.00001 -2.98145 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00622 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08470 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 -3.14037 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0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.278550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947339 6.664801 2 9 0 -2.011674 10.803074 2.889776 3 9 0 2.350242 9.529772 -0.057543 4 8 0 1.107029 8.410675 4.442001 5 7 0 1.134237 11.170536 5.057574 6 7 0 2.182609 10.901216 5.861194 7 7 0 2.702074 12.555206 4.412915 8 7 0 -0.483034 7.355949 6.490642 9 7 0 3.712657 4.225175 12.039514 10 6 0 3.095541 11.755686 5.439670 11 6 0 1.462558 12.152703 4.199085 12 6 0 -0.086739 10.392889 5.137867 13 6 0 -0.045009 9.172786 4.182602 14 6 0 -1.330229 8.307883 4.366043 15 6 0 -1.303511 7.079300 3.446891 16 6 0 -1.463214 7.860767 5.798674 17 6 0 -2.194716 7.255870 8.035742 18 6 0 -0.875993 7.013146 7.769636 19 6 0 2.938078 4.698452 11.320611 20 6 0 0.107487 6.424508 8.696824 21 6 0 -0.142984 6.372142 10.074301 22 6 0 0.779607 5.803986 10.938437 23 6 0 1.975777 5.285904 10.427744 24 6 0 2.242418 5.340333 9.055408 25 6 0 1.310195 5.907576 8.199319 26 6 0 0.060976 9.664508 2.744026 27 6 0 1.175185 9.353311 1.965692 28 6 0 1.265675 9.842701 0.671711 29 6 0 0.286415 10.641207 0.103399 30 6 0 -0.830069 10.957713 0.870903 31 6 0 -0.920389 10.467524 2.162843 32 1 0 4.075890 11.808395 5.891473 33 1 0 0.775095 12.536830 3.457792 34 1 0 0.974041 7.975491 5.303716 35 1 0 -2.195512 8.928141 4.118700 36 1 0 -2.751237 7.051328 8.938284 37 1 0 -1.057078 6.792728 10.479321 38 1 0 0.584410 5.766576 12.004075 39 1 0 3.171422 4.937570 8.667990 40 1 0 1.505841 5.947233 7.134055 41 1 0 1.965554 8.736552 2.373461 42 1 0 0.399749 11.002892 -0.911421 43 1 0 -1.629390 11.578507 0.483764 44 1 0 -0.934959 11.038167 4.903602 45 1 0 -0.171370 10.052836 6.171525 46 1 0 -0.415547 6.478921 3.655486 47 1 0 -2.191347 6.465069 3.611116 48 1 0 -1.283052 7.385937 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660603 4.226025 4.800402 0.000000 5 N 5.455281 3.838116 5.507740 2.827809 0.000000 6 N 5.987418 5.141106 6.077863 3.061663 1.348118 7 N 7.641811 5.254459 5.409439 4.440962 2.188837 8 N 2.555512 5.213985 7.458666 2.799585 4.384099 9 N 9.343841 12.639400 13.279071 9.057037 10.180068 10 C 7.260249 5.787321 5.977418 4.017290 2.082093 11 C 6.584149 3.950453 5.078054 3.766720 1.345158 12 C 4.072532 2.987899 5.803115 2.416296 1.449815 13 C 4.022201 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723247 3.831235 5.624570 2.928055 5.027438 16 C 1.734138 4.173687 7.184936 2.957890 4.272067 17 C 1.716966 6.252769 9.556597 5.014985 5.939362 18 C 2.539539 6.282225 8.832142 4.118084 5.355389 19 C 8.188734 11.525859 12.375363 8.027990 9.185170 20 C 3.984525 7.575255 9.555708 4.800777 6.068207 21 C 4.696681 8.645378 10.901425 6.118901 7.058571 22 C 6.071701 9.877402 11.715799 7.007547 7.969326 23 C 6.755381 10.156766 11.317769 6.807939 8.010980 24 C 6.293534 9.271130 10.030400 5.656822 7.155558 25 C 4.977566 7.949337 9.076221 4.519316 6.131906 26 C 5.240801 2.369273 3.620454 2.355725 2.961843 27 C 6.417440 3.621024 2.346354 2.650531 3.586603 28 C 7.575738 4.072242 1.343883 4.036206 4.584345 29 C 7.801799 3.615427 2.349590 4.946933 5.053993 30 C 6.868864 2.344345 3.607687 4.795049 4.629472 31 C 5.549009 1.353487 4.062822 3.679078 3.618726 32 H 8.065527 6.861435 6.600059 4.739157 3.123391 33 H 6.732177 3.330861 4.886826 4.254880 2.134256 34 H 4.165834 4.768315 5.749158 0.974487 3.208514 35 H 2.834387 2.249316 6.202164 3.358433 4.122748 36 H 2.452842 7.155906 10.634504 6.078700 6.864742 37 H 4.417747 8.636858 11.407311 6.614405 7.304957 38 H 6.771128 10.732027 12.757839 8.028036 8.818105 39 H 7.120635 9.729151 9.894321 5.846637 7.485659 40 H 4.918514 7.346156 8.078780 3.670797 5.633183 41 H 6.582536 4.511701 2.585917 2.263210 3.717503 42 H 8.834257 4.505995 2.589134 5.989905 6.016352 43 H 7.291728 2.556625 4.508636 5.761144 5.359460 44 H 4.094907 2.295665 6.138466 3.359539 2.079135 45 H 3.531292 3.836594 6.740432 2.705965 2.048109 46 H 4.207385 4.672497 5.544715 2.582347 5.136043 47 H 3.481044 4.401239 6.593747 3.918550 5.940806 48 H 4.619207 3.528292 4.881607 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480042 6.441594 0.000000 9 N 9.224002 11.339123 7.628601 0.000000 10 C 1.319563 1.359513 5.767879 10.032316 0.000000 11 C 2.201658 1.320655 5.660866 11.374576 2.088853 12 C 2.435474 3.602588 3.348142 10.005441 3.474940 13 C 3.281376 4.363516 2.969816 10.016486 4.256131 14 C 4.615288 5.856740 2.477467 10.048949 5.712045 15 C 5.708672 6.852989 3.164512 10.350901 6.722456 16 C 4.747659 6.427107 1.301697 8.885678 6.006790 17 C 6.097391 8.073808 2.308074 7.753217 7.414496 18 C 5.302290 7.401659 1.381215 6.860056 6.610106 19 C 8.297605 10.464251 6.488058 1.157923 9.187753 20 C 5.691032 7.916389 2.466482 5.385898 6.925242 21 C 6.608416 8.853018 3.731772 4.830890 7.807073 22 C 7.329977 9.584220 4.877062 3.508247 8.427497 23 C 7.240711 9.463003 5.082481 2.596094 8.245777 24 C 6.413268 8.591765 4.250744 3.508571 7.413376 25 C 5.582506 7.775935 2.869326 4.832122 6.708466 26 C 3.968313 4.256373 4.434244 11.372212 4.565972 27 C 4.311131 4.309573 5.216735 11.585269 4.639795 28 C 5.375124 4.839166 6.565202 12.913996 5.453564 29 C 6.067567 5.298181 7.223700 13.977677 6.132621 30 C 5.829445 5.251082 6.683906 13.809465 6.076250 31 C 4.847111 4.747996 5.348179 12.569036 5.340847 32 H 2.099620 2.152030 6.400552 9.769113 1.080735 33 H 3.229965 2.150778 6.133726 12.302798 3.150000 34 H 3.214232 4.975280 1.978811 8.181435 4.336949 35 H 5.108547 6.101516 3.321217 10.943659 6.142900 36 H 6.973733 8.972749 3.350893 7.706276 8.279861 37 H 6.978706 9.172713 4.068944 5.637101 8.202029 38 H 8.164175 10.401717 5.836393 3.487564 9.233993 39 H 6.664903 8.738096 4.893307 3.488211 7.544170 40 H 5.159471 7.245749 2.520732 5.647925 6.255894 41 H 4.110616 4.391349 4.985261 10.809139 4.449009 42 H 7.004088 6.004909 8.298798 14.987980 6.940487 43 H 6.626221 5.929059 7.431467 14.701847 6.849626 44 H 3.264195 3.971170 4.035053 10.905890 4.128818 45 H 2.521362 4.196575 2.733526 9.136771 3.756064 46 H 5.583212 6.871280 2.968475 9.613188 6.584474 47 H 6.623726 7.853548 3.464632 10.531490 7.699703 48 H 6.029654 6.830779 4.169504 11.308955 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339601 1.550137 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956855 2.518807 1.506662 2.483360 17 C 7.216271 4.762576 4.810664 3.914175 4.677924 18 C 6.680770 4.355662 4.268651 3.669757 4.344337 19 C 10.414372 8.933222 8.936982 8.922581 9.254997 20 C 7.407975 5.334036 5.287200 4.936577 5.475533 21 C 8.397072 6.366942 6.524210 6.143359 6.765312 22 C 9.283937 7.446824 7.594084 7.342838 7.879661 23 C 9.285070 7.636627 7.628449 7.536993 7.918479 24 C 8.402407 6.804441 6.607894 6.600023 6.859525 25 C 7.417998 5.607312 5.350905 5.237110 5.548871 26 C 3.205111 2.506558 1.523983 2.531170 3.006517 27 C 3.592662 3.568736 2.536958 3.623769 3.675461 28 C 4.221047 4.698754 3.806972 4.768907 4.683880 29 C 4.521347 5.054382 4.348103 5.121334 5.137508 30 C 4.214372 4.367900 3.843128 4.414494 4.679952 31 C 3.558728 3.090520 2.553833 3.112251 3.643573 32 H 3.132448 4.460836 5.181552 6.618658 7.568241 33 H 1.081515 2.856903 3.537614 4.810540 5.839979 34 H 4.348328 2.645104 1.931030 2.509855 3.072165 35 H 4.877062 2.762447 2.165317 1.092984 2.159909 36 H 8.138802 5.719156 5.868625 4.950110 5.679092 37 H 8.632454 6.514127 6.807175 6.304164 7.042579 38 H 10.122827 8.306505 8.554173 8.274275 8.860749 39 H 8.657336 7.268967 6.957096 7.080298 7.202215 40 H 6.864676 5.126884 4.639009 4.612793 4.771710 41 H 3.905892 3.820642 2.739645 3.875090 3.819100 42 H 5.344988 6.099399 5.431038 6.173129 6.106600 43 H 4.867592 5.044417 4.688193 5.085131 5.397145 44 H 2.736170 1.091211 2.188949 2.810633 4.234438 45 H 3.312051 1.091443 2.178594 2.765426 4.188948 46 H 6.001214 4.198180 2.769848 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788069 4.239794 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715931 3.024286 2.501933 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319749 6.777578 27 C 4.886777 7.252655 6.585550 10.596698 7.417952 28 C 6.136827 8.537854 7.935594 11.944007 8.799312 29 C 6.574816 8.974329 8.560677 12.968172 9.573898 30 C 5.854474 8.179292 7.946963 12.750438 9.092524 31 C 4.506562 6.813925 6.585652 11.490634 7.752123 32 H 6.802504 8.040141 7.144442 9.017840 7.252893 33 H 5.688174 7.593809 7.199248 11.311171 8.077972 34 H 2.489650 4.245332 3.229472 7.127373 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818103 2.734922 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673578 3.405806 40 H 3.776261 4.027369 2.685753 4.597609 2.150682 41 H 4.924991 7.180647 6.337445 9.864256 6.984474 42 H 7.639958 10.041073 9.638793 13.993273 10.647319 43 H 6.488256 8.719928 8.630993 13.624763 9.850624 44 H 3.343064 5.069818 4.941499 9.816843 6.063091 45 H 2.571585 3.923296 3.505733 8.053023 4.429408 46 H 2.756874 4.791214 4.174163 8.554006 5.068690 47 H 2.695099 4.494741 4.395888 9.426996 5.581282 48 H 3.437675 5.711749 5.399205 10.229402 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086717 9.048655 7.955546 6.740571 27 C 8.739249 9.657347 9.422902 8.216268 7.123863 28 C 10.121156 11.043240 10.791146 9.566176 8.494238 29 C 10.854869 11.876026 11.752673 10.586013 9.433944 30 C 10.305439 11.423975 11.461911 10.391403 9.153704 31 C 8.942465 10.082143 10.175733 9.154173 7.887184 32 H 8.052813 8.508246 8.217732 7.430204 6.913384 33 H 9.089799 10.064356 10.129057 9.234496 8.167951 34 H 5.155284 6.041797 5.873076 4.756893 3.574044 35 H 6.798176 8.069727 8.394617 7.545772 6.169704 36 H 2.924861 4.245389 5.261167 5.279943 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327022 9.130456 8.762337 7.500625 6.509472 42 H 11.934174 12.945735 12.796269 11.610241 10.478394 43 H 11.013357 12.183946 12.307592 11.286221 10.016506 44 H 7.009646 8.170411 8.489821 7.732951 6.498109 45 H 5.364697 6.456046 6.741608 6.029165 4.846665 46 H 6.425486 7.411161 7.280467 6.125383 4.893980 47 H 6.780648 7.934307 8.076000 7.110810 5.798552 48 H 7.825732 8.926584 8.916016 7.805443 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533733 5.463816 6.245573 7.016000 7.070942 33 H 3.044611 3.538534 3.906564 3.883831 3.429599 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022165 4.969705 5.021672 4.065929 36 H 7.287392 8.326641 9.605393 10.008484 9.166971 37 H 8.326581 9.166323 10.530277 11.147893 10.474747 38 H 10.060634 10.676274 12.062396 12.863783 12.365119 39 H 8.192201 8.270703 9.572495 10.686766 10.632432 40 H 5.931115 6.198603 7.549453 8.541107 8.353949 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746378 3.990334 4.917401 4.969033 4.034865 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347506 3.694313 4.800462 5.516765 5.290114 47 H 4.007645 4.731057 5.656811 5.990285 5.435595 48 H 2.667871 3.178208 3.938815 4.281180 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376787 0.000000 33 H 2.972134 4.165174 0.000000 34 H 4.434431 4.965691 4.924716 0.000000 35 H 2.796607 7.125241 4.720586 3.515376 0.000000 36 H 7.805703 8.861287 8.518306 5.286005 5.201889 37 H 9.093218 8.517783 9.254914 5.684299 6.805404 38 H 11.009686 9.276740 10.904662 7.065828 8.938826 39 H 9.467853 7.465611 9.520362 5.037438 8.088553 40 H 7.143709 6.519385 7.581008 2.783304 5.628339 41 H 3.371838 5.125051 4.127357 3.185703 4.516308 42 H 3.388287 7.774459 4.645844 6.937067 6.028440 43 H 2.134542 7.864247 3.942685 6.556791 4.534058 44 H 2.799572 5.165051 2.694558 3.631027 2.580169 45 H 4.099089 4.604306 3.798733 2.525949 3.094541 46 H 4.288566 7.319559 6.176971 2.624374 3.062927 47 H 4.442125 8.545725 6.759406 3.894348 2.514833 48 H 3.111807 7.776614 5.647061 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304744 0.000000 38 H 4.709161 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866776 10.172366 7.450334 5.536686 42 H 11.070694 12.230979 13.937832 11.671993 9.566234 43 H 9.655713 11.096953 13.091868 11.581510 9.261063 44 H 5.955871 7.009087 8.973008 8.261372 6.070423 45 H 4.829049 5.474476 7.277490 6.600949 4.538224 46 H 5.804399 6.861105 8.438382 6.353528 4.009348 47 H 5.388496 6.968943 8.867608 7.527584 5.133075 48 H 6.710695 8.105497 9.918296 8.070973 5.680775 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966338 4.506569 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522801 6.479789 6.126908 4.755450 4.377550 47 H 4.896045 6.910786 6.020247 4.915512 4.848513 48 H 3.518273 5.183745 4.622190 4.442340 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935755302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000036 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000002976 -0.000001192 2 9 -0.000000986 -0.000001290 -0.000000274 3 9 0.000000965 0.000002925 0.000000966 4 8 0.000000396 0.000001032 0.000000118 5 7 -0.000002001 0.000000774 0.000000927 6 7 -0.000002229 0.000001448 0.000001024 7 7 -0.000003004 0.000002249 0.000001682 8 7 0.000000566 -0.000000852 -0.000000537 9 7 0.000001262 0.000001317 0.000000131 10 6 -0.000002534 0.000002149 0.000001719 11 6 -0.000002594 0.000001080 0.000001270 12 6 -0.000001187 -0.000000026 0.000000288 13 6 -0.000000114 -0.000000351 -0.000000017 14 6 0.000000513 -0.000001013 -0.000000608 15 6 0.000001820 -0.000000871 -0.000000921 16 6 0.000000612 -0.000001525 -0.000000721 17 6 0.000000177 -0.000002738 -0.000001206 18 6 0.000000539 -0.000001453 -0.000000777 19 6 0.000001216 0.000000657 0.000000074 20 6 0.000000566 -0.000000943 -0.000000558 21 6 0.000000210 -0.000001495 -0.000000712 22 6 0.000000281 -0.000000863 -0.000000491 23 6 0.000000989 0.000000211 -0.000000255 24 6 0.000001405 0.000000750 -0.000000100 25 6 0.000001163 0.000000216 -0.000000235 26 6 0.000000016 0.000000388 0.000000204 27 6 0.000000454 0.000001466 0.000000551 28 6 0.000000665 0.000001840 0.000000482 29 6 0.000000072 0.000001189 0.000000531 30 6 -0.000000483 0.000000107 0.000000230 31 6 -0.000000500 -0.000000210 -0.000000078 32 1 -0.000002783 0.000002940 0.000002018 33 1 -0.000002581 0.000000832 0.000001132 34 1 0.000000462 0.000000473 0.000000179 35 1 0.000000147 -0.000001745 -0.000000750 36 1 -0.000000031 -0.000003311 -0.000001406 37 1 -0.000000285 -0.000002328 -0.000000847 38 1 0.000000035 -0.000001304 -0.000000529 39 1 0.000001844 0.000001593 0.000000140 40 1 0.000001562 0.000000571 -0.000000210 41 1 0.000000871 0.000002015 0.000000600 42 1 0.000000140 0.000001529 0.000000578 43 1 -0.000000782 -0.000000446 0.000000041 44 1 -0.000001928 -0.000000904 0.000000159 45 1 -0.000001487 -0.000000636 0.000000216 46 1 0.000002317 -0.000000216 -0.000000699 47 1 0.000002307 -0.000001646 -0.000001322 48 1 0.000001950 -0.000000607 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000064 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= -4.46D-11 DEPred=-2.28D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.03440027D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481050D-03 Quartic linear search produced a step of -0.16632. 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 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 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1.86868 -0.00000 -0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 -0.00000 0.00000 0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93272 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.392586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947341 6.664798 2 9 0 -2.011672 10.803085 2.889786 3 9 0 2.350229 9.529771 -0.057552 4 8 0 1.107028 8.410670 4.441994 5 7 0 1.134243 11.170525 5.057578 6 7 0 2.182615 10.901199 5.861195 7 7 0 2.702084 12.555190 4.412919 8 7 0 -0.483037 7.355944 6.490638 9 7 0 3.712664 4.225206 12.039524 10 6 0 3.095550 11.755666 5.439671 11 6 0 1.462566 12.152693 4.199091 12 6 0 -0.086735 10.392882 5.137870 13 6 0 -0.045010 9.172782 4.182599 14 6 0 -1.330230 8.307880 4.366039 15 6 0 -1.303509 7.079296 3.446888 16 6 0 -1.463216 7.860764 5.798670 17 6 0 -2.194719 7.255870 8.035738 18 6 0 -0.875996 7.013143 7.769632 19 6 0 2.938082 4.698474 11.320617 20 6 0 0.107484 6.424507 8.696822 21 6 0 -0.142994 6.372131 10.074297 22 6 0 0.779600 5.803982 10.938436 23 6 0 1.975779 5.285917 10.427747 24 6 0 2.242425 5.340354 9.055413 25 6 0 1.310200 5.907591 8.199321 26 6 0 0.060973 9.664509 2.744026 27 6 0 1.175178 9.353309 1.965686 28 6 0 1.265666 9.842704 0.671707 29 6 0 0.286409 10.641217 0.103401 30 6 0 -0.830072 10.957726 0.870910 31 6 0 -0.920390 10.467533 2.162849 32 1 0 4.075900 11.808369 5.891472 33 1 0 0.775102 12.536825 3.457800 34 1 0 0.974038 7.975479 5.303706 35 1 0 -2.195513 8.928137 4.118694 36 1 0 -2.751240 7.051331 8.938280 37 1 0 -1.057095 6.792704 10.479315 38 1 0 0.584397 5.766565 12.004072 39 1 0 3.171436 4.937605 8.667998 40 1 0 1.505853 5.947255 7.134059 41 1 0 1.965545 8.736544 2.373450 42 1 0 0.399741 11.002906 -0.911418 43 1 0 -1.629390 11.578526 0.483776 44 1 0 -0.934955 11.038163 4.903610 45 1 0 -0.171364 10.052823 6.171526 46 1 0 -0.415547 6.478916 3.655487 47 1 0 -2.191347 6.465066 3.611108 48 1 0 -1.283044 7.385934 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828162 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660603 4.226025 4.800402 0.000000 5 N 5.455277 3.838113 5.507745 2.827806 0.000000 6 N 5.987414 5.141102 6.077868 3.061659 1.348117 7 N 7.641806 5.254455 5.409443 4.440957 2.188837 8 N 2.555513 5.213985 7.458667 2.799588 4.384095 9 N 9.343842 12.639391 13.279077 9.057036 10.180043 10 C 7.260244 5.787317 5.977422 4.017285 2.082093 11 C 6.584144 3.950449 5.078058 3.766716 1.345158 12 C 4.072528 2.987897 5.803117 2.416295 1.449815 13 C 4.022199 2.863042 4.882981 1.405451 2.479355 14 C 2.842613 2.978210 5.882767 2.440606 3.840129 15 C 3.723249 3.831247 5.624565 2.928050 5.027436 16 C 1.734138 4.173686 7.184934 2.957891 4.272064 17 C 1.716966 6.252764 9.556596 5.014986 5.939356 18 C 2.539539 6.282222 8.832143 4.118087 5.355383 19 C 8.188735 11.525851 12.375368 8.027989 9.185148 20 C 3.984525 7.575251 9.555712 4.800780 6.068197 21 C 4.696680 8.645375 10.901432 6.118908 7.058569 22 C 6.071700 9.877397 11.715807 7.007552 7.969319 23 C 6.755382 10.156759 11.317774 6.807940 8.010962 24 C 6.293536 9.271123 10.030402 5.656819 7.155533 25 C 4.977568 7.949331 9.076222 4.519313 6.131883 26 C 5.240797 2.369273 3.620454 2.355725 2.961843 27 C 6.417436 3.621024 2.346354 2.650531 3.586606 28 C 7.575734 4.072242 1.343883 4.036205 4.584348 29 C 7.801795 3.615427 2.349590 4.946933 5.053994 30 C 6.868860 2.344345 3.607688 4.795049 4.629471 31 C 5.549005 1.353487 4.062822 3.679078 3.618725 32 H 8.065523 6.861431 6.600064 4.739151 3.123391 33 H 6.732171 3.330856 4.886830 4.254876 2.134255 34 H 4.165835 4.768314 5.749158 0.974487 3.208514 35 H 2.834387 2.249320 6.202158 3.358433 4.122752 36 H 2.452841 7.155899 10.634503 6.078702 6.864735 37 H 4.417745 8.636858 11.407321 6.614415 7.304965 38 H 6.771126 10.732023 12.757847 8.028042 8.818101 39 H 7.120638 9.729141 9.894322 5.846629 7.485625 40 H 4.918518 7.346149 8.078779 3.670788 5.633154 41 H 6.582533 4.511701 2.585917 2.263210 3.717508 42 H 8.834253 4.505995 2.589134 5.989905 6.016353 43 H 7.291724 2.556625 4.508636 5.761144 5.359458 44 H 4.094901 2.295663 6.138470 3.359539 2.079136 45 H 3.531288 3.836592 6.740433 2.705963 2.048109 46 H 4.207385 4.672510 5.544718 2.582344 5.136040 47 H 3.481051 4.401249 6.593739 3.918548 5.940805 48 H 4.619211 3.528310 4.881595 3.307191 5.218808 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480037 6.441590 0.000000 9 N 9.223973 11.339092 7.628601 0.000000 10 C 1.319563 1.359513 5.767874 10.032283 0.000000 11 C 2.201658 1.320655 5.660863 11.374550 2.088853 12 C 2.435474 3.602588 3.348139 10.005423 3.474939 13 C 3.281375 4.363514 2.969817 10.016481 4.256129 14 C 4.615287 5.856739 2.477466 10.048949 5.712044 15 C 5.708667 6.852985 3.164510 10.350904 6.722450 16 C 4.747656 6.427104 1.301697 8.885678 6.006787 17 C 6.097386 8.073803 2.308074 7.753219 7.414491 18 C 5.302284 7.401653 1.381215 6.860056 6.610100 19 C 8.297579 10.464224 6.488058 1.157923 9.187724 20 C 5.691021 7.916378 2.466482 5.385899 6.925231 21 C 6.608415 8.853016 3.731773 4.830890 7.807072 22 C 7.329969 9.584212 4.877062 3.508247 8.427489 23 C 7.240689 9.462981 5.082481 2.596094 8.245753 24 C 6.413236 8.591734 4.250743 3.508572 7.413341 25 C 5.582479 7.775909 2.869325 4.832122 6.708437 26 C 3.968313 4.256372 4.434245 11.372210 4.565972 27 C 4.311135 4.309574 5.216736 11.585270 4.639798 28 C 5.375128 4.839168 6.565204 12.913998 5.453566 29 C 6.067568 5.298181 7.223701 13.977677 6.132622 30 C 5.829444 5.251080 6.683907 13.809461 6.076248 31 C 4.847110 4.747994 5.348180 12.569031 5.340845 32 H 2.099620 2.152030 6.400547 9.769076 1.080735 33 H 3.229964 2.150778 6.133722 12.302774 3.150000 34 H 3.214232 4.975279 1.978813 8.181434 4.336947 35 H 5.108551 6.101520 3.321217 10.943658 6.142903 36 H 6.973727 8.972742 3.350893 7.706280 8.279854 37 H 6.978716 9.172722 4.068946 5.637100 8.202040 38 H 8.164172 10.401713 5.836394 3.487564 9.233990 39 H 6.664861 8.738055 4.893305 3.488212 7.544124 40 H 5.159433 7.245715 2.520730 5.647925 6.255855 41 H 4.110622 4.391353 4.985263 10.809143 4.449013 42 H 7.004089 6.004909 8.298799 14.987981 6.940488 43 H 6.626220 5.929056 7.431468 14.701842 6.849623 44 H 3.264195 3.971171 4.035050 10.905870 4.128818 45 H 2.521362 4.196575 2.733520 9.136749 3.756064 46 H 5.583205 6.871276 2.968470 9.613189 6.584467 47 H 6.623723 7.853545 3.464632 10.531501 7.699699 48 H 6.029647 6.830774 4.169501 11.308955 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755016 2.547398 1.559967 0.000000 15 C 5.827207 3.914053 2.551034 1.534591 0.000000 16 C 5.435026 2.956853 2.518806 1.506662 2.483360 17 C 7.216265 4.762571 4.810663 3.914174 4.677925 18 C 6.680765 4.355656 4.268651 3.669757 4.344336 19 C 10.414349 8.933206 8.936978 8.922581 9.255000 20 C 7.407965 5.334028 5.287199 4.936577 5.475532 21 C 8.397070 6.366940 6.524213 6.143359 6.765311 22 C 9.283929 7.446818 7.594084 7.342839 7.879661 23 C 9.285051 7.636613 7.628445 7.536993 7.918480 24 C 8.402381 6.804423 6.607887 6.600023 6.859528 25 C 7.417976 5.607295 5.350900 5.237109 5.548873 26 C 3.205111 2.506559 1.523983 2.531169 3.006519 27 C 3.592665 3.568738 2.536958 3.623766 3.675457 28 C 4.221049 4.698756 3.806972 4.768905 4.683878 29 C 4.521347 5.054383 4.348103 5.121334 5.137511 30 C 4.214371 4.367899 3.843128 4.414495 4.679960 31 C 3.558725 3.090519 2.553833 3.112253 3.643581 32 H 3.132448 4.460835 5.181550 6.618656 7.568234 33 H 1.081515 2.856902 3.537613 4.810541 5.839980 34 H 4.348328 2.645105 1.931029 2.509852 3.072155 35 H 4.877066 2.762452 2.165317 1.092984 2.159909 36 H 8.138795 5.719149 5.868623 4.950109 5.679093 37 H 8.632462 6.514132 6.807181 6.304166 7.042577 38 H 10.122823 8.306501 8.554175 8.274275 8.860748 39 H 8.657302 7.268943 6.957087 7.080297 7.202220 40 H 6.864647 5.126862 4.639000 4.612792 4.771715 41 H 3.905896 3.820645 2.739645 3.875086 3.819090 42 H 5.344989 6.099399 5.431038 6.173128 6.106603 43 H 4.867589 5.044415 4.688193 5.085134 5.397156 44 H 2.736171 1.091211 2.188950 2.810636 4.234442 45 H 3.312052 1.091443 2.178593 2.765426 4.188946 46 H 6.001214 4.198179 2.769849 2.164864 1.091992 47 H 6.785713 4.710428 3.502155 2.169655 1.092018 48 H 5.788067 4.239795 2.812080 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608809 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539911 4.939351 3.765104 2.455015 2.421146 25 C 4.155701 3.758866 2.487234 3.722157 1.400442 26 C 3.861023 6.236338 5.758852 10.319747 6.777578 27 C 4.886776 7.252654 6.585551 10.596700 7.417954 28 C 6.136826 8.537853 7.935595 11.944010 8.799314 29 C 6.574815 8.974326 8.560677 12.968172 9.573898 30 C 5.854474 8.179288 7.946962 12.750435 9.092523 31 C 4.506562 6.813921 6.585651 11.490630 7.752121 32 H 6.802500 8.040136 7.144435 9.017808 7.252881 33 H 5.688171 7.593803 7.199242 11.311150 8.077963 34 H 2.489650 4.245333 3.229475 7.127373 3.830100 35 H 2.120816 4.259074 4.328704 9.803650 5.703614 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818104 2.734919 2.724660 4.588576 2.160809 38 H 6.861881 5.068450 4.649429 2.673531 3.405619 39 H 6.185298 5.879603 4.636446 2.673579 3.405806 40 H 3.776262 4.027373 2.685754 4.597609 2.150682 41 H 4.924989 7.180647 6.337447 9.864260 6.984478 42 H 7.639957 10.041071 9.638793 13.993274 10.647320 43 H 6.488256 8.719924 8.630992 13.624758 9.850622 44 H 3.343061 5.069810 4.941492 9.816825 6.063081 45 H 2.571580 3.923289 3.505724 8.053002 4.429396 46 H 2.756872 4.791211 4.174158 8.554006 5.068686 47 H 2.695101 4.494745 4.395891 9.427005 5.581286 48 H 3.437675 5.711749 5.399203 10.229402 6.521046 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038298 9.086718 9.048653 7.955543 6.740568 27 C 8.739255 9.657351 9.422904 8.216268 7.123862 28 C 10.121161 11.043245 10.791149 9.566177 8.494238 29 C 10.854872 11.876028 11.752673 10.586012 9.433943 30 C 10.305440 11.423974 11.461909 10.391400 9.153701 31 C 8.942465 10.082142 10.175730 9.154169 7.887180 32 H 8.052812 8.508237 8.217706 7.430166 6.913353 33 H 9.089796 10.064348 10.129040 9.234473 8.167931 34 H 5.155291 6.041803 5.873076 4.756889 3.574039 35 H 6.798177 8.069728 8.394617 7.545772 6.169704 36 H 2.924859 4.245389 5.261170 5.279949 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327030 9.130463 8.762341 7.500626 6.509472 42 H 11.934177 12.945738 12.796270 11.610241 10.478394 43 H 11.013356 12.183944 12.307588 11.286217 10.016503 44 H 7.009641 8.170402 8.489805 7.732932 6.498093 45 H 5.364692 6.456036 6.741590 6.029141 4.846642 46 H 6.425481 7.411157 7.280466 6.125385 4.893980 47 H 6.780649 7.934310 8.076007 7.110820 5.798561 48 H 7.825730 8.926583 8.916015 7.805443 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463818 6.245575 7.016000 7.070940 33 H 3.044610 3.538536 3.906567 3.883832 3.429597 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742934 4.022160 4.969700 5.021669 4.065927 36 H 7.287389 8.326640 9.605391 10.008480 9.166966 37 H 8.326587 9.166331 10.530285 11.147898 10.474750 38 H 10.060636 10.676280 12.062402 12.863786 12.365119 39 H 8.192195 8.270700 9.572493 10.686763 10.632427 40 H 5.931109 6.198599 7.549451 8.541105 8.353945 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917404 4.969035 4.034866 45 H 3.457243 4.471195 5.688341 6.113747 5.417497 46 H 3.347513 3.694316 4.800468 5.516775 5.290127 47 H 4.007644 4.731051 5.656806 5.990285 5.435600 48 H 2.667870 3.178197 3.938808 4.281182 3.911148 31 32 33 34 35 31 C 0.000000 32 H 6.376785 0.000000 33 H 2.972131 4.165174 0.000000 34 H 4.434431 4.965689 4.924715 0.000000 35 H 2.796607 7.125244 4.720590 3.515375 0.000000 36 H 7.805698 8.861281 8.518298 5.286008 5.201888 37 H 9.093221 8.517795 9.254920 5.684310 6.805407 38 H 11.009685 9.276738 10.904657 7.065835 8.938827 39 H 9.467846 7.465558 9.520332 5.037430 8.088551 40 H 7.143703 6.519342 7.580983 2.783292 5.628338 41 H 3.371839 5.125055 4.127361 3.185703 4.516302 42 H 3.388287 7.774460 4.645845 6.937067 6.028436 43 H 2.134542 7.864244 3.942682 6.556791 4.534059 44 H 2.799572 5.165051 2.694559 3.631028 2.580177 45 H 4.099088 4.604305 3.798733 2.525949 3.094547 46 H 4.288578 7.319549 6.176973 2.624362 3.062927 47 H 4.442130 8.545720 6.759407 3.894341 2.514831 48 H 3.111817 7.776604 5.647062 3.725715 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304735 0.000000 38 H 4.709159 2.464212 0.000000 39 H 6.294362 4.960115 4.302248 0.000000 40 H 4.753635 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866787 10.172375 7.450332 5.536682 42 H 11.070690 12.230984 13.937835 11.671991 9.566232 43 H 9.655707 11.096955 13.091866 11.581505 9.261060 44 H 5.955861 7.009089 8.973000 8.261348 6.070403 45 H 4.829042 5.474481 7.277484 6.600920 4.538195 46 H 5.804396 6.861098 8.438377 6.353531 4.009352 47 H 5.388501 6.968941 8.867610 7.527597 5.133088 48 H 6.710697 8.105495 9.918294 8.070973 5.680776 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484647 5.966340 4.506570 0.000000 45 H 4.552401 7.169164 6.066639 1.778082 0.000000 46 H 3.522798 6.479800 6.126923 4.755453 4.377544 47 H 4.896034 6.910786 6.020255 4.915516 4.848512 48 H 3.518255 5.183748 4.622205 4.442347 4.752076 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941798340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000009 -0.000003 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000123 -0.000003077 -0.000001304 2 9 -0.000001039 -0.000001331 -0.000000280 3 9 0.000001016 0.000002941 0.000000933 4 8 0.000000358 0.000000707 0.000000310 5 7 -0.000002309 0.000000762 0.000000986 6 7 -0.000001956 0.000001417 0.000001273 7 7 -0.000002997 0.000002185 0.000001916 8 7 0.000000639 -0.000000740 -0.000000611 9 7 0.000001258 0.000001151 0.000000123 10 6 -0.000002573 0.000002294 0.000001471 11 6 -0.000002368 0.000001163 0.000001044 12 6 -0.000001346 -0.000000320 0.000000274 13 6 -0.000000113 -0.000000037 0.000000071 14 6 0.000000669 -0.000001086 -0.000000631 15 6 0.000001721 -0.000000934 -0.000000884 16 6 0.000000269 -0.000001607 -0.000000820 17 6 0.000000130 -0.000002585 -0.000001070 18 6 0.000000402 -0.000001566 -0.000000708 19 6 0.000001046 0.000000930 -0.000000096 20 6 0.000000625 -0.000000916 -0.000000519 21 6 0.000000236 -0.000001414 -0.000000621 22 6 0.000000465 -0.000000921 -0.000000532 23 6 0.000000989 0.000000132 -0.000000094 24 6 0.000001279 0.000000722 -0.000000054 25 6 0.000001294 0.000000096 -0.000000274 26 6 0.000000105 0.000000430 0.000000097 27 6 0.000000484 0.000001489 0.000000516 28 6 0.000000553 0.000001850 0.000000593 29 6 0.000000100 0.000001206 0.000000439 30 6 -0.000000441 0.000000075 0.000000176 31 6 -0.000000438 -0.000000300 0.000000027 32 1 -0.000002858 0.000002965 0.000002048 33 1 -0.000002590 0.000000839 0.000001054 34 1 0.000000595 0.000000664 0.000000051 35 1 0.000000175 -0.000001663 -0.000000718 36 1 0.000000061 -0.000003335 -0.000001356 37 1 -0.000000289 -0.000002232 -0.000000865 38 1 0.000000052 -0.000001280 -0.000000566 39 1 0.000001819 0.000001529 0.000000123 40 1 0.000001511 0.000000554 -0.000000223 41 1 0.000000863 0.000002081 0.000000621 42 1 0.000000131 0.000001509 0.000000594 43 1 -0.000000849 -0.000000465 0.000000039 44 1 -0.000001873 -0.000000957 0.000000140 45 1 -0.000001472 -0.000000497 0.000000190 46 1 0.000002260 -0.000000155 -0.000000756 47 1 0.000002319 -0.000001636 -0.000001314 48 1 0.000001964 -0.000000636 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003335 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000082 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= 2.27D-12 DEPred=-6.39D-12 R=-3.56D-01 Trust test=-3.56D-01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.67232031D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 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D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.612801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947387 6.664821 2 9 0 -2.011687 10.803046 2.889753 3 9 0 2.350269 9.529784 -0.057525 4 8 0 1.107040 8.410703 4.442018 5 7 0 1.134210 11.170570 5.057568 6 7 0 2.182579 10.901274 5.861200 7 7 0 2.702035 12.555250 4.412901 8 7 0 -0.483027 7.355947 6.490646 9 7 0 3.712630 4.225077 12.039488 10 6 0 3.095505 11.755749 5.439670 11 6 0 1.462527 12.152727 4.199066 12 6 0 -0.086755 10.392908 5.137862 13 6 0 -0.045006 9.172797 4.182607 14 6 0 -1.330216 8.307881 4.366047 15 6 0 -1.303478 7.079289 3.446908 16 6 0 -1.463204 7.860776 5.798681 17 6 0 -2.194698 7.255916 8.035762 18 6 0 -0.875982 7.013163 7.769645 19 6 0 2.938058 4.698376 11.320592 20 6 0 0.107492 6.424506 8.696828 21 6 0 -0.142952 6.372182 10.074311 22 6 0 0.779631 5.804003 10.938440 23 6 0 1.975766 5.285855 10.427733 24 6 0 2.242381 5.340242 9.055391 25 6 0 1.310166 5.907509 8.199309 26 6 0 0.060982 9.664509 2.744027 27 6 0 1.175201 9.353322 1.965703 28 6 0 1.265693 9.842702 0.671718 29 6 0 0.286424 10.641188 0.103393 30 6 0 -0.830071 10.957684 0.870887 31 6 0 -0.920392 10.467505 2.162831 32 1 0 4.075849 11.808477 5.891481 33 1 0 0.775065 12.536835 3.457762 34 1 0 0.974049 7.975513 5.303730 35 1 0 -2.195506 8.928126 4.118693 36 1 0 -2.751214 7.051389 8.938310 37 1 0 -1.057019 6.792820 10.479341 38 1 0 0.584455 5.766624 12.004083 39 1 0 3.171359 4.937429 8.667963 40 1 0 1.505791 5.947135 7.134040 41 1 0 1.965576 8.736579 2.373484 42 1 0 0.399759 11.002867 -0.911430 43 1 0 -1.629398 11.578462 0.483737 44 1 0 -0.934984 11.038172 4.903588 45 1 0 -0.171386 10.052862 6.171522 46 1 0 -0.415508 6.478923 3.655515 47 1 0 -2.191307 6.465049 3.611132 48 1 0 -1.283014 7.385917 2.398733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828148 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660594 4.226025 4.800401 0.000000 5 N 5.455245 3.838120 5.507736 2.827809 0.000000 6 N 5.987382 5.141110 6.077862 3.061667 1.348118 7 N 7.641774 5.254462 5.409426 4.440959 2.188837 8 N 2.555513 5.213993 7.458665 2.799589 4.384121 9 N 9.343839 12.639428 13.279070 9.057048 10.180144 10 C 7.260212 5.787325 5.977412 4.017291 2.082093 11 C 6.584114 3.950456 5.078039 3.766715 1.345158 12 C 4.072498 2.987903 5.803113 2.416295 1.449815 13 C 4.022187 2.863043 4.882981 1.405451 2.479356 14 C 2.842615 2.978203 5.882773 2.440607 3.840129 15 C 3.723269 3.831233 5.624575 2.928055 5.027437 16 C 1.734138 4.173685 7.184937 2.957889 4.272065 17 C 1.716966 6.252762 9.556595 5.014978 5.939342 18 C 2.539539 6.282228 8.832139 4.118082 5.355396 19 C 8.188732 11.525884 12.375361 8.027999 9.185239 20 C 3.984524 7.575266 9.555705 4.800779 6.068236 21 C 4.696683 8.645380 10.901409 6.118886 7.058568 22 C 6.071702 9.877411 11.715784 7.007537 7.969343 23 C 6.755379 10.156787 11.317766 6.807947 8.011040 24 C 6.293530 9.271160 10.030411 5.656848 7.155651 25 C 4.977561 7.949363 9.076233 4.519344 6.131990 26 C 5.240791 2.369274 3.620454 2.355725 2.961842 27 C 6.417435 3.621025 2.346354 2.650531 3.586600 28 C 7.575734 4.072242 1.343883 4.036205 4.584343 29 C 7.801793 3.615427 2.349589 4.946933 5.053993 30 C 6.868854 2.344345 3.607687 4.795049 4.629473 31 C 5.548996 1.353488 4.062822 3.679078 3.618728 32 H 8.065491 6.861439 6.600056 4.739160 3.123391 33 H 6.732144 3.330862 4.886806 4.254872 2.134256 34 H 4.165825 4.768317 5.749156 0.974487 3.208525 35 H 2.834385 2.249313 6.202166 3.358433 4.122748 36 H 2.452843 7.155898 10.634502 6.078692 6.864716 37 H 4.417752 8.636848 11.407284 6.614375 7.304916 38 H 6.771131 10.732031 12.757816 8.028018 8.818102 39 H 7.120630 9.729189 9.894344 5.846678 7.485784 40 H 4.918506 7.346189 8.078807 3.670852 5.633301 41 H 6.582533 4.511700 2.585917 2.263209 3.717498 42 H 8.834252 4.505995 2.589134 5.989905 6.016351 43 H 7.291716 2.556624 4.508636 5.761144 5.359463 44 H 4.094867 2.295670 6.138466 3.359539 2.079136 45 H 3.531253 3.836599 6.740430 2.705964 2.048108 46 H 4.207407 4.672495 5.544722 2.582347 5.136042 47 H 3.481081 4.401235 6.593752 3.918550 5.940806 48 H 4.619228 3.528291 4.881611 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480068 6.441614 0.000000 9 N 9.224094 11.339220 7.628600 0.000000 10 C 1.319563 1.359513 5.767902 10.032420 0.000000 11 C 2.201658 1.320655 5.660885 11.374657 2.088853 12 C 2.435474 3.602588 3.348162 10.005495 3.474939 13 C 3.281378 4.363514 2.969824 10.016504 4.256132 14 C 4.615291 5.856739 2.477464 10.048945 5.712046 15 C 5.708675 6.852986 3.164494 10.350861 6.722457 16 C 4.747659 6.427105 1.301697 8.885677 6.006790 17 C 6.097369 8.073788 2.308074 7.753215 7.414474 18 C 5.302299 7.401666 1.381215 6.860054 6.610114 19 C 8.297690 10.464337 6.488057 1.157923 9.187847 20 C 5.691066 7.916420 2.466482 5.385897 6.925276 21 C 6.608410 8.853013 3.731769 4.830890 7.807067 22 C 7.329994 9.584239 4.877059 3.508247 8.427515 23 C 7.240783 9.463074 5.082480 2.596093 8.245854 24 C 6.413385 8.591875 4.250744 3.508570 7.413500 25 C 5.582611 7.776029 2.869328 4.832121 6.708572 26 C 3.968315 4.256370 4.434248 11.372227 4.565972 27 C 4.311132 4.309564 5.216736 11.585275 4.639792 28 C 5.375125 4.839157 6.565203 12.914001 5.453561 29 C 6.067569 5.298176 7.223702 13.977688 6.132621 30 C 5.829448 5.251081 6.683909 13.809482 6.076252 31 C 4.847114 4.747996 5.348184 12.569056 5.340850 32 H 2.099620 2.152030 6.400576 9.769231 1.080735 33 H 3.229965 2.150778 6.133742 12.302872 3.150000 34 H 3.214249 4.975289 1.978814 8.181445 4.336962 35 H 5.108549 6.101515 3.321218 10.943662 6.142900 36 H 6.973704 8.972722 3.350893 7.706272 8.279831 37 H 6.978654 9.172664 4.068939 5.637102 8.201975 38 H 8.164169 10.401713 5.836390 3.487565 9.233986 39 H 6.665062 8.738249 4.893309 3.488210 7.544343 40 H 5.159618 7.245880 2.520735 5.647924 6.256043 41 H 4.110615 4.391337 4.985261 10.809139 4.449003 42 H 7.004090 6.004903 8.298799 14.987989 6.940486 43 H 6.626225 5.929061 7.431471 14.701868 6.849629 44 H 3.264194 3.971172 4.035071 10.905946 4.128819 45 H 2.521360 4.196575 2.733553 9.136832 3.756063 46 H 5.583215 6.871277 2.968451 9.613135 6.584475 47 H 6.623729 7.853545 3.464610 10.531436 7.699704 48 H 6.029656 6.830776 4.169488 11.308914 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339597 1.550137 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827203 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956854 2.518805 1.506661 2.483359 17 C 7.216252 4.762559 4.810656 3.914175 4.677933 18 C 6.680777 4.355668 4.268652 3.669756 4.344328 19 C 10.414445 8.933272 8.936999 8.922577 9.254960 20 C 7.408003 5.334059 5.287207 4.936575 5.475513 21 C 8.397069 6.366940 6.524203 6.143355 6.765301 22 C 9.283955 7.446837 7.594082 7.342834 7.879642 23 C 9.285131 7.636670 7.628463 7.536989 7.918445 24 C 8.402500 6.804509 6.607923 6.600021 6.859481 25 C 7.418079 5.607375 5.350934 5.237108 5.548831 26 C 3.205104 2.506558 1.523983 2.531170 3.006518 27 C 3.592650 3.568734 2.536958 3.623771 3.675464 28 C 4.221035 4.698753 3.806973 4.768908 4.683883 29 C 4.521339 5.054383 4.348103 5.121335 5.137509 30 C 4.214369 4.367902 3.843128 4.414493 4.679951 31 C 3.558725 3.090522 2.553833 3.112250 3.643572 32 H 3.132448 4.460835 5.181554 6.618660 7.568243 33 H 1.081515 2.856903 3.537608 4.810535 5.839971 34 H 4.348334 2.645112 1.931031 2.509852 3.072155 35 H 4.877060 2.762448 2.165317 1.092984 2.159909 36 H 8.138778 5.719134 5.868616 4.950111 5.679104 37 H 8.632414 6.514096 6.807152 6.304158 7.042579 38 H 10.122826 8.306505 8.554164 8.274270 8.860735 39 H 8.657463 7.269056 6.957138 7.080297 7.202162 40 H 6.864788 5.126971 4.639055 4.612791 4.771657 41 H 3.905877 3.820638 2.739645 3.875092 3.819105 42 H 5.344981 6.099399 5.431038 6.173129 6.106601 43 H 4.867592 5.044419 4.688193 5.085129 5.397143 44 H 2.736173 1.091211 2.188949 2.810632 4.234437 45 H 3.312052 1.091443 2.178594 2.765427 4.188949 46 H 6.001209 4.198179 2.769848 2.164863 1.091992 47 H 6.785709 4.710427 3.502155 2.169655 1.092017 48 H 5.788063 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608805 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227974 0.000000 21 C 4.715929 3.024289 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789804 24 C 5.539910 4.939344 3.765102 2.455014 2.421146 25 C 4.155701 3.758859 2.487232 3.722156 1.400442 26 C 3.861024 6.236334 5.758852 10.319763 6.777582 27 C 4.886777 7.252651 6.585548 10.596704 7.417952 28 C 6.136828 8.537851 7.935593 11.944011 8.799311 29 C 6.574815 8.974325 8.560676 12.968181 9.573900 30 C 5.854473 8.179287 7.946963 12.750454 9.092529 31 C 4.506561 6.813919 6.585653 11.490652 7.752130 32 H 6.802504 8.040119 7.144450 9.017946 7.252929 33 H 5.688170 7.593792 7.199254 11.311237 8.077997 34 H 2.489647 4.245324 3.229469 7.127383 3.830099 35 H 2.120816 4.259074 4.328704 9.803653 5.703616 36 H 3.488746 1.079877 2.209917 6.601496 2.936578 37 H 4.818100 2.734931 2.724660 4.588577 2.160808 38 H 6.861880 5.068456 4.649430 2.673530 3.405618 39 H 6.185298 5.879594 4.636444 2.673578 3.405806 40 H 3.776260 4.027360 2.685750 4.597609 2.150682 41 H 4.924991 7.180643 6.337442 9.864256 6.984471 42 H 7.639957 10.041070 9.638792 13.993281 10.647320 43 H 6.488254 8.719922 8.630994 13.624781 9.850630 44 H 3.343060 5.069798 4.941504 9.816894 6.063113 45 H 2.571584 3.923275 3.505741 8.053079 4.429437 46 H 2.756873 4.791221 4.174149 8.553956 5.068662 47 H 2.695099 4.494756 4.395878 9.426945 5.581257 48 H 3.437675 5.711757 5.399197 10.229364 6.521029 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038287 9.086714 9.048666 7.955570 6.740594 27 C 8.739236 9.657337 9.422906 8.216286 7.123881 28 C 10.121143 11.043230 10.791149 9.566192 8.494253 29 C 10.854860 11.876020 11.752679 10.586031 9.433961 30 C 10.305434 11.423975 11.461923 10.391425 9.153723 31 C 8.942461 10.082145 10.175748 9.154198 7.887206 32 H 8.052804 8.508264 8.217818 7.430343 6.913501 33 H 9.089798 10.064373 10.129112 9.234577 8.168021 34 H 5.155270 6.041789 5.873083 4.756919 3.574072 35 H 6.798177 8.069729 8.394619 7.545776 6.169707 36 H 2.924867 4.245392 5.261163 5.279935 4.283619 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392136 2.145337 1.083807 41 H 8.327005 9.130440 8.762336 7.500640 6.509488 42 H 11.934164 12.945729 12.796274 11.610257 10.478409 43 H 11.013355 12.183949 12.307606 11.286244 10.016526 44 H 7.009647 8.170427 8.489865 7.733015 6.498167 45 H 5.364697 6.456063 6.741658 6.029242 4.846738 46 H 6.425467 7.411132 7.280422 6.125327 4.893928 47 H 6.780639 7.934286 8.075955 7.110748 5.798494 48 H 7.825720 8.926565 8.915983 7.805401 6.523569 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533735 5.463815 6.245572 7.016001 7.070945 33 H 3.044600 3.538517 3.906546 3.883818 3.429592 34 H 3.199762 3.616800 5.002698 5.884060 5.638998 35 H 2.742937 4.022166 4.969706 5.021672 4.065927 36 H 7.287385 8.326637 9.605390 10.008480 9.166966 37 H 8.326560 9.166297 10.530253 11.147873 10.474731 38 H 10.060624 10.676257 12.062379 12.863772 12.365114 39 H 8.192236 8.270734 9.572523 10.686794 10.632464 40 H 5.931151 6.198637 7.549483 8.541135 8.353978 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917402 4.969035 4.034868 45 H 3.457244 4.471193 5.688339 6.113748 5.417500 46 H 3.347508 3.694318 4.800467 5.516768 5.290115 47 H 4.007645 4.731060 5.656814 5.990286 5.435594 48 H 2.667871 3.178210 3.938817 4.281181 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376790 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965705 4.924719 0.000000 35 H 2.796606 7.125243 4.720583 3.515375 0.000000 36 H 7.805696 8.861255 8.518285 5.285997 5.201890 37 H 9.093202 8.517723 9.254880 5.684272 6.805404 38 H 11.009682 9.276730 10.904664 7.065812 8.938828 39 H 9.467888 7.465805 9.520472 5.037478 8.088557 40 H 7.143741 6.519546 7.581104 2.783362 5.628341 41 H 3.371838 5.125047 4.127339 3.185701 4.516309 42 H 3.388287 7.774460 4.645831 6.937066 6.028440 43 H 2.134542 7.864251 3.942683 6.556791 4.534056 44 H 2.799576 5.165051 2.694564 3.631033 2.580168 45 H 4.099091 4.604304 3.798735 2.525958 3.094543 46 H 4.288566 7.319561 6.176963 2.624360 3.062927 47 H 4.442123 8.545728 6.759399 3.894338 2.514833 48 H 3.111806 7.776615 5.647052 3.725717 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304762 0.000000 38 H 4.709168 2.464214 0.000000 39 H 6.294345 4.960116 4.302248 0.000000 40 H 4.753615 4.298165 4.959714 2.479222 0.000000 41 H 8.257416 8.866747 10.172343 7.450363 5.536722 42 H 11.070690 12.230958 13.937820 11.672020 9.566259 43 H 9.655707 11.096940 13.091867 11.581543 9.261090 44 H 5.955847 7.009060 8.973012 8.261455 6.070499 45 H 4.829023 5.474442 7.277492 6.601046 4.538321 46 H 5.804409 6.861099 8.438358 6.353460 4.009280 47 H 5.388517 6.968955 8.867597 7.527506 5.132996 48 H 6.710707 8.105496 9.918281 8.070922 5.680727 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484641 5.966340 4.506574 0.000000 45 H 4.552396 7.169165 6.066643 1.778082 0.000000 46 H 3.522808 6.479792 6.126908 4.755449 4.377548 47 H 4.896050 6.910787 6.020243 4.915511 4.848513 48 H 3.518276 5.183747 4.622188 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722498 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928952408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000009 0.000024 -0.000031 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 -0.000002949 -0.000001205 2 9 -0.000000902 -0.000001306 -0.000000274 3 9 0.000001108 0.000002873 0.000000868 4 8 0.000000481 0.000000991 0.000000082 5 7 -0.000001871 0.000000611 0.000000647 6 7 -0.000002087 0.000001417 0.000001210 7 7 -0.000002780 0.000001961 0.000001497 8 7 0.000000450 -0.000000924 -0.000000576 9 7 0.000001352 0.000001302 0.000000218 10 6 -0.000002675 0.000002368 0.000001803 11 6 -0.000002674 0.000001543 0.000001476 12 6 -0.000001640 -0.000000314 0.000000282 13 6 -0.000000066 -0.000000158 -0.000000068 14 6 0.000000397 -0.000001095 -0.000000601 15 6 0.000001920 -0.000000867 -0.000000975 16 6 0.000000807 -0.000001416 -0.000000686 17 6 0.000000275 -0.000002719 -0.000001287 18 6 0.000000513 -0.000001537 -0.000000613 19 6 0.000001083 0.000000686 -0.000000030 20 6 0.000000632 -0.000000932 -0.000000709 21 6 0.000000188 -0.000001563 -0.000000645 22 6 0.000000297 -0.000000858 -0.000000437 23 6 0.000001025 0.000000222 -0.000000263 24 6 0.000001496 0.000000678 0.000000005 25 6 0.000001086 0.000000319 -0.000000250 26 6 -0.000000043 0.000000332 0.000000264 27 6 0.000000447 0.000001529 0.000000479 28 6 0.000000506 0.000001887 0.000000700 29 6 0.000000111 0.000001140 0.000000488 30 6 -0.000000485 0.000000156 0.000000157 31 6 -0.000000502 -0.000000235 0.000000124 32 1 -0.000002831 0.000002912 0.000001984 33 1 -0.000002620 0.000000779 0.000001122 34 1 0.000000395 0.000000484 0.000000202 35 1 0.000000159 -0.000001717 -0.000000759 36 1 -0.000000068 -0.000003239 -0.000001428 37 1 -0.000000265 -0.000002353 -0.000000857 38 1 0.000000029 -0.000001282 -0.000000564 39 1 0.000001825 0.000001604 0.000000121 40 1 0.000001577 0.000000547 -0.000000168 41 1 0.000000883 0.000001998 0.000000555 42 1 0.000000118 0.000001541 0.000000580 43 1 -0.000000767 -0.000000438 0.000000017 44 1 -0.000001826 -0.000000877 0.000000150 45 1 -0.000001458 -0.000000638 0.000000159 46 1 0.000002283 -0.000000219 -0.000000703 47 1 0.000002292 -0.000001645 -0.000001320 48 1 0.000001914 -0.000000598 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001259 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 0.000000078 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= 6.32D-11 DEPred=-4.61D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.61914354D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481058D-03 Quartic linear search produced a step of -0.81172. Iteration 1 RMS(Cart)= 0.00005809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 -0.00000 0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 -0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 0.00000 1.89908 A38 1.89383 0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 -0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10948 -0.00000 -0.00000 0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 -0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 -0.00000 0.00000 2.09133 A59 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 -0.00000 0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 -0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 -0.00000 0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 0.00000 -0.00000 2.10035 A72 2.06799 -0.00000 -0.00000 0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 -0.00000 -0.00000 0.00000 0.00000 2.14143 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 0.00000 2.09757 A77 2.12324 -0.00000 -0.00000 0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 -0.00000 0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 -0.00000 0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 -0.00000 0.00000 2.08061 A81 2.07853 -0.00000 -0.00000 0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 -0.00000 0.00000 2.05546 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 -0.00000 0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11257 -0.00000 -0.00001 -0.00000 -0.00001 -3.11258 D5 1.23657 0.00000 -0.00001 -0.00001 -0.00002 1.23655 D6 -0.88327 0.00000 -0.00001 -0.00001 -0.00002 -0.88329 D7 -2.98144 -0.00000 -0.00001 -0.00001 -0.00002 -2.98146 D8 0.00623 -0.00000 -0.00000 0.00000 -0.00000 0.00622 D9 3.08469 -0.00000 0.00000 0.00000 0.00000 3.08470 D10 -0.00747 0.00000 0.00000 -0.00000 0.00000 -0.00747 D11 -3.14037 0.00000 0.00000 0.00000 0.00000 -3.14037 D12 -3.07918 0.00000 0.00000 -0.00000 -0.00000 -3.07918 D13 0.07110 -0.00000 -0.00000 -0.00000 -0.00000 0.07110 D14 -1.57217 0.00000 0.00000 0.00000 0.00001 -1.57217 D15 2.57283 0.00000 0.00000 0.00001 0.00001 2.57284 D16 0.52017 -0.00000 0.00000 0.00001 0.00001 0.52018 D17 1.49265 0.00000 0.00001 0.00001 0.00001 1.49266 D18 -0.64554 0.00000 0.00001 0.00001 0.00001 -0.64553 D19 -2.69819 0.00000 0.00001 0.00001 0.00001 -2.69818 D20 -0.00319 -0.00000 -0.00000 0.00000 0.00000 -0.00319 D21 3.13163 0.00000 0.00000 -0.00000 0.00000 3.13163 D22 -0.00109 0.00000 0.00000 -0.00000 0.00000 -0.00109 D23 -3.13579 0.00000 -0.00000 0.00000 0.00000 -3.13579 D24 0.00507 -0.00000 -0.00000 0.00000 -0.00000 0.00507 D25 3.13754 -0.00000 -0.00000 -0.00000 -0.00000 3.13754 D26 -0.00669 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12766 -0.00000 0.00000 0.00000 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0.00124 D83 0.00794 -0.00000 -0.00000 0.00000 -0.00000 0.00794 D84 -3.14150 0.00000 -0.00000 -0.00000 -0.00000 -3.14150 D85 0.00695 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 -0.00000 -0.00000 -0.00000 -3.11651 D88 0.01586 -0.00000 -0.00000 0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 -0.00000 0.00000 -0.00000 3.13872 D90 0.00095 -0.00000 -0.00000 0.00000 0.00000 0.00095 D91 0.00630 -0.00000 -0.00000 0.00000 -0.00000 0.00630 D92 -3.13146 0.00000 -0.00000 0.00000 -0.00000 -3.13146 D93 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14111 D94 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D95 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 -0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.744008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963076 7.947323 6.664796 2 9 0 -2.011672 10.803077 2.889779 3 9 0 2.350241 9.529770 -0.057544 4 8 0 1.107025 8.410666 4.441997 5 7 0 1.134243 11.170528 5.057575 6 7 0 2.182616 10.901203 5.861191 7 7 0 2.702081 12.555197 4.412917 8 7 0 -0.483036 7.355954 6.490643 9 7 0 3.712664 4.225193 12.039516 10 6 0 3.095550 11.755672 5.439668 11 6 0 1.462564 12.152698 4.199089 12 6 0 -0.086734 10.392885 5.137868 13 6 0 -0.045010 9.172782 4.182602 14 6 0 -1.330233 8.307885 4.366043 15 6 0 -1.303525 7.079304 3.446888 16 6 0 -1.463218 7.860766 5.798673 17 6 0 -2.194721 7.255859 8.035738 18 6 0 -0.875996 7.013145 7.769635 19 6 0 2.938084 4.698467 11.320612 20 6 0 0.107486 6.424511 8.696824 21 6 0 -0.142991 6.372130 10.074299 22 6 0 0.779602 5.803980 10.938435 23 6 0 1.975781 5.285915 10.427745 24 6 0 2.242428 5.340358 9.055411 25 6 0 1.310203 5.907598 8.199321 26 6 0 0.060976 9.664506 2.744027 27 6 0 1.175183 9.353308 1.965691 28 6 0 1.265675 9.842700 0.671711 29 6 0 0.286417 10.641209 0.103401 30 6 0 -0.830067 10.957717 0.870906 31 6 0 -0.920388 10.467526 2.162845 32 1 0 4.075900 11.808377 5.891468 33 1 0 0.775099 12.536831 3.457800 34 1 0 0.974039 7.975487 5.303715 35 1 0 -2.195513 8.928149 4.118704 36 1 0 -2.751243 7.051310 8.938278 37 1 0 -1.057093 6.792702 10.479318 38 1 0 0.584400 5.766559 12.004072 39 1 0 3.171439 4.937609 8.667995 40 1 0 1.505855 5.947265 7.134059 41 1 0 1.965551 8.736546 2.373460 42 1 0 0.399751 11.002896 -0.911419 43 1 0 -1.629386 11.578513 0.483768 44 1 0 -0.934953 11.038165 4.903604 45 1 0 -0.171366 10.052831 6.171526 46 1 0 -0.415566 6.478918 3.655483 47 1 0 -2.191365 6.465079 3.611111 48 1 0 -1.283063 7.385943 2.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828174 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660606 4.226025 4.800401 0.000000 5 N 5.455294 3.838117 5.507738 2.827811 0.000000 6 N 5.987431 5.141106 6.077857 3.061663 1.348118 7 N 7.641823 5.254459 5.409438 4.440967 2.188837 8 N 2.555512 5.213983 7.458665 2.799583 4.384091 9 N 9.343841 12.639394 13.279065 9.057032 10.180051 10 C 7.260262 5.787321 5.977412 4.017292 2.082093 11 C 6.584161 3.950454 5.078055 3.766725 1.345158 12 C 4.072545 2.987901 5.803113 2.416297 1.449815 13 C 4.022207 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978204 5.882772 2.440607 3.840129 15 C 3.723238 3.831231 5.624574 2.928057 5.027439 16 C 1.734138 4.173687 7.184937 2.957889 4.272067 17 C 1.716966 6.252773 9.556598 5.014986 5.939368 18 C 2.539539 6.282224 8.832141 4.118083 5.355386 19 C 8.188734 11.525854 12.375357 8.027985 9.185154 20 C 3.984525 7.575252 9.555706 4.800775 6.068199 21 C 4.696681 8.645380 10.901427 6.118904 7.058574 22 C 6.071701 9.877402 11.715800 7.007548 7.969324 23 C 6.755381 10.156761 11.317764 6.807935 8.010966 24 C 6.293534 9.271121 10.030391 5.656812 7.155533 25 C 4.977566 7.949328 9.076212 4.519305 6.131881 26 C 5.240805 2.369273 3.620454 2.355725 2.961843 27 C 6.417443 3.621024 2.346354 2.650530 3.586602 28 C 7.575741 4.072242 1.343883 4.036205 4.584344 29 C 7.801803 3.615427 2.349589 4.946932 5.053992 30 C 6.868869 2.344345 3.607687 4.795048 4.629471 31 C 5.549015 1.353487 4.062822 3.679077 3.618727 32 H 8.065541 6.861435 6.600052 4.739158 3.123391 33 H 6.732188 3.330862 4.886832 4.254886 2.134256 34 H 4.165838 4.768315 5.749158 0.974487 3.208511 35 H 2.834389 2.249314 6.202167 3.358433 4.122745 36 H 2.452842 7.155911 10.634505 6.078702 6.864752 37 H 4.417747 8.636865 11.407318 6.614413 7.304971 38 H 6.771128 10.732029 12.757842 8.028039 8.818108 39 H 7.120635 9.729139 9.894308 5.846622 7.485625 40 H 4.918514 7.346144 8.078767 3.670777 5.633148 41 H 6.582538 4.511701 2.585917 2.263208 3.717502 42 H 8.834261 4.505995 2.589134 5.989904 6.016350 43 H 7.291734 2.556625 4.508636 5.761144 5.359460 44 H 4.094921 2.295666 6.138464 3.359540 2.079135 45 H 3.531306 3.836595 6.740430 2.705967 2.048109 46 H 4.207373 4.672496 5.544723 2.582352 5.136047 47 H 3.481031 4.401232 6.593750 3.918554 5.940807 48 H 4.619201 3.528288 4.881609 3.307200 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480034 6.441587 0.000000 9 N 9.223982 11.339103 7.628601 0.000000 10 C 1.319563 1.359513 5.767872 10.032295 0.000000 11 C 2.201658 1.320655 5.660860 11.374559 2.088853 12 C 2.435474 3.602588 3.348134 10.005428 3.474940 13 C 3.281375 4.363518 2.969813 10.016479 4.256131 14 C 4.615287 5.856741 2.477467 10.048949 5.712045 15 C 5.708673 6.852992 3.164519 10.350910 6.722458 16 C 4.747660 6.427108 1.301697 8.885678 6.006791 17 C 6.097399 8.073815 2.308074 7.753217 7.414504 18 C 5.302288 7.401657 1.381215 6.860056 6.610104 19 C 8.297586 10.464232 6.488058 1.157923 9.187733 20 C 5.691023 7.916381 2.466482 5.385898 6.925233 21 C 6.608421 8.853022 3.731773 4.830890 7.807078 22 C 7.329975 9.584219 4.877062 3.508247 8.427496 23 C 7.240694 9.462987 5.082481 2.596093 8.245759 24 C 6.413237 8.591736 4.250743 3.508571 7.413344 25 C 5.582477 7.775909 2.869325 4.832122 6.708436 26 C 3.968311 4.256375 4.434242 11.372206 4.565971 27 C 4.311127 4.309574 5.216733 11.585263 4.639792 28 C 5.375120 4.839166 6.565201 12.913990 5.453560 29 C 6.067563 5.298181 7.223699 13.977671 6.132618 30 C 5.829443 5.251082 6.683904 13.809458 6.076248 31 C 4.847110 4.747997 5.348177 12.569030 5.340846 32 H 2.099620 2.152030 6.400545 9.769089 1.080735 33 H 3.229965 2.150778 6.133720 12.302782 3.150000 34 H 3.214226 4.975278 1.978810 8.181429 4.336944 35 H 5.108544 6.101514 3.321216 10.943657 6.142897 36 H 6.973744 8.972759 3.350893 7.706277 8.279872 37 H 6.978724 9.172729 4.068946 5.637101 8.202047 38 H 8.164181 10.401722 5.836394 3.487564 9.234000 39 H 6.664861 8.738056 4.893305 3.488211 7.544126 40 H 5.159428 7.245711 2.520729 5.647924 6.255851 41 H 4.110611 4.391350 4.985260 10.809133 4.449005 42 H 7.004084 6.004907 8.298796 14.987974 6.940483 43 H 6.626220 5.929058 7.431465 14.701841 6.849624 44 H 3.264196 3.971169 4.035046 10.905878 4.128818 45 H 2.521364 4.196575 2.733518 9.136759 3.756065 46 H 5.583216 6.871288 2.968481 9.613198 6.584480 47 H 6.623728 7.853550 3.464643 10.531508 7.699705 48 H 6.029652 6.830780 4.169508 11.308962 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547396 1.559966 0.000000 15 C 5.827210 3.914053 2.551036 1.534591 0.000000 16 C 5.435030 2.956856 2.518807 1.506662 2.483359 17 C 7.216277 4.762582 4.810667 3.914175 4.677921 18 C 6.680768 4.355659 4.268650 3.669758 4.344340 19 C 10.414356 8.933210 8.936976 8.922582 9.255007 20 C 7.407967 5.334030 5.287197 4.936578 5.475539 21 C 8.397075 6.366944 6.524212 6.143360 6.765316 22 C 9.283935 7.446823 7.594084 7.342839 7.879666 23 C 9.285055 7.636616 7.628443 7.536993 7.918487 24 C 8.402382 6.804422 6.607883 6.600023 6.859536 25 C 7.417975 5.607292 5.350894 5.237109 5.548882 26 C 3.205114 2.506558 1.523983 2.531170 3.006518 27 C 3.592665 3.568734 2.536958 3.623770 3.675464 28 C 4.221049 4.698753 3.806972 4.768908 4.683882 29 C 4.521348 5.054381 4.348103 5.121335 5.137508 30 C 4.214373 4.367900 3.843128 4.414494 4.679950 31 C 3.558729 3.090520 2.553833 3.112250 3.643571 32 H 3.132448 4.460835 5.181552 6.618658 7.568243 33 H 1.081515 2.856902 3.537618 4.810542 5.839982 34 H 4.348327 2.645101 1.931029 2.509858 3.072173 35 H 4.877060 2.762444 2.165316 1.092984 2.159909 36 H 8.138811 5.719164 5.868628 4.950110 5.679087 37 H 8.632468 6.514138 6.807182 6.304167 7.042580 38 H 10.122831 8.306507 8.554175 8.274276 8.860753 39 H 8.657302 7.268942 6.957082 7.080297 7.202229 40 H 6.864643 5.126856 4.638992 4.612791 4.771724 41 H 3.905894 3.820640 2.739645 3.875091 3.819104 42 H 5.344989 6.099398 5.431038 6.173130 6.106600 43 H 4.867592 5.044417 4.688193 5.085131 5.397143 44 H 2.736168 1.091211 2.188949 2.810631 4.234435 45 H 3.312051 1.091443 2.178594 2.765425 4.188949 46 H 6.001222 4.198182 2.769850 2.164863 1.091992 47 H 6.785715 4.710426 3.502156 2.169655 1.092017 48 H 5.788070 4.239793 2.812082 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401042 22 C 5.973087 4.402295 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539910 4.939349 3.765103 2.455015 2.421146 25 C 4.155700 3.758865 2.487234 3.722156 1.400442 26 C 3.861025 6.236342 5.758851 10.319744 6.777575 27 C 4.886777 7.252656 6.585549 10.596693 7.417949 28 C 6.136828 8.537856 7.935594 11.944002 8.799309 29 C 6.574816 8.974331 8.560677 12.968167 9.573895 30 C 5.854475 8.179295 7.946963 12.750432 9.092522 31 C 4.506563 6.813927 6.585652 11.490628 7.752120 32 H 6.802505 8.040149 7.144440 9.017818 7.252884 33 H 5.688175 7.593814 7.199246 11.311156 8.077965 34 H 2.489652 4.245334 3.229472 7.127368 3.830095 35 H 2.120816 4.259074 4.328702 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818105 2.734921 2.724660 4.588576 2.160809 38 H 6.861882 5.068451 4.649429 2.673530 3.405619 39 H 6.185297 5.879600 4.636445 2.673578 3.405806 40 H 3.776259 4.027370 2.685753 4.597608 2.150682 41 H 4.924991 7.180648 6.337445 9.864250 6.984471 42 H 7.639959 10.041075 9.638793 13.993267 10.647317 43 H 6.488256 8.719931 8.630993 13.624757 9.850621 44 H 3.343064 5.069824 4.941497 9.816831 6.063085 45 H 2.571585 3.923303 3.505730 8.053010 4.429400 46 H 2.756872 4.791208 4.174163 8.554015 5.068694 47 H 2.695100 4.494738 4.395895 9.427013 5.581294 48 H 3.437675 5.711747 5.399207 10.229409 6.521052 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386972 0.000000 26 C 8.038298 9.086717 9.048650 7.955537 6.740562 27 C 8.739252 9.657347 9.422897 8.216258 7.123854 28 C 10.121158 11.043240 10.791141 9.566167 8.494229 29 C 10.854871 11.876026 11.752668 10.586004 9.433936 30 C 10.305441 11.423974 11.461906 10.391394 9.153695 31 C 8.942467 10.082143 10.175728 9.154164 7.887175 32 H 8.052818 8.508245 8.217713 7.430169 6.913353 33 H 9.089801 10.064353 10.129044 9.234474 8.167930 34 H 5.155286 6.041798 5.873071 4.756883 3.574032 35 H 6.798176 8.069727 8.394615 7.545770 6.169702 36 H 2.924859 4.245389 5.261168 5.279945 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327024 9.130456 8.762332 7.500615 6.509462 42 H 11.934176 12.945735 12.796264 11.610232 10.478386 43 H 11.013359 12.183945 12.307587 11.286212 10.016498 44 H 7.009648 8.170409 8.489811 7.732933 6.498092 45 H 5.364699 6.456044 6.741596 6.029145 4.846644 46 H 6.425488 7.411165 7.280476 6.125396 4.893992 47 H 6.780654 7.934317 8.076016 7.110831 5.798573 48 H 7.825735 8.926588 8.916023 7.805451 6.523614 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533731 5.463812 6.245568 7.015995 7.070939 33 H 3.044617 3.538541 3.906571 3.883837 3.429604 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742937 4.022166 4.969707 5.021674 4.065929 36 H 7.287395 8.326643 9.605395 10.008487 9.166975 37 H 8.326588 9.166329 10.530284 11.147900 10.474754 38 H 10.060637 10.676277 12.062399 12.863786 12.365121 39 H 8.192188 8.270689 9.572482 10.686752 10.632419 40 H 5.931100 6.198588 7.549439 8.541094 8.353936 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990332 4.917400 4.969031 4.034864 45 H 3.457243 4.471194 5.688339 6.113747 5.417498 46 H 3.347509 3.694319 4.800468 5.516768 5.290115 47 H 4.007644 4.731059 5.656812 5.990283 5.435591 48 H 2.667869 3.178208 3.938815 4.281179 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972138 4.165173 0.000000 34 H 4.434431 4.965686 4.924717 0.000000 35 H 2.796607 7.125239 4.720585 3.515378 0.000000 36 H 7.805707 8.861298 8.518313 5.286008 5.201890 37 H 9.093225 8.517803 9.254926 5.684306 6.805406 38 H 11.009688 9.276748 10.904665 7.065831 8.938826 39 H 9.467840 7.465561 9.520333 5.037424 8.088549 40 H 7.143695 6.519340 7.580980 2.783284 5.628336 41 H 3.371838 5.125046 4.127364 3.185703 4.516309 42 H 3.388287 7.774454 4.645849 6.937067 6.028441 43 H 2.134542 7.864245 3.942688 6.556791 4.534059 44 H 2.799571 5.165051 2.694555 3.631024 2.580164 45 H 4.099089 4.604307 3.798732 2.525947 3.094537 46 H 4.288567 7.319565 6.176979 2.624384 3.062927 47 H 4.442121 8.545728 6.759407 3.894358 2.514832 48 H 3.111803 7.776612 5.647063 3.725733 2.483811 36 37 38 39 40 36 H 0.000000 37 H 2.304740 0.000000 38 H 4.709160 2.464213 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866783 10.172369 7.450319 5.536670 42 H 11.070697 12.230985 13.937834 11.671980 9.566221 43 H 9.655717 11.096960 13.091870 11.581498 9.261051 44 H 5.955881 7.009098 8.973010 8.261348 6.070398 45 H 4.829059 5.474488 7.277493 6.600923 4.538194 46 H 5.804390 6.861104 8.438384 6.353543 4.009365 47 H 5.388491 6.968944 8.867615 7.527610 5.133102 48 H 6.710692 8.105498 9.918299 8.070983 5.680785 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484641 5.966336 4.506569 0.000000 45 H 4.552398 7.169163 6.066640 1.778082 0.000000 46 H 3.522809 6.479793 6.126908 4.755450 4.377552 47 H 4.896049 6.910785 6.020241 4.915508 4.848514 48 H 3.518275 5.183745 4.622187 4.442337 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938083200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-59077.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000026 -0.000026 0.000029 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000032 -0.000002790 -0.000001192 2 9 -0.000000996 -0.000001289 -0.000000266 3 9 0.000001036 0.000002897 0.000000923 4 8 0.000000428 0.000001049 0.000000174 5 7 -0.000002091 0.000000739 0.000000786 6 7 -0.000001977 0.000001385 0.000001292 7 7 -0.000003022 0.000002093 0.000001697 8 7 0.000000580 -0.000001027 -0.000000415 9 7 0.000001312 0.000001254 0.000000187 10 6 -0.000002640 0.000002288 0.000001669 11 6 -0.000002381 0.000001355 0.000001131 12 6 -0.000001547 -0.000000224 0.000000270 13 6 0.000000049 -0.000000134 0.000000035 14 6 0.000000429 -0.000001144 -0.000000640 15 6 0.000001941 -0.000000837 -0.000000915 16 6 0.000000436 -0.000001478 -0.000000759 17 6 0.000000252 -0.000002803 -0.000001240 18 6 0.000000512 -0.000001444 -0.000000734 19 6 0.000001254 0.000000649 0.000000096 20 6 0.000000610 -0.000000943 -0.000000610 21 6 0.000000251 -0.000001333 -0.000000697 22 6 0.000000228 -0.000000856 -0.000000400 23 6 0.000000894 0.000000261 -0.000000235 24 6 0.000001449 0.000000716 -0.000000256 25 6 0.000001064 0.000000069 -0.000000277 26 6 -0.000000039 0.000000388 0.000000254 27 6 0.000000513 0.000001536 0.000000466 28 6 0.000000554 0.000001892 0.000000556 29 6 0.000000075 0.000001159 0.000000534 30 6 -0.000000444 0.000000128 0.000000153 31 6 -0.000000468 -0.000000254 -0.000000051 32 1 -0.000002832 0.000002920 0.000002013 33 1 -0.000002611 0.000000762 0.000001111 34 1 0.000000410 0.000000452 0.000000128 35 1 0.000000094 -0.000001799 -0.000000766 36 1 -0.000000018 -0.000003294 -0.000001398 37 1 -0.000000249 -0.000002282 -0.000000855 38 1 0.000000050 -0.000001278 -0.000000536 39 1 0.000001849 0.000001552 0.000000134 40 1 0.000001554 0.000000556 -0.000000158 41 1 0.000000879 0.000002017 0.000000590 42 1 0.000000121 0.000001520 0.000000590 43 1 -0.000000790 -0.000000462 0.000000030 44 1 -0.000001840 -0.000000911 0.000000211 45 1 -0.000001451 -0.000000619 0.000000176 46 1 0.000002297 -0.000000197 -0.000000724 47 1 0.000002319 -0.000001635 -0.000001298 48 1 0.000001924 -0.000000603 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000052 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= -4.96D-11 DEPred=-4.74D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.61950828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50894 0.49106 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 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 -0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 -0.00000 0.00000 1.86869 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 -0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.792916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947351 6.664804 2 9 0 -2.011674 10.803073 2.889775 3 9 0 2.350248 9.529775 -0.057538 4 8 0 1.107031 8.410678 4.442005 5 7 0 1.134230 11.170542 5.057575 6 7 0 2.182605 10.901226 5.861191 7 7 0 2.702060 12.555216 4.412909 8 7 0 -0.483034 7.355944 6.490640 9 7 0 3.712656 4.225168 12.039512 10 6 0 3.095534 11.755697 5.439663 11 6 0 1.462545 12.152710 4.199084 12 6 0 -0.086742 10.392889 5.137869 13 6 0 -0.045008 9.172786 4.182604 14 6 0 -1.330226 8.307880 4.366042 15 6 0 -1.303503 7.079296 3.446893 16 6 0 -1.463213 7.860767 5.798674 17 6 0 -2.194713 7.255879 8.035744 18 6 0 -0.875992 7.013146 7.769635 19 6 0 2.938076 4.698444 11.320608 20 6 0 0.107486 6.424504 8.696823 21 6 0 -0.142977 6.372154 10.074302 22 6 0 0.779614 5.803997 10.938437 23 6 0 1.975775 5.285897 10.427742 24 6 0 2.242407 5.340309 9.055404 25 6 0 1.310185 5.907554 8.199315 26 6 0 0.060978 9.664508 2.744028 27 6 0 1.175188 9.353312 1.965695 28 6 0 1.265680 9.842703 0.671714 29 6 0 0.286420 10.641207 0.103401 30 6 0 -0.830066 10.957713 0.870904 31 6 0 -0.920387 10.467524 2.162844 32 1 0 4.075884 11.808409 5.891462 33 1 0 0.775077 12.536835 3.457794 34 1 0 0.974039 7.975488 5.303716 35 1 0 -2.195510 8.928136 4.118696 36 1 0 -2.751233 7.051341 8.938288 37 1 0 -1.057063 6.792755 10.479324 38 1 0 0.584424 5.766600 12.004077 39 1 0 3.171404 4.937533 8.667984 40 1 0 1.505825 5.947199 7.134050 41 1 0 1.965557 8.736554 2.373466 42 1 0 0.399755 11.002894 -0.911419 43 1 0 -1.629386 11.578506 0.483764 44 1 0 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6.252766 9.556595 5.014982 5.939355 18 C 2.539539 6.282225 8.832140 4.118083 5.355390 19 C 8.188734 11.525861 12.375359 8.027988 9.185178 20 C 3.984525 7.575256 9.555706 4.800777 6.068212 21 C 4.696681 8.645374 10.901418 6.118895 7.058564 22 C 6.071701 9.877399 11.715792 7.007541 7.969322 23 C 6.755381 10.156767 11.317766 6.807938 8.010989 24 C 6.293534 9.271136 10.030402 5.656827 7.155579 25 C 4.977565 7.949344 9.076224 4.519323 6.131927 26 C 5.240797 2.369274 3.620454 2.355725 2.961841 27 C 6.417437 3.621024 2.346354 2.650531 3.586603 28 C 7.575736 4.072242 1.343883 4.036205 4.584343 29 C 7.801796 3.615427 2.349590 4.946933 5.053989 30 C 6.868861 2.344345 3.607688 4.795048 4.629467 31 C 5.549005 1.353488 4.062822 3.679078 3.618722 32 H 8.065521 6.861427 6.600045 4.739155 3.123391 33 H 6.732160 3.330849 4.886833 4.254883 2.134255 34 H 4.165830 4.768315 5.749157 0.974487 3.208522 35 H 2.834387 2.249318 6.202163 3.358433 4.122747 36 H 2.452842 7.155903 10.634502 6.078698 6.864734 37 H 4.417748 8.636850 11.407301 6.614394 7.304940 38 H 6.771128 10.732021 12.757828 8.028026 8.818093 39 H 7.120635 9.729160 9.894327 5.846647 7.485688 40 H 4.918513 7.346167 8.078789 3.670814 5.633217 41 H 6.582533 4.511701 2.585917 2.263209 3.717505 42 H 8.834255 4.505995 2.589134 5.989905 6.016347 43 H 7.291725 2.556625 4.508636 5.761144 5.359455 44 H 4.094889 2.295666 6.138471 3.359539 2.079135 45 H 3.531281 3.836597 6.740430 2.705962 2.048109 46 H 4.207393 4.672501 5.544715 2.582345 5.136042 47 H 3.481056 4.401245 6.593747 3.918549 5.940806 48 H 4.619213 3.528299 4.881606 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480052 6.441601 0.000000 9 N 9.224015 11.339139 7.628601 0.000000 10 C 1.319563 1.359513 5.767888 10.032334 0.000000 11 C 2.201658 1.320655 5.660872 11.374587 2.088853 12 C 2.435475 3.602588 3.348145 10.005442 3.474939 13 C 3.281375 4.363514 2.969817 10.016485 4.256129 14 C 4.615289 5.856738 2.477466 10.048947 5.712045 15 C 5.708672 6.852986 3.164506 10.350893 6.722454 16 C 4.747661 6.427106 1.301697 8.885677 6.006791 17 C 6.097389 8.073803 2.308074 7.753217 7.414494 18 C 5.302296 7.401662 1.381215 6.860055 6.610112 19 C 8.297619 10.464267 6.488058 1.157923 9.187771 20 C 5.691042 7.916398 2.466482 5.385898 6.925254 21 C 6.608413 8.853014 3.731770 4.830890 7.807071 22 C 7.329976 9.584220 4.877060 3.508247 8.427499 23 C 7.240724 9.463018 5.082480 2.596094 8.245793 24 C 6.413296 8.591794 4.250744 3.508571 7.413408 25 C 5.582535 7.775962 2.869327 4.832122 6.708497 26 C 3.968309 4.256367 4.434244 11.372211 4.565966 27 C 4.311127 4.309568 5.216734 11.585266 4.639788 28 C 5.375118 4.839158 6.565202 12.913993 5.453553 29 C 6.067559 5.298169 7.223700 13.977675 6.132609 30 C 5.829438 5.251069 6.683907 13.809464 6.076238 31 C 4.847105 4.747986 5.348180 12.569036 5.340838 32 H 2.099620 2.152030 6.400562 9.769135 1.080735 33 H 3.229964 2.150778 6.133729 12.302807 3.150000 34 H 3.214242 4.975289 1.978810 8.181434 4.336958 35 H 5.108548 6.101513 3.321217 10.943659 6.142899 36 H 6.973729 8.972742 3.350893 7.706277 8.279857 37 H 6.978691 9.172696 4.068942 5.637101 8.202015 38 H 8.164166 10.401708 5.836391 3.487564 9.233986 39 H 6.664941 8.738137 4.893308 3.488211 7.544215 40 H 5.159514 7.245790 2.520734 5.647925 6.255939 41 H 4.110614 4.391349 4.985260 10.809135 4.449004 42 H 7.004080 6.004896 8.298797 14.987978 6.940473 43 H 6.626214 5.929044 7.431468 14.701847 6.849613 44 H 3.264195 3.971171 4.035053 10.905890 4.128819 45 H 2.521363 4.196576 2.733529 9.136771 3.756065 46 H 5.583211 6.871278 2.968468 9.613178 6.584471 47 H 6.623726 7.853545 3.464624 10.531480 7.699701 48 H 6.029653 6.830776 4.169499 11.308947 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956852 2.518805 1.506662 2.483360 17 C 7.216263 4.762568 4.810661 3.914174 4.677926 18 C 6.680771 4.355659 4.268650 3.669757 4.344335 19 C 10.414383 8.933224 8.936981 8.922580 9.254990 20 C 7.407980 5.334037 5.287200 4.936576 5.475528 21 C 8.397065 6.366933 6.524204 6.143356 6.765310 22 C 9.283934 7.446818 7.594079 7.342836 7.879657 23 C 9.285080 7.636629 7.628448 7.536991 7.918472 24 C 8.402430 6.804453 6.607899 6.600023 6.859515 25 C 7.418020 5.607324 5.350912 5.237110 5.548861 26 C 3.205108 2.506559 1.523983 2.531169 3.006518 27 C 3.592662 3.568736 2.536957 3.623768 3.675460 28 C 4.221045 4.698754 3.806972 4.768906 4.683881 29 C 4.521341 5.054382 4.348103 5.121334 5.137510 30 C 4.214364 4.367900 3.843128 4.414495 4.679955 31 C 3.558720 3.090520 2.553833 3.112252 3.643577 32 H 3.132448 4.460835 5.181550 6.618658 7.568238 33 H 1.081515 2.856902 3.537614 4.810537 5.839978 34 H 4.348337 2.645107 1.931030 2.509852 3.072157 35 H 4.877059 2.762448 2.165317 1.092984 2.159909 36 H 8.138792 5.719146 5.868621 4.950109 5.679095 37 H 8.632436 6.514110 6.807165 6.304161 7.042580 38 H 10.122816 8.306493 8.554165 8.274272 8.860747 39 H 8.657369 7.268985 6.957105 7.080298 7.202203 40 H 6.864711 5.126906 4.639022 4.612794 4.771697 41 H 3.905896 3.820642 2.739645 3.875088 3.819097 42 H 5.344982 6.099399 5.431038 6.173129 6.106602 43 H 4.867582 5.044417 4.688194 5.085133 5.397150 44 H 2.736170 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188948 46 H 6.001214 4.198179 2.769846 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024287 2.501933 3.721219 1.401042 22 C 5.973085 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539912 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487233 3.722156 1.400442 26 C 3.861023 6.236337 5.758851 10.319749 6.777577 27 C 4.886776 7.252652 6.585548 10.596696 7.417950 28 C 6.136826 8.537852 7.935593 11.944005 8.799310 29 C 6.574815 8.974327 8.560676 12.968171 9.573897 30 C 5.854474 8.179290 7.946962 12.750438 9.092524 31 C 4.506562 6.813922 6.585652 11.490634 7.752123 32 H 6.802505 8.040141 7.144449 9.017862 7.252907 33 H 5.688169 7.593798 7.199246 11.311179 8.077975 34 H 2.489647 4.245328 3.229470 7.127373 3.830096 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734925 2.724660 4.588577 2.160809 38 H 6.861879 5.068453 4.649429 2.673531 3.405619 39 H 6.185299 5.879598 4.636445 2.673579 3.405806 40 H 3.776263 4.027367 2.685753 4.597609 2.150682 41 H 4.924989 7.180644 6.337443 9.864253 6.984472 42 H 7.639957 10.041071 9.638792 13.993271 10.647318 43 H 6.488256 8.719926 8.630993 13.624763 9.850624 44 H 3.343057 5.069804 4.941493 9.816843 6.063088 45 H 2.571582 3.923287 3.505730 8.053023 4.429408 46 H 2.756875 4.791217 4.174159 8.553996 5.068683 47 H 2.695099 4.494744 4.395884 9.426985 5.581275 48 H 3.437675 5.711750 5.399202 10.229395 6.521043 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038290 9.086711 9.048654 7.955551 6.740577 27 C 8.739243 9.657340 9.422900 8.216272 7.123868 28 C 10.121150 11.043233 10.791144 9.566179 8.494242 29 C 10.854863 11.876020 11.752671 10.586017 9.433949 30 C 10.305434 11.423970 11.461910 10.391408 9.153709 31 C 8.942460 10.082139 10.175734 9.154178 7.887190 32 H 8.052813 8.508250 8.217753 7.430241 6.913419 33 H 9.089790 10.064350 10.129065 9.234515 8.167969 34 H 5.155278 6.041792 5.873075 4.756898 3.574050 35 H 6.798175 8.069727 8.394617 7.545774 6.169706 36 H 2.924864 4.245392 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130448 8.762334 7.500628 6.509476 42 H 11.934168 12.945729 12.796267 11.610244 10.478399 43 H 11.013353 12.183942 12.307592 11.286226 10.016512 44 H 7.009634 8.170401 8.489820 7.732959 6.498118 45 H 5.364686 6.456037 6.741608 6.029175 4.846676 46 H 6.425483 7.411155 7.280458 6.125371 4.893968 47 H 6.780646 7.934303 8.075990 7.110795 5.798536 48 H 7.825729 8.926580 8.916009 7.805434 6.523598 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533725 5.463806 6.245559 7.015985 7.070928 33 H 3.044611 3.538540 3.906569 3.883830 3.429593 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021671 4.065928 36 H 7.287388 8.326638 9.605391 10.008481 9.166968 37 H 8.326571 9.166312 10.530267 11.147884 10.474738 38 H 10.060626 10.676264 12.062387 12.863774 12.365111 39 H 8.192209 8.270711 9.572502 10.686773 10.632440 40 H 5.931126 6.198614 7.549463 8.541117 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471193 5.688340 6.113747 5.417499 46 H 3.347507 3.694312 4.800463 5.516767 5.290117 47 H 4.007646 4.731057 5.656812 5.990288 5.435600 48 H 2.667873 3.178208 3.938816 4.281183 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434431 4.965700 4.924724 0.000000 35 H 2.796607 7.125241 4.720581 3.515375 0.000000 36 H 7.805699 8.861285 8.518293 5.286002 5.201889 37 H 9.093209 8.517770 9.254894 5.684290 6.805403 38 H 11.009678 9.276735 10.904650 7.065821 8.938824 39 H 9.467862 7.465661 9.520391 5.037448 8.088554 40 H 7.143720 6.519433 7.581039 2.783320 5.628342 41 H 3.371838 5.125044 4.127366 3.185702 4.516306 42 H 3.388287 7.774443 4.645843 6.937066 6.028439 43 H 2.134542 7.864233 3.942676 6.556791 4.534059 44 H 2.799575 5.165052 2.694557 3.631029 2.580168 45 H 4.099090 4.604307 3.798732 2.525950 3.094545 46 H 4.288569 7.319555 6.176971 2.624364 3.062927 47 H 4.442130 8.545723 6.759404 3.894340 2.514834 48 H 3.111811 7.776609 5.647061 3.725721 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866765 10.172356 7.450341 5.536697 42 H 11.070691 12.230969 13.937823 11.672000 9.566243 43 H 9.655710 11.096945 13.091861 11.581519 9.261073 44 H 5.955856 7.009067 8.972993 8.261386 6.070441 45 H 4.829039 5.474457 7.277476 6.600964 4.538245 46 H 5.804403 6.861105 8.438378 6.353512 4.009331 47 H 5.388502 6.968947 8.867607 7.527565 5.133053 48 H 6.710698 8.105497 9.918293 8.070962 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522798 6.479791 6.126912 4.755448 4.377547 47 H 4.896042 6.910790 6.020253 4.915511 4.848513 48 H 3.518270 5.183749 4.622196 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938434440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000007 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1360 255. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000082 -0.000002977 -0.000001257 2 9 -0.000000945 -0.000001352 -0.000000270 3 9 0.000001100 0.000002899 0.000000861 4 8 0.000000477 0.000000740 0.000000271 5 7 -0.000001968 0.000000922 0.000001008 6 7 -0.000002076 0.000001241 0.000000976 7 7 -0.000002854 0.000002256 0.000001794 8 7 0.000000549 -0.000000746 -0.000000529 9 7 0.000001262 0.000001234 0.000000132 10 6 -0.000002679 0.000002330 0.000001724 11 6 -0.000002572 0.000000981 0.000001166 12 6 -0.000001451 -0.000000268 0.000000338 13 6 -0.000000165 0.000000158 -0.000000042 14 6 0.000000559 -0.000001046 -0.000000608 15 6 0.000001790 -0.000000848 -0.000000839 16 6 0.000000437 -0.000001765 -0.000000843 17 6 0.000000121 -0.000002618 -0.000001102 18 6 0.000000413 -0.000001604 -0.000000713 19 6 0.000001173 0.000000773 0.000000033 20 6 0.000000665 -0.000000909 -0.000000586 21 6 0.000000167 -0.000001481 -0.000000644 22 6 0.000000372 -0.000000882 -0.000000469 23 6 0.000000959 0.000000188 -0.000000223 24 6 0.000001367 0.000000724 -0.000000044 25 6 0.000001201 0.000000220 -0.000000282 26 6 -0.000000005 0.000000428 0.000000093 27 6 0.000000496 0.000001486 0.000000470 28 6 0.000000458 0.000001847 0.000000724 29 6 0.000000122 0.000001204 0.000000386 30 6 -0.000000421 0.000000111 0.000000184 31 6 -0.000000494 -0.000000307 0.000000117 32 1 -0.000002817 0.000002963 0.000002016 33 1 -0.000002587 0.000000845 0.000001029 34 1 0.000000569 0.000000588 0.000000082 35 1 0.000000138 -0.000001737 -0.000000762 36 1 0.000000042 -0.000003309 -0.000001376 37 1 -0.000000276 -0.000002307 -0.000000876 38 1 0.000000042 -0.000001328 -0.000000550 39 1 0.000001851 0.000001577 0.000000133 40 1 0.000001534 0.000000567 -0.000000199 41 1 0.000000855 0.000002051 0.000000593 42 1 0.000000125 0.000001520 0.000000596 43 1 -0.000000827 -0.000000446 0.000000043 44 1 -0.000001857 -0.000000924 0.000000145 45 1 -0.000001478 -0.000000542 0.000000168 46 1 0.000002287 -0.000000201 -0.000000723 47 1 0.000002299 -0.000001641 -0.000001340 48 1 0.000001961 -0.000000614 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000038 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 8.64D-12 DEPred=-2.79D-11 R=-3.09D-01 Trust test=-3.09D-01 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.65996682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481056D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.519762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963077 7.947318 6.664794 2 9 0 -2.011669 10.803084 2.889785 3 9 0 2.350237 9.529769 -0.057546 4 8 0 1.107026 8.410665 4.441996 5 7 0 1.134245 11.170527 5.057574 6 7 0 2.182623 10.901200 5.861184 7 7 0 2.702080 12.555197 4.412910 8 7 0 -0.483036 7.355951 6.490643 9 7 0 3.712665 4.225205 12.039524 10 6 0 3.095554 11.755670 5.439658 11 6 0 1.462562 12.152697 4.199087 12 6 0 -0.086731 10.392883 5.137871 13 6 0 -0.045009 9.172781 4.182602 14 6 0 -1.330232 8.307885 4.366042 15 6 0 -1.303523 7.079305 3.446887 16 6 0 -1.463218 7.860763 5.798672 17 6 0 -2.194724 7.255850 8.035735 18 6 0 -0.875998 7.013139 7.769633 19 6 0 2.938083 4.698475 11.320618 20 6 0 0.107484 6.424507 8.696823 21 6 0 -0.142994 6.372130 10.074298 22 6 0 0.779600 5.803982 10.938437 23 6 0 1.975780 5.285918 10.427748 24 6 0 2.242427 5.340358 9.055414 25 6 0 1.310202 5.907594 8.199323 26 6 0 0.060976 9.664508 2.744028 27 6 0 1.175182 9.353308 1.965691 28 6 0 1.265673 9.842701 0.671711 29 6 0 0.286416 10.641214 0.103403 30 6 0 -0.830066 10.957724 0.870911 31 6 0 -0.920386 10.467531 2.162849 32 1 0 4.075906 11.808375 5.891453 33 1 0 0.775094 12.536830 3.457801 34 1 0 0.974039 7.975482 5.303713 35 1 0 -2.195513 8.928148 4.118704 36 1 0 -2.751247 7.051300 8.938273 37 1 0 -1.057096 6.792702 10.479316 38 1 0 0.584397 5.766564 12.004074 39 1 0 3.171439 4.937610 8.668000 40 1 0 1.505854 5.947259 7.134060 41 1 0 1.965549 8.736543 2.373457 42 1 0 0.399750 11.002903 -0.911416 43 1 0 -1.629384 11.578522 0.483775 44 1 0 -0.934952 11.038162 4.903613 45 1 0 -0.171357 10.052826 6.171529 46 1 0 -0.415561 6.478922 3.655476 47 1 0 -2.191361 6.465076 3.611112 48 1 0 -1.283067 7.385946 2.398716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828174 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660607 4.226025 4.800401 0.000000 5 N 5.455298 3.838111 5.507737 2.827812 0.000000 6 N 5.987440 5.141101 6.077851 3.061661 1.348118 7 N 7.641828 5.254449 5.409435 4.440968 2.188837 8 N 2.555512 5.213983 7.458666 2.799584 4.384094 9 N 9.343842 12.639391 13.279070 9.057033 10.180048 10 C 7.260269 5.787313 5.977406 4.017292 2.082093 11 C 6.584163 3.950444 5.078055 3.766725 1.345158 12 C 4.072547 2.987899 5.803115 2.416296 1.449815 13 C 4.022207 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723237 3.831235 5.624570 2.928056 5.027438 16 C 1.734138 4.173688 7.184936 2.957890 4.272070 17 C 1.716966 6.252773 9.556598 5.014988 5.939375 18 C 2.539539 6.282225 8.832143 4.118085 5.355391 19 C 8.188735 11.525851 12.375362 8.027986 9.185152 20 C 3.984525 7.575251 9.555709 4.800777 6.068202 21 C 4.696681 8.645376 10.901429 6.118905 7.058575 22 C 6.071700 9.877398 11.715802 7.007549 7.969324 23 C 6.755382 10.156759 11.317768 6.807936 8.010966 24 C 6.293535 9.271121 10.030395 5.656814 7.155534 25 C 4.977566 7.949329 9.076217 4.519308 6.131885 26 C 5.240805 2.369273 3.620454 2.355725 2.961840 27 C 6.417442 3.621024 2.346354 2.650530 3.586601 28 C 7.575740 4.072242 1.343883 4.036205 4.584342 29 C 7.801802 3.615427 2.349590 4.946932 5.053988 30 C 6.868869 2.344345 3.607688 4.795048 4.629466 31 C 5.549014 1.353487 4.062822 3.679077 3.618721 32 H 8.065550 6.861428 6.600043 4.739157 3.123391 33 H 6.732187 3.330850 4.886835 4.254887 2.134255 34 H 4.165839 4.768315 5.749158 0.974487 3.208515 35 H 2.834388 2.249316 6.202165 3.358433 4.122746 36 H 2.452841 7.155911 10.634505 6.078705 6.864759 37 H 4.417747 8.636860 11.407318 6.614413 7.304973 38 H 6.771128 10.732024 12.757843 8.028040 8.818107 39 H 7.120636 9.729139 9.894314 5.846624 7.485626 40 H 4.918515 7.346147 8.078772 3.670782 5.633154 41 H 6.582537 4.511700 2.585917 2.263209 3.717503 42 H 8.834260 4.505995 2.589134 5.989905 6.016346 43 H 7.291733 2.556625 4.508636 5.761144 5.359454 44 H 4.094919 2.295666 6.138469 3.359540 2.079135 45 H 3.531313 3.836597 6.740430 2.705964 2.048109 46 H 4.207377 4.672496 5.544713 2.582347 5.136043 47 H 3.481028 4.401240 6.593747 3.918550 5.940806 48 H 4.619198 3.528291 4.881608 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480039 6.441591 0.000000 9 N 9.223981 11.339104 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032296 0.000000 11 C 2.201658 1.320655 5.660862 11.374557 2.088853 12 C 2.435474 3.602588 3.348134 10.005422 3.474939 13 C 3.281374 4.363517 2.969813 10.016479 4.256130 14 C 4.615288 5.856740 2.477467 10.048950 5.712045 15 C 5.708671 6.852989 3.164519 10.350915 6.722456 16 C 4.747665 6.427111 1.301697 8.885678 6.006796 17 C 6.097410 8.073824 2.308074 7.753218 7.414515 18 C 5.302297 7.401664 1.381215 6.860056 6.610114 19 C 8.297587 10.464235 6.488058 1.157923 9.187736 20 C 5.691031 7.916388 2.466482 5.385899 6.925243 21 C 6.608427 8.853027 3.731772 4.830890 7.807086 22 C 7.329980 9.584223 4.877062 3.508247 8.427503 23 C 7.240697 9.462992 5.082481 2.596094 8.245765 24 C 6.413241 8.591742 4.250744 3.508572 7.413350 25 C 5.582483 7.775916 2.869326 4.832122 6.708445 26 C 3.968306 4.256369 4.434242 11.372207 4.565966 27 C 4.311122 4.309570 5.216734 11.585265 4.639787 28 C 5.375113 4.839160 6.565202 12.913992 5.453552 29 C 6.067555 5.298171 7.223699 13.977672 6.132608 30 C 5.829435 5.251070 6.683905 13.809458 6.076237 31 C 4.847103 4.747987 5.348177 12.569029 5.340838 32 H 2.099620 2.152030 6.400552 9.769093 1.080735 33 H 3.229964 2.150778 6.133720 12.302780 3.150000 34 H 3.214230 4.975284 1.978810 8.181430 4.336950 35 H 5.108546 6.101513 3.321216 10.943657 6.142898 36 H 6.973757 8.972769 3.350893 7.706278 8.279885 37 H 6.978731 9.172734 4.068945 5.637101 8.202056 38 H 8.164185 10.401726 5.836393 3.487564 9.234006 39 H 6.664862 8.738062 4.893306 3.488212 7.544130 40 H 5.159435 7.245720 2.520731 5.647925 6.255860 41 H 4.110608 4.391351 4.985261 10.809137 4.449003 42 H 7.004076 6.004897 8.298797 14.987976 6.940472 43 H 6.626212 5.929045 7.431466 14.701840 6.849613 44 H 3.264196 3.971169 4.035043 10.905868 4.128818 45 H 2.521364 4.196575 2.733516 9.136748 3.756065 46 H 5.583211 6.871282 2.968485 9.613207 6.584475 47 H 6.623726 7.853548 3.464639 10.531508 7.699703 48 H 6.029652 6.830778 4.169510 11.308970 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956857 2.518807 1.506662 2.483359 17 C 7.216282 4.762585 4.810668 3.914175 4.677920 18 C 6.680773 4.355660 4.268652 3.669758 4.344340 19 C 10.414356 8.933204 8.936975 8.922582 9.255010 20 C 7.407971 5.334029 5.287197 4.936578 5.475540 21 C 8.397076 6.366941 6.524212 6.143360 6.765317 22 C 9.283936 7.446818 7.594083 7.342839 7.879668 23 C 9.285056 7.636611 7.628443 7.536994 7.918490 24 C 8.402385 6.804420 6.607884 6.600024 6.859539 25 C 7.417980 5.607292 5.350896 5.237111 5.548884 26 C 3.205110 2.506558 1.523983 2.531169 3.006517 27 C 3.592663 3.568735 2.536958 3.623769 3.675460 28 C 4.221045 4.698753 3.806972 4.768907 4.683880 29 C 4.521341 5.054382 4.348103 5.121335 5.137507 30 C 4.214364 4.367900 3.843128 4.414494 4.679952 31 C 3.558721 3.090519 2.553833 3.112251 3.643573 32 H 3.132447 4.460835 5.181551 6.618659 7.568241 33 H 1.081515 2.856902 3.537616 4.810539 5.839979 34 H 4.348331 2.645102 1.931029 2.509857 3.072169 35 H 4.877058 2.762446 2.165316 1.092984 2.159909 36 H 8.138817 5.719167 5.868630 4.950109 5.679086 37 H 8.632469 6.514134 6.807180 6.304165 7.042580 38 H 10.122831 8.306502 8.554174 8.274276 8.860755 39 H 8.657305 7.268939 6.957083 7.080299 7.202233 40 H 6.864649 5.126858 4.638995 4.612794 4.771727 41 H 3.905897 3.820642 2.739645 3.875089 3.819099 42 H 5.344982 6.099399 5.431038 6.173129 6.106600 43 H 4.867582 5.044416 4.688193 5.085132 5.397145 44 H 2.736169 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178594 2.765428 4.188950 46 H 6.001216 4.198180 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092018 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758865 2.487234 3.722157 1.400442 26 C 3.861025 6.236343 5.758852 10.319744 6.777576 27 C 4.886777 7.252657 6.585550 10.596695 7.417951 28 C 6.136827 8.537856 7.935595 11.944004 8.799311 29 C 6.574816 8.974331 8.560678 12.968168 9.573897 30 C 5.854475 8.179295 7.946963 12.750432 9.092522 31 C 4.506563 6.813928 6.585652 11.490628 7.752121 32 H 6.802510 8.040163 7.144452 9.017824 7.252896 33 H 5.688174 7.593816 7.199247 11.311155 8.077967 34 H 2.489652 4.245336 3.229474 7.127369 3.830097 35 H 2.120816 4.259074 4.328703 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673579 3.405806 40 H 3.776261 4.027370 2.685754 4.597609 2.150682 41 H 4.924990 7.180648 6.337446 9.864254 6.984474 42 H 7.639958 10.041075 9.638794 13.993269 10.647318 43 H 6.488257 8.719931 8.630993 13.624756 9.850622 44 H 3.343062 5.069822 4.941494 9.816822 6.063079 45 H 2.571588 3.923308 3.505731 8.053000 4.429397 46 H 2.756875 4.791211 4.174168 8.554023 5.068700 47 H 2.695098 4.494732 4.395890 9.427012 5.581289 48 H 3.437675 5.711744 5.399207 10.229416 6.521055 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086716 9.048650 7.955539 6.740564 27 C 8.739252 9.657348 9.422899 8.216262 7.123857 28 C 10.121159 11.043241 10.791144 9.566171 8.494233 29 C 10.854871 11.876026 11.752669 10.586007 9.433939 30 C 10.305440 11.423973 11.461906 10.391396 9.153698 31 C 8.942465 10.082142 10.175728 9.154165 7.887177 32 H 8.052830 8.508255 8.217721 7.430178 6.913364 33 H 9.089799 10.064352 10.129044 9.234476 8.167934 34 H 5.155288 6.041799 5.873072 4.756885 3.574035 35 H 6.798174 8.069726 8.394615 7.545771 6.169703 36 H 2.924861 4.245390 5.261168 5.279946 4.283629 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327026 9.130459 8.762336 7.500619 6.509466 42 H 11.934175 12.945735 12.796266 11.610236 10.478390 43 H 11.013357 12.183944 12.307586 11.286214 10.016500 44 H 7.009640 8.170400 8.489802 7.732928 6.498088 45 H 5.364694 6.456037 6.741588 6.029138 4.846639 46 H 6.425494 7.411172 7.280483 6.125403 4.893998 47 H 6.780650 7.934314 8.076014 7.110829 5.798569 48 H 7.825737 8.926592 8.916028 7.805458 6.523619 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533725 5.463805 6.245558 7.015984 7.070928 33 H 3.044614 3.538542 3.906571 3.883832 3.429595 34 H 3.199762 3.616801 5.002699 5.884060 5.638998 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287395 8.326644 9.605395 10.008486 9.166975 37 H 8.326586 9.166329 10.530284 11.147898 10.474751 38 H 10.060635 10.676277 12.062399 12.863785 12.365119 39 H 8.192190 8.270694 9.572486 10.686757 10.632422 40 H 5.931104 6.198593 7.549445 8.541100 8.353941 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917404 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347504 3.694311 4.800460 5.516762 5.290112 47 H 4.007645 4.731057 5.656811 5.990286 5.435597 48 H 2.667871 3.178209 3.938816 4.281180 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972129 4.165174 0.000000 34 H 4.434431 4.965691 4.924720 0.000000 35 H 2.796608 7.125240 4.720581 3.515378 0.000000 36 H 7.805707 8.861314 8.518315 5.286010 5.201889 37 H 9.093222 8.517815 9.254923 5.684308 6.805404 38 H 11.009685 9.276758 10.904662 7.065832 8.938824 39 H 9.467842 7.465567 9.520335 5.037426 8.088551 40 H 7.143699 6.519349 7.580986 2.783287 5.628339 41 H 3.371838 5.125042 4.127368 3.185703 4.516307 42 H 3.388287 7.774441 4.645845 6.937067 6.028440 43 H 2.134542 7.864233 3.942677 6.556791 4.534059 44 H 2.799574 5.165051 2.694556 3.631024 2.580166 45 H 4.099089 4.604307 3.798732 2.525944 3.094543 46 H 4.288565 7.319559 6.176973 2.624379 3.062927 47 H 4.442126 8.545726 6.759405 3.894352 2.514834 48 H 3.111806 7.776611 5.647061 3.725733 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304742 0.000000 38 H 4.709161 2.464213 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866784 10.172371 7.450325 5.536675 42 H 11.070696 12.230984 13.937834 11.671985 9.566226 43 H 9.655717 11.096956 13.091867 11.581501 9.261055 44 H 5.955878 7.009089 8.973000 8.261343 6.070398 45 H 4.829065 5.474484 7.277485 6.600916 4.538192 46 H 5.804394 6.861109 8.438391 6.353550 4.009370 47 H 5.388485 6.968940 8.867612 7.527608 5.133098 48 H 6.710689 8.105498 9.918302 8.070991 5.680791 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479787 6.126907 4.755448 4.377550 47 H 4.896044 6.910787 6.020249 4.915510 4.848515 48 H 3.518274 5.183746 4.622189 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938331008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000011 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2958 2758. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000127 -0.000002927 -0.000001285 2 9 -0.000001044 -0.000001300 -0.000000245 3 9 0.000001019 0.000002921 0.000000941 4 8 0.000000433 0.000000897 0.000000262 5 7 -0.000002121 0.000000627 0.000000606 6 7 -0.000001899 0.000001543 0.000001619 7 7 -0.000003121 0.000001962 0.000001686 8 7 0.000000564 -0.000001068 -0.000000661 9 7 0.000001333 0.000001184 0.000000190 10 6 -0.000002588 0.000002258 0.000001526 11 6 -0.000002354 0.000001611 0.000001213 12 6 -0.000001518 -0.000000457 0.000000218 13 6 -0.000000095 -0.000000085 0.000000106 14 6 0.000000538 -0.000001167 -0.000000551 15 6 0.000001875 -0.000000883 -0.000000915 16 6 0.000000393 -0.000001333 -0.000000753 17 6 0.000000196 -0.000002618 -0.000001126 18 6 0.000000467 -0.000001482 -0.000000690 19 6 0.000000911 0.000000927 -0.000000205 20 6 0.000000610 -0.000000926 -0.000000588 21 6 0.000000242 -0.000001420 -0.000000607 22 6 0.000000512 -0.000000931 -0.000000499 23 6 0.000001014 0.000000149 -0.000000106 24 6 0.000001324 0.000000690 -0.000000012 25 6 0.000001268 0.000000079 -0.000000251 26 6 -0.000000044 0.000000370 0.000000209 27 6 0.000000532 0.000001486 0.000000472 28 6 0.000000557 0.000001892 0.000000540 29 6 0.000000047 0.000001194 0.000000518 30 6 -0.000000422 0.000000088 0.000000152 31 6 -0.000000425 -0.000000256 -0.000000078 32 1 -0.000002851 0.000002929 0.000002028 33 1 -0.000002569 0.000000774 0.000001123 34 1 0.000000458 0.000000575 0.000000049 35 1 0.000000129 -0.000001767 -0.000000754 36 1 0.000000021 -0.000003316 -0.000001353 37 1 -0.000000289 -0.000002225 -0.000000853 38 1 0.000000042 -0.000001251 -0.000000574 39 1 0.000001799 0.000001538 0.000000117 40 1 0.000001516 0.000000537 -0.000000210 41 1 0.000000880 0.000002041 0.000000614 42 1 0.000000129 0.000001510 0.000000602 43 1 -0.000000810 -0.000000473 0.000000045 44 1 -0.000001844 -0.000000881 0.000000159 45 1 -0.000001477 -0.000000576 0.000000193 46 1 0.000002255 -0.000000187 -0.000000731 47 1 0.000002318 -0.000001622 -0.000001329 48 1 0.000001961 -0.000000631 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000095 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= -2.96D-11 DEPred=-9.52D-12 R= 3.10D+00 Trust test= 3.10D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.10305307D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22719 0.77281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 0.00000 -0.00000 0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 0.00000 -0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A67 2.12955 0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 -0.00000 0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 0.00000 2.06798 A73 2.07377 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0.00000 -0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 -0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 -0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.988527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947345 6.664803 2 9 0 -2.011674 10.803072 2.889775 3 9 0 2.350247 9.529775 -0.057539 4 8 0 1.107031 8.410677 4.442003 5 7 0 1.134233 11.170540 5.057573 6 7 0 2.182607 10.901223 5.861190 7 7 0 2.702064 12.555214 4.412909 8 7 0 -0.483034 7.355947 6.490642 9 7 0 3.712655 4.225167 12.039512 10 6 0 3.095536 11.755695 5.439664 11 6 0 1.462550 12.152707 4.199082 12 6 0 -0.086740 10.392889 5.137868 13 6 0 -0.045009 9.172786 4.182603 14 6 0 -1.330227 8.307882 4.366043 15 6 0 -1.303507 7.079298 3.446893 16 6 0 -1.463213 7.860767 5.798674 17 6 0 -2.194715 7.255876 8.035744 18 6 0 -0.875993 7.013147 7.769636 19 6 0 2.938076 4.698445 11.320609 20 6 0 0.107486 6.424506 8.696824 21 6 0 -0.142979 6.372149 10.074302 22 6 0 0.779611 5.803991 10.938438 23 6 0 1.975776 5.285898 10.427743 24 6 0 2.242411 5.340318 9.055406 25 6 0 1.310189 5.907564 8.199317 26 6 0 0.060978 9.664508 2.744028 27 6 0 1.175188 9.353312 1.965694 28 6 0 1.265679 9.842703 0.671713 29 6 0 0.286419 10.641207 0.103400 30 6 0 -0.830067 10.957712 0.870903 31 6 0 -0.920388 10.467523 2.162843 32 1 0 4.075886 11.808407 5.891465 33 1 0 0.775083 12.536832 3.457791 34 1 0 0.974042 7.975490 5.303717 35 1 0 -2.195511 8.928139 4.118698 36 1 0 -2.751235 7.051336 8.938287 37 1 0 -1.057069 6.792744 10.479324 38 1 0 0.584418 5.766588 12.004077 39 1 0 3.171411 4.937547 8.667987 40 1 0 1.505832 5.947214 7.134052 41 1 0 1.965557 8.736554 2.373465 42 1 0 0.399753 11.002893 -0.911419 43 1 0 -1.629388 11.578505 0.483764 44 1 0 -0.934964 11.038164 4.903605 45 1 0 -0.171368 10.052835 6.171526 46 1 0 -0.415542 6.478921 3.655489 47 1 0 -2.191342 6.465065 3.611117 48 1 0 -1.283048 7.385934 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828163 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660601 4.226025 4.800401 0.000000 5 N 5.455276 3.838113 5.507738 2.827811 0.000000 6 N 5.987415 5.141103 6.077856 3.061663 1.348118 7 N 7.641805 5.254452 5.409433 4.440965 2.188837 8 N 2.555512 5.213986 7.458666 2.799586 4.384103 9 N 9.343841 12.639401 13.279069 9.057037 10.180076 10 C 7.260245 5.787316 5.977409 4.017292 2.082093 11 C 6.584142 3.950447 5.078051 3.766722 1.345158 12 C 4.072526 2.987900 5.803114 2.416296 1.449815 13 C 4.022199 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723250 3.831236 5.624571 2.928055 5.027438 16 C 1.734138 4.173687 7.184936 2.957890 4.272067 17 C 1.716966 6.252767 9.556596 5.014984 5.939359 18 C 2.539539 6.282225 8.832141 4.118084 5.355391 19 C 8.188734 11.525861 12.375361 8.027989 9.185178 20 C 3.984525 7.575255 9.555708 4.800777 6.068212 21 C 4.696681 8.645376 10.901422 6.118898 7.058569 22 C 6.071701 9.877401 11.715796 7.007544 7.969327 23 C 6.755381 10.156767 11.317767 6.807939 8.010988 24 C 6.293534 9.271134 10.030401 5.656826 7.155572 25 C 4.977565 7.949340 9.076223 4.519321 6.131920 26 C 5.240799 2.369273 3.620454 2.355725 2.961841 27 C 6.417438 3.621024 2.346354 2.650531 3.586601 28 C 7.575737 4.072242 1.343883 4.036205 4.584342 29 C 7.801798 3.615427 2.349590 4.946933 5.053989 30 C 6.868862 2.344345 3.607688 4.795048 4.629468 31 C 5.549007 1.353487 4.062822 3.679077 3.618723 32 H 8.065525 6.861430 6.600049 4.739158 3.123391 33 H 6.732167 3.330853 4.886827 4.254882 2.134255 34 H 4.165833 4.768316 5.749158 0.974487 3.208519 35 H 2.834387 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155904 10.634504 6.078699 6.864739 37 H 4.417748 8.636854 11.407306 6.614399 7.304949 38 H 6.771129 10.732025 12.757833 8.028031 8.818101 39 H 7.120635 9.729156 9.894325 5.846643 7.485678 40 H 4.918513 7.346162 8.078786 3.670807 5.633204 41 H 6.582535 4.511701 2.585917 2.263209 3.717503 42 H 8.834256 4.505995 2.589134 5.989905 6.016347 43 H 7.291726 2.556625 4.508636 5.761144 5.359456 44 H 4.094897 2.295666 6.138469 3.359539 2.079135 45 H 3.531287 3.836597 6.740430 2.705964 2.048109 46 H 4.207389 4.672498 5.544716 2.582346 5.136043 47 H 3.481050 4.401240 6.593748 3.918550 5.940806 48 H 4.619211 3.528294 4.881608 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480049 6.441599 0.000000 9 N 9.224014 11.339138 7.628601 0.000000 10 C 1.319563 1.359513 5.767886 10.032332 0.000000 11 C 2.201658 1.320655 5.660870 11.374586 2.088853 12 C 2.435474 3.602588 3.348144 10.005443 3.474940 13 C 3.281375 4.363516 2.969817 10.016486 4.256130 14 C 4.615289 5.856740 2.477466 10.048948 5.712046 15 C 5.708672 6.852988 3.164510 10.350897 6.722456 16 C 4.747662 6.427108 1.301697 8.885678 6.006792 17 C 6.097392 8.073807 2.308074 7.753217 7.414497 18 C 5.302295 7.401663 1.381215 6.860055 6.610112 19 C 8.297617 10.464265 6.488058 1.157923 9.187769 20 C 5.691040 7.916396 2.466482 5.385898 6.925252 21 C 6.608417 8.853018 3.731771 4.830890 7.807075 22 C 7.329980 9.584224 4.877061 3.508247 8.427502 23 C 7.240722 9.463016 5.082480 2.596094 8.245791 24 C 6.413287 8.591785 4.250744 3.508571 7.413398 25 C 5.582525 7.775954 2.869326 4.832122 6.708487 26 C 3.968309 4.256370 4.434244 11.372212 4.565968 27 C 4.311127 4.309569 5.216735 11.585268 4.639790 28 C 5.375118 4.839160 6.565203 12.913994 5.453556 29 C 6.067560 5.298173 7.223701 13.977676 6.132612 30 C 5.829439 5.251073 6.683907 13.809465 6.076242 31 C 4.847107 4.747990 5.348180 12.569037 5.340841 32 H 2.099620 2.152030 6.400560 9.769133 1.080735 33 H 3.229964 2.150778 6.133728 12.302807 3.150000 34 H 3.214238 4.975286 1.978812 8.181434 4.336954 35 H 5.108548 6.101514 3.321217 10.943659 6.142899 36 H 6.973733 8.972746 3.350893 7.706277 8.279860 37 H 6.978701 9.172706 4.068943 5.637101 8.202024 38 H 8.164174 10.401715 5.836392 3.487564 9.233993 39 H 6.664928 8.738124 4.893307 3.488211 7.544201 40 H 5.159497 7.245775 2.520733 5.647925 6.255923 41 H 4.110613 4.391348 4.985261 10.809137 4.449005 42 H 7.004081 6.004899 8.298798 14.987979 6.940477 43 H 6.626216 5.929049 7.431468 14.701848 6.849617 44 H 3.264195 3.971170 4.035053 10.905891 4.128818 45 H 2.521363 4.196575 2.733528 9.136773 3.756064 46 H 5.583212 6.871280 2.968472 9.613182 6.584474 47 H 6.623727 7.853547 3.464628 10.531484 7.699703 48 H 6.029653 6.830778 4.169502 11.308951 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956854 2.518806 1.506662 2.483360 17 C 7.216267 4.762572 4.810663 3.914175 4.677926 18 C 6.680772 4.355661 4.268651 3.669757 4.344336 19 C 10.414382 8.933224 8.936982 8.922580 9.254993 20 C 7.407980 5.334037 5.287200 4.936577 5.475531 21 C 8.397070 6.366938 6.524207 6.143358 6.765312 22 C 9.283938 7.446822 7.594081 7.342837 7.879660 23 C 9.285078 7.636629 7.628449 7.536992 7.918475 24 C 8.402423 6.804449 6.607897 6.600023 6.859519 25 C 7.418013 5.607319 5.350909 5.237110 5.548865 26 C 3.205109 2.506558 1.523983 2.531170 3.006518 27 C 3.592660 3.568735 2.536958 3.623769 3.675462 28 C 4.221043 4.698753 3.806972 4.768907 4.683881 29 C 4.521341 5.054382 4.348103 5.121335 5.137509 30 C 4.214365 4.367900 3.843128 4.414494 4.679953 31 C 3.558722 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181552 6.618659 7.568241 33 H 1.081515 2.856902 3.537614 4.810538 5.839977 34 H 4.348333 2.645106 1.931030 2.509855 3.072163 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138797 5.719151 5.868623 4.950110 5.679094 37 H 8.632446 6.514118 6.807170 6.304163 7.042580 38 H 10.122824 8.306499 8.554169 8.274273 8.860749 39 H 8.657358 7.268978 6.957102 7.080298 7.202208 40 H 6.864698 5.126897 4.639016 4.612793 4.771703 41 H 3.905893 3.820641 2.739645 3.875090 3.819100 42 H 5.344982 6.099399 5.431038 6.173129 6.106601 43 H 4.867584 5.044416 4.688193 5.085132 5.397147 44 H 2.736170 1.091211 2.188949 2.810631 4.234437 45 H 3.312051 1.091443 2.178594 2.765428 4.188949 46 H 6.001214 4.198179 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236339 5.758852 10.319749 6.777578 27 C 4.886777 7.252654 6.585549 10.596698 7.417951 28 C 6.136827 8.537854 7.935594 11.944006 8.799311 29 C 6.574816 8.974328 8.560677 12.968172 9.573897 30 C 5.854474 8.179291 7.946963 12.750438 9.092524 31 C 4.506562 6.813923 6.585652 11.490634 7.752123 32 H 6.802507 8.040143 7.144449 9.017859 7.252905 33 H 5.688171 7.593803 7.199247 11.311179 8.077975 34 H 2.489650 4.245331 3.229472 7.127373 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776261 4.027367 2.685753 4.597609 2.150682 41 H 4.924990 7.180646 6.337445 9.864254 6.984473 42 H 7.639958 10.041073 9.638793 13.993273 10.647319 43 H 6.488256 8.719927 8.630993 13.624763 9.850624 44 H 3.343060 5.069810 4.941495 9.816844 6.063089 45 H 2.571585 3.923292 3.505732 8.053024 4.429408 46 H 2.756874 4.791216 4.174162 8.554000 5.068687 47 H 2.695099 4.494743 4.395887 9.426990 5.581278 48 H 3.437675 5.711750 5.399204 10.229398 6.521046 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038293 9.086714 9.048655 7.955549 6.740575 27 C 8.739246 9.657343 9.422901 8.216270 7.123866 28 C 10.121153 11.043237 10.791145 9.566178 8.494241 29 C 10.854866 11.876023 11.752672 10.586016 9.433947 30 C 10.305437 11.423972 11.461911 10.391406 9.153707 31 C 8.942462 10.082141 10.175734 9.154176 7.887187 32 H 8.052817 8.508253 8.217749 7.430231 6.913409 33 H 9.089796 10.064355 10.129064 9.234509 8.167963 34 H 5.155281 6.041795 5.873075 4.756896 3.574048 35 H 6.798175 8.069727 8.394617 7.545773 6.169705 36 H 2.924863 4.245391 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327019 9.130452 8.762336 7.500627 6.509474 42 H 11.934171 12.945732 12.796268 11.610243 10.478397 43 H 11.013355 12.183944 12.307592 11.286224 10.016509 44 H 7.009640 8.170406 8.489821 7.732956 6.498114 45 H 5.364692 6.456042 6.741609 6.029171 4.846672 46 H 6.425485 7.411158 7.280462 6.125377 4.893974 47 H 6.780647 7.934305 8.075994 7.110801 5.798543 48 H 7.825731 8.926582 8.916013 7.805438 6.523602 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463810 6.245563 7.015989 7.070933 33 H 3.044610 3.538536 3.906565 3.883828 3.429594 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065929 36 H 7.287390 8.326640 9.605392 10.008483 9.166970 37 H 8.326576 9.166317 10.530272 11.147888 10.474743 38 H 10.060630 10.676269 12.062391 12.863779 12.365115 39 H 8.192206 8.270708 9.572499 10.686770 10.632437 40 H 5.931121 6.198610 7.549459 8.541113 8.353954 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347506 3.694314 4.800463 5.516766 5.290115 47 H 4.007646 4.731058 5.656812 5.990287 5.435597 48 H 2.667872 3.178209 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972129 4.165174 0.000000 34 H 4.434431 4.965696 4.924720 0.000000 35 H 2.796607 7.125241 4.720582 3.515376 0.000000 36 H 7.805701 8.861288 8.518299 5.286005 5.201889 37 H 9.093213 8.517779 9.254905 5.684295 6.805404 38 H 11.009682 9.276742 10.904658 7.065824 8.938825 39 H 9.467858 7.465646 9.520381 5.037444 8.088553 40 H 7.143715 6.519417 7.581027 2.783313 5.628340 41 H 3.371838 5.125046 4.127361 3.185702 4.516307 42 H 3.388287 7.774447 4.645841 6.937067 6.028440 43 H 2.134542 7.864238 3.942678 6.556791 4.534058 44 H 2.799574 5.165051 2.694558 3.631028 2.580167 45 H 4.099090 4.604306 3.798733 2.525950 3.094543 46 H 4.288567 7.319559 6.176970 2.624370 3.062927 47 H 4.442127 8.545726 6.759404 3.894346 2.514834 48 H 3.111808 7.776612 5.647060 3.725726 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866771 10.172361 7.450338 5.536693 42 H 11.070693 12.230974 13.937827 11.671998 9.566239 43 H 9.655711 11.096949 13.091865 11.581515 9.261068 44 H 5.955862 7.009076 8.973000 8.261380 6.070433 45 H 4.829045 5.474466 7.277484 6.600959 4.538236 46 H 5.804402 6.861106 8.438380 6.353519 4.009339 47 H 5.388500 6.968946 8.867608 7.527573 5.133063 48 H 6.710697 8.105498 9.918295 8.070966 5.680769 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522801 6.479790 6.126909 4.755448 4.377549 47 H 4.896045 6.910789 6.020249 4.915510 4.848514 48 H 3.518273 5.183748 4.622192 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936644583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000011 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2910 2775. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1360 255. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000012 -0.000002984 -0.000001218 2 9 -0.000000976 -0.000001311 -0.000000269 3 9 0.000001023 0.000002908 0.000000919 4 8 0.000000428 0.000000906 0.000000203 5 7 -0.000001952 0.000000645 0.000000861 6 7 -0.000002171 0.000001496 0.000001154 7 7 -0.000002878 0.000002157 0.000001674 8 7 0.000000624 -0.000000927 -0.000000554 9 7 0.000001288 0.000001255 0.000000156 10 6 -0.000002608 0.000002216 0.000001679 11 6 -0.000002606 0.000001248 0.000001325 12 6 -0.000001364 -0.000000210 0.000000272 13 6 -0.000000081 -0.000000106 0.000000040 14 6 0.000000539 -0.000001105 -0.000000625 15 6 0.000001862 -0.000000878 -0.000000912 16 6 0.000000503 -0.000001472 -0.000000698 17 6 0.000000171 -0.000002672 -0.000001188 18 6 0.000000445 -0.000001473 -0.000000761 19 6 0.000001088 0.000000781 -0.000000047 20 6 0.000000613 -0.000000931 -0.000000570 21 6 0.000000200 -0.000001482 -0.000000627 22 6 0.000000377 -0.000000906 -0.000000503 23 6 0.000001005 0.000000182 -0.000000185 24 6 0.000001389 0.000000733 -0.000000031 25 6 0.000001228 0.000000176 -0.000000271 26 6 -0.000000004 0.000000373 0.000000166 27 6 0.000000491 0.000001485 0.000000484 28 6 0.000000563 0.000001859 0.000000605 29 6 0.000000094 0.000001182 0.000000480 30 6 -0.000000452 0.000000113 0.000000180 31 6 -0.000000503 -0.000000245 0.000000021 32 1 -0.000002806 0.000002941 0.000002011 33 1 -0.000002597 0.000000831 0.000001073 34 1 0.000000451 0.000000555 0.000000102 35 1 0.000000122 -0.000001733 -0.000000761 36 1 0.000000007 -0.000003312 -0.000001398 37 1 -0.000000288 -0.000002304 -0.000000867 38 1 0.000000028 -0.000001301 -0.000000555 39 1 0.000001833 0.000001589 0.000000127 40 1 0.000001542 0.000000571 -0.000000199 41 1 0.000000866 0.000002033 0.000000593 42 1 0.000000129 0.000001523 0.000000588 43 1 -0.000000802 -0.000000450 0.000000038 44 1 -0.000001874 -0.000000904 0.000000153 45 1 -0.000001486 -0.000000605 0.000000176 46 1 0.000002279 -0.000000197 -0.000000716 47 1 0.000002297 -0.000001636 -0.000001321 48 1 0.000001953 -0.000000613 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000029 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 3.32D-11 DEPred=-3.99D-11 R=-8.32D-01 Trust test=-8.32D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.30632451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77013 0.22987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.647498D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947338 6.664800 2 9 0 -2.011672 10.803077 2.889778 3 9 0 2.350244 9.529772 -0.057542 4 8 0 1.107029 8.410673 4.442001 5 7 0 1.134236 11.170535 5.057575 6 7 0 2.182611 10.901215 5.861190 7 7 0 2.702069 12.555208 4.412913 8 7 0 -0.483035 7.355947 6.490641 9 7 0 3.712660 4.225183 12.039516 10 6 0 3.095541 11.755685 5.439664 11 6 0 1.462553 12.152705 4.199087 12 6 0 -0.086738 10.392886 5.137870 13 6 0 -0.045009 9.172784 4.182602 14 6 0 -1.330229 8.307882 4.366042 15 6 0 -1.303511 7.079299 3.446890 16 6 0 -1.463215 7.860766 5.798673 17 6 0 -2.194717 7.255869 8.035741 18 6 0 -0.875994 7.013144 7.769634 19 6 0 2.938079 4.698457 11.320611 20 6 0 0.107486 6.424506 8.696823 21 6 0 -0.142983 6.372145 10.074300 22 6 0 0.779609 5.803992 10.938437 23 6 0 1.975778 5.285906 10.427744 24 6 0 2.242415 5.340329 9.055407 25 6 0 1.310192 5.907571 8.199318 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175186 9.353310 1.965693 28 6 0 1.265677 9.842702 0.671713 29 6 0 0.286418 10.641210 0.103402 30 6 0 -0.830066 10.957717 0.870906 31 6 0 -0.920387 10.467526 2.162845 32 1 0 4.075892 11.808394 5.891463 33 1 0 0.775085 12.536834 3.457799 34 1 0 0.974039 7.975486 5.303715 35 1 0 -2.195512 8.928141 4.118698 36 1 0 -2.751238 7.051327 8.938282 37 1 0 -1.057075 6.792735 10.479321 38 1 0 0.584414 5.766586 12.004075 39 1 0 3.171418 4.937564 8.667989 40 1 0 1.505837 5.947223 7.134053 41 1 0 1.965554 8.736549 2.373462 42 1 0 0.399753 11.002897 -0.911418 43 1 0 -1.629386 11.578512 0.483767 44 1 0 -0.934961 11.038163 4.903608 45 1 0 -0.171366 10.052830 6.171527 46 1 0 -0.415547 6.478921 3.655485 47 1 0 -2.191346 6.465067 3.611115 48 1 0 -1.283053 7.385937 2.398718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828166 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660602 4.226025 4.800401 0.000000 5 N 5.455280 3.838112 5.507740 2.827811 0.000000 6 N 5.987420 5.141102 6.077857 3.061662 1.348118 7 N 7.641809 5.254451 5.409436 4.440965 2.188837 8 N 2.555512 5.213985 7.458665 2.799585 4.384100 9 N 9.343841 12.639397 13.279068 9.057034 10.180063 10 C 7.260250 5.787314 5.977410 4.017291 2.082093 11 C 6.584146 3.950446 5.078057 3.766724 1.345158 12 C 4.072530 2.987899 5.803115 2.416296 1.449815 13 C 4.022201 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978207 5.882770 2.440607 3.840129 15 C 3.723247 3.831238 5.624570 2.928055 5.027438 16 C 1.734138 4.173687 7.184935 2.957889 4.272066 17 C 1.716966 6.252769 9.556596 5.014984 5.939361 18 C 2.539539 6.282224 8.832141 4.118083 5.355389 19 C 8.188734 11.525856 12.375360 8.027987 9.185166 20 C 3.984525 7.575254 9.555707 4.800776 6.068206 21 C 4.696681 8.645375 10.901422 6.118898 7.058567 22 C 6.071701 9.877399 11.715796 7.007544 7.969321 23 C 6.755381 10.156764 11.317766 6.807937 8.010978 24 C 6.293534 9.271130 10.030399 5.656822 7.155559 25 C 4.977566 7.949338 9.076221 4.519317 6.131909 26 C 5.240800 2.369273 3.620454 2.355725 2.961842 27 C 6.417439 3.621024 2.346354 2.650531 3.586603 28 C 7.575737 4.072242 1.343883 4.036205 4.584344 29 C 7.801799 3.615427 2.349590 4.946933 5.053990 30 C 6.868864 2.344345 3.607688 4.795048 4.629468 31 C 5.549008 1.353488 4.062822 3.679078 3.618723 32 H 8.065530 6.861429 6.600048 4.739156 3.123391 33 H 6.732171 3.330852 4.886836 4.254885 2.134255 34 H 4.165833 4.768315 5.749158 0.974487 3.208518 35 H 2.834387 2.249317 6.202164 3.358433 4.122747 36 H 2.452841 7.155906 10.634503 6.078700 6.864742 37 H 4.417747 8.636854 11.407308 6.614401 7.304951 38 H 6.771128 10.732022 12.757834 8.028031 8.818097 39 H 7.120635 9.729151 9.894322 5.846637 7.485662 40 H 4.918514 7.346159 8.078782 3.670801 5.633191 41 H 6.582535 4.511701 2.585917 2.263209 3.717505 42 H 8.834257 4.505995 2.589134 5.989905 6.016348 43 H 7.291728 2.556625 4.508636 5.761144 5.359456 44 H 4.094901 2.295665 6.138470 3.359539 2.079135 45 H 3.531292 3.836596 6.740430 2.705963 2.048109 46 H 4.207386 4.672499 5.544714 2.582346 5.136043 47 H 3.481045 4.401243 6.593747 3.918550 5.940806 48 H 4.619208 3.528296 4.881607 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480045 6.441596 0.000000 9 N 9.223999 11.339122 7.628601 0.000000 10 C 1.319563 1.359513 5.767882 10.032315 0.000000 11 C 2.201658 1.320655 5.660867 11.374573 2.088853 12 C 2.435474 3.602588 3.348140 10.005434 3.474940 13 C 3.281375 4.363516 2.969816 10.016482 4.256130 14 C 4.615289 5.856740 2.477466 10.048948 5.712045 15 C 5.708672 6.852988 3.164512 10.350902 6.722455 16 C 4.747661 6.427107 1.301697 8.885677 6.006792 17 C 6.097394 8.073809 2.308074 7.753217 7.414499 18 C 5.302293 7.401661 1.381215 6.860055 6.610110 19 C 8.297603 10.464250 6.488058 1.157923 9.187753 20 C 5.691034 7.916391 2.466482 5.385898 6.925246 21 C 6.608415 8.853016 3.731771 4.830890 7.807073 22 C 7.329974 9.584218 4.877061 3.508247 8.427496 23 C 7.240710 9.463004 5.082481 2.596093 8.245778 24 C 6.413271 8.591770 4.250744 3.508571 7.413381 25 C 5.582512 7.775941 2.869326 4.832122 6.708473 26 C 3.968309 4.256370 4.434243 11.372209 4.565968 27 C 4.311127 4.309571 5.216734 11.585265 4.639790 28 C 5.375118 4.839162 6.565202 12.913992 5.453556 29 C 6.067560 5.298173 7.223700 13.977673 6.132612 30 C 5.829439 5.251073 6.683906 13.809461 6.076241 31 C 4.847106 4.747989 5.348179 12.569033 5.340840 32 H 2.099620 2.152030 6.400556 9.769113 1.080735 33 H 3.229964 2.150778 6.133726 12.302794 3.150000 34 H 3.214236 4.975286 1.978810 8.181432 4.336953 35 H 5.108547 6.101514 3.321217 10.943658 6.142898 36 H 6.973736 8.972750 3.350893 7.706278 8.279864 37 H 6.978704 9.172708 4.068943 5.637101 8.202027 38 H 8.164170 10.401711 5.836392 3.487564 9.233989 39 H 6.664908 8.738104 4.893307 3.488211 7.544178 40 H 5.159480 7.245760 2.520733 5.647924 6.255905 41 H 4.110613 4.391351 4.985260 10.809135 4.449006 42 H 7.004081 6.004900 8.298797 14.987977 6.940476 43 H 6.626215 5.929048 7.431467 14.701844 6.849616 44 H 3.264196 3.971170 4.035050 10.905882 4.128819 45 H 2.521363 4.196575 2.733524 9.136762 3.756065 46 H 5.583211 6.871280 2.968475 9.613189 6.584473 47 H 6.623726 7.853547 3.464630 10.531491 7.699702 48 H 6.029653 6.830779 4.169503 11.308956 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956854 2.518806 1.506662 2.483360 17 C 7.216269 4.762574 4.810663 3.914175 4.677924 18 C 6.680770 4.355659 4.268650 3.669757 4.344337 19 C 10.414370 8.933216 8.936979 8.922581 9.254998 20 C 7.407975 5.334033 5.287199 4.936577 5.475533 21 C 8.397068 6.366936 6.524207 6.143358 6.765313 22 C 9.283932 7.446817 7.594080 7.342837 7.879662 23 C 9.285068 7.636622 7.628446 7.536992 7.918479 24 C 8.402410 6.804439 6.607893 6.600023 6.859525 25 C 7.418003 5.607311 5.350906 5.237110 5.548870 26 C 3.205111 2.506558 1.523983 2.531169 3.006518 27 C 3.592665 3.568736 2.536958 3.623768 3.675461 28 C 4.221048 4.698754 3.806972 4.768906 4.683880 29 C 4.521344 5.054382 4.348103 5.121335 5.137509 30 C 4.214367 4.367900 3.843128 4.414495 4.679954 31 C 3.558723 3.090519 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181551 6.618658 7.568239 33 H 1.081515 2.856902 3.537616 4.810539 5.839980 34 H 4.348334 2.645105 1.931029 2.509854 3.072163 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138800 5.719154 5.868624 4.950109 5.679092 37 H 8.632447 6.514119 6.807171 6.304163 7.042580 38 H 10.122820 8.306496 8.554168 8.274273 8.860750 39 H 8.657342 7.268967 6.957096 7.080298 7.202215 40 H 6.864685 5.126887 4.639012 4.612794 4.771709 41 H 3.905898 3.820642 2.739645 3.875089 3.819098 42 H 5.344985 6.099399 5.431038 6.173129 6.106601 43 H 4.867585 5.044416 4.688193 5.085132 5.397148 44 H 2.736170 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001216 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236339 5.758851 10.319746 6.777577 27 C 4.886776 7.252654 6.585549 10.596695 7.417950 28 C 6.136827 8.537854 7.935594 11.944004 8.799310 29 C 6.574815 8.974328 8.560677 12.968169 9.573896 30 C 5.854474 8.179291 7.946963 12.750435 9.092523 31 C 4.506562 6.813924 6.585652 11.490631 7.752122 32 H 6.802505 8.040146 7.144447 9.017842 7.252898 33 H 5.688171 7.593805 7.199246 11.311168 8.077971 34 H 2.489649 4.245331 3.229471 7.127371 3.830096 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601502 2.936581 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027368 2.685753 4.597608 2.150682 41 H 4.924990 7.180646 6.337444 9.864253 6.984473 42 H 7.639958 10.041073 9.638793 13.993270 10.647318 43 H 6.488256 8.719928 8.630993 13.624760 9.850623 44 H 3.343059 5.069811 4.941493 9.816835 6.063085 45 H 2.571583 3.923294 3.505729 8.053014 4.429403 46 H 2.756875 4.791215 4.174163 8.554007 5.068690 47 H 2.695099 4.494740 4.395887 9.426996 5.581281 48 H 3.437675 5.711748 5.399205 10.229403 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038293 9.086713 9.048652 7.955546 6.740572 27 C 8.739246 9.657343 9.422899 8.216268 7.123863 28 C 10.121153 11.043236 10.791143 9.566176 8.494238 29 C 10.854866 11.876022 11.752670 10.586013 9.433945 30 C 10.305436 11.423971 11.461908 10.391403 9.153704 31 C 8.942462 10.082140 10.175731 9.154173 7.887184 32 H 8.052815 8.508247 8.217735 7.430211 6.913393 33 H 9.089793 10.064349 10.129055 9.234499 8.167954 34 H 5.155281 6.041795 5.873074 4.756893 3.574044 35 H 6.798175 8.069726 8.394616 7.545773 6.169705 36 H 2.924863 4.245391 5.261168 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327019 9.130452 8.762334 7.500624 6.509472 42 H 11.934171 12.945731 12.796266 11.610241 10.478395 43 H 11.013354 12.183942 12.307589 11.286221 10.016507 44 H 7.009637 8.170401 8.489814 7.732947 6.498107 45 H 5.364689 6.456037 6.741600 6.029161 4.846662 46 H 6.425487 7.411162 7.280468 6.125383 4.893980 47 H 6.780648 7.934308 8.076000 7.110809 5.798550 48 H 7.825733 8.926585 8.916017 7.805443 6.523606 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463808 6.245562 7.015988 7.070931 33 H 3.044615 3.538543 3.906572 3.883834 3.429597 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065929 36 H 7.287391 8.326640 9.605392 10.008483 9.166971 37 H 8.326577 9.166319 10.530274 11.147889 10.474743 38 H 10.060629 10.676269 12.062391 12.863778 12.365114 39 H 8.192202 8.270704 9.572496 10.686766 10.632433 40 H 5.931117 6.198606 7.549456 8.541110 8.353952 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347506 3.694312 4.800462 5.516765 5.290115 47 H 4.007646 4.731057 5.656812 5.990287 5.435599 48 H 2.667872 3.178208 3.938816 4.281182 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972132 4.165174 0.000000 34 H 4.434431 4.965694 4.924722 0.000000 35 H 2.796607 7.125240 4.720583 3.515376 0.000000 36 H 7.805702 8.861292 8.518301 5.286005 5.201889 37 H 9.093214 8.517783 9.254905 5.684297 6.805403 38 H 11.009681 9.276739 10.904653 7.065825 8.938824 39 H 9.467854 7.465620 9.520368 5.037439 8.088553 40 H 7.143711 6.519397 7.581017 2.783307 5.628340 41 H 3.371838 5.125045 4.127368 3.185703 4.516306 42 H 3.388287 7.774446 4.645847 6.937067 6.028439 43 H 2.134542 7.864236 3.942680 6.556791 4.534059 44 H 2.799574 5.165052 2.694557 3.631027 2.580167 45 H 4.099089 4.604307 3.798732 2.525948 3.094543 46 H 4.288567 7.319556 6.176973 2.624370 3.062927 47 H 4.442128 8.545724 6.759407 3.894345 2.514834 48 H 3.111809 7.776611 5.647064 3.725726 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866773 10.172362 7.450334 5.536688 42 H 11.070693 12.230975 13.937827 11.671994 9.566236 43 H 9.655712 11.096950 13.091863 11.581511 9.261066 44 H 5.955865 7.009076 8.972996 8.261370 6.070424 45 H 4.829048 5.474467 7.277480 6.600946 4.538224 46 H 5.804400 6.861106 8.438383 6.353527 4.009347 47 H 5.388496 6.968945 8.867610 7.527582 5.133071 48 H 6.710695 8.105498 9.918297 8.070973 5.680775 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479790 6.126910 4.755448 4.377548 47 H 4.896043 6.910789 6.020251 4.915511 4.848513 48 H 3.518272 5.183748 4.622193 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938320127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000004 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 -0.000002923 -0.000001191 2 9 -0.000000986 -0.000001353 -0.000000290 3 9 0.000001047 0.000002928 0.000000923 4 8 0.000000445 0.000000871 0.000000230 5 7 -0.000001923 0.000000793 0.000001071 6 7 -0.000002236 0.000001396 0.000000920 7 7 -0.000002812 0.000002336 0.000001759 8 7 0.000000603 -0.000000897 -0.000000502 9 7 0.000001277 0.000001178 0.000000149 10 6 -0.000002659 0.000002247 0.000001795 11 6 -0.000002621 0.000000860 0.000001129 12 6 -0.000001313 -0.000000146 0.000000341 13 6 -0.000000096 0.000000010 0.000000010 14 6 0.000000531 -0.000001109 -0.000000670 15 6 0.000001851 -0.000000859 -0.000000867 16 6 0.000000465 -0.000001689 -0.000000725 17 6 0.000000134 -0.000002614 -0.000001115 18 6 0.000000423 -0.000001492 -0.000000902 19 6 0.000001020 0.000000894 -0.000000115 20 6 0.000000614 -0.000000918 -0.000000532 21 6 0.000000189 -0.000001411 -0.000000584 22 6 0.000000493 -0.000000941 -0.000000515 23 6 0.000001020 0.000000143 -0.000000150 24 6 0.000001354 0.000000682 0.000000054 25 6 0.000001263 0.000000124 -0.000000310 26 6 0.000000009 0.000000413 0.000000182 27 6 0.000000541 0.000001501 0.000000456 28 6 0.000000539 0.000001849 0.000000623 29 6 0.000000082 0.000001185 0.000000462 30 6 -0.000000435 0.000000090 0.000000145 31 6 -0.000000526 -0.000000224 0.000000051 32 1 -0.000002800 0.000002979 0.000002030 33 1 -0.000002602 0.000000835 0.000001008 34 1 0.000000525 0.000000545 0.000000105 35 1 0.000000107 -0.000001741 -0.000000764 36 1 0.000000042 -0.000003299 -0.000001378 37 1 -0.000000277 -0.000002259 -0.000000877 38 1 0.000000031 -0.000001283 -0.000000560 39 1 0.000001804 0.000001563 0.000000115 40 1 0.000001514 0.000000567 -0.000000209 41 1 0.000000870 0.000002051 0.000000607 42 1 0.000000125 0.000001514 0.000000591 43 1 -0.000000818 -0.000000468 0.000000038 44 1 -0.000001877 -0.000000920 0.000000143 45 1 -0.000001497 -0.000000572 0.000000165 46 1 0.000002280 -0.000000196 -0.000000717 47 1 0.000002292 -0.000001633 -0.000001322 48 1 0.000001959 -0.000000606 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000063 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= 3.09D-11 DEPred=-3.65D-12 R=-8.48D+00 Trust test=-8.48D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.08665088D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-4.340458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.947418 6.664832 2 9 0 -2.011693 10.803034 2.889744 3 9 0 2.350277 9.529790 -0.057522 4 8 0 1.107043 8.410713 4.442022 5 7 0 1.134201 11.170577 5.057567 6 7 0 2.182563 10.901292 5.861211 7 7 0 2.702027 12.555257 4.412904 8 7 0 -0.483025 7.355941 6.490645 9 7 0 3.712624 4.225046 12.039479 10 6 0 3.095489 11.755767 5.439685 11 6 0 1.462522 12.152729 4.199060 12 6 0 -0.086764 10.392913 5.137857 13 6 0 -0.045007 9.172800 4.182605 14 6 0 -1.330213 8.307877 4.366046 15 6 0 -1.303465 7.079283 3.446912 16 6 0 -1.463200 7.860780 5.798683 17 6 0 -2.194688 7.255946 8.035772 18 6 0 -0.875977 7.013171 7.769649 19 6 0 2.938054 4.698352 11.320584 20 6 0 0.107494 6.424506 8.696829 21 6 0 -0.142943 6.372190 10.074313 22 6 0 0.779638 5.804003 10.938440 23 6 0 1.975764 5.285838 10.427728 24 6 0 2.242372 5.340217 9.055384 25 6 0 1.310160 5.907492 8.199305 26 6 0 0.060982 9.664508 2.744025 27 6 0 1.175204 9.353326 1.965704 28 6 0 1.265696 9.842704 0.671719 29 6 0 0.286425 10.641183 0.103389 30 6 0 -0.830073 10.957675 0.870880 31 6 0 -0.920395 10.467499 2.162825 32 1 0 4.075828 11.808502 5.891505 33 1 0 0.775066 12.536828 3.457745 34 1 0 0.974050 7.975518 5.303731 35 1 0 -2.195505 8.928117 4.118688 36 1 0 -2.751200 7.051433 8.938326 37 1 0 -1.057002 6.792841 10.479346 38 1 0 0.584467 5.766632 12.004084 39 1 0 3.171343 4.937391 8.667953 40 1 0 1.505779 5.947111 7.134035 41 1 0 1.965582 8.736588 2.373488 42 1 0 0.399760 11.002860 -0.911434 43 1 0 -1.629404 11.578447 0.483727 44 1 0 -0.934993 11.038175 4.903577 45 1 0 -0.171399 10.052870 6.171518 46 1 0 -0.415494 6.478921 3.655524 47 1 0 -2.191293 6.465039 3.611136 48 1 0 -1.283001 7.385906 2.398736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828135 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660588 4.226025 4.800402 0.000000 5 N 5.455219 3.838124 5.507736 2.827805 0.000000 6 N 5.987351 5.141114 6.077873 3.061670 1.348117 7 N 7.641748 5.254471 5.409426 4.440954 2.188837 8 N 2.555513 5.213997 7.458666 2.799592 4.384128 9 N 9.343839 12.639437 13.279071 9.057052 10.180165 10 C 7.260182 5.787331 5.977424 4.017292 2.082093 11 C 6.584090 3.950463 5.078031 3.766707 1.345158 12 C 4.072475 2.987903 5.803112 2.416295 1.449815 13 C 4.022178 2.863042 4.882981 1.405451 2.479355 14 C 2.842615 2.978203 5.882774 2.440607 3.840129 15 C 3.723284 3.831233 5.624578 2.928054 5.027436 16 C 1.734138 4.173683 7.184938 2.957888 4.272061 17 C 1.716966 6.252754 9.556594 5.014973 5.939322 18 C 2.539539 6.282227 8.832139 4.118081 5.355392 19 C 8.188732 11.525893 12.375362 8.028003 9.185258 20 C 3.984525 7.575269 9.555706 4.800781 6.068241 21 C 4.696684 8.645382 10.901407 6.118884 7.058566 22 C 6.071702 9.877415 11.715783 7.007536 7.969347 23 C 6.755380 10.156794 11.317767 6.807951 8.011056 24 C 6.293530 9.271168 10.030415 5.656857 7.155675 25 C 4.977562 7.949369 9.076237 4.519352 6.132010 26 C 5.240784 2.369273 3.620454 2.355725 2.961843 27 C 6.417431 3.621025 2.346354 2.650531 3.586600 28 C 7.575731 4.072242 1.343883 4.036206 4.584343 29 C 7.801788 3.615427 2.349590 4.946933 5.053994 30 C 6.868847 2.344345 3.607687 4.795049 4.629476 31 C 5.548987 1.353487 4.062822 3.679078 3.618731 32 H 8.065459 6.861446 6.600074 4.739162 3.123391 33 H 6.732125 3.330870 4.886784 4.254860 2.134256 34 H 4.165818 4.768317 5.749156 0.974487 3.208527 35 H 2.834382 2.249312 6.202167 3.358433 4.122749 36 H 2.452843 7.155887 10.634500 6.078686 6.864691 37 H 4.417753 8.636848 11.407280 6.614369 7.304905 38 H 6.771132 10.732035 12.757812 8.028015 8.818102 39 H 7.120630 9.729200 9.894351 5.846690 7.485816 40 H 4.918506 7.346197 8.078815 3.670866 5.633328 41 H 6.582531 4.511701 2.585917 2.263210 3.717496 42 H 8.834248 4.505995 2.589134 5.989906 6.016353 43 H 7.291708 2.556625 4.508636 5.761144 5.359466 44 H 4.094845 2.295669 6.138462 3.359539 2.079136 45 H 3.531223 3.836596 6.740430 2.705965 2.048108 46 H 4.207421 4.672496 5.544727 2.582347 5.136040 47 H 3.481105 4.401235 6.593755 3.918550 5.940805 48 H 4.619241 3.528292 4.881613 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480073 6.441619 0.000000 9 N 9.224117 11.339240 7.628600 0.000000 10 C 1.319563 1.359513 5.767907 10.032442 0.000000 11 C 2.201658 1.320655 5.660891 11.374677 2.088853 12 C 2.435474 3.602588 3.348173 10.005514 3.474939 13 C 3.281381 4.363513 2.969829 10.016512 4.256134 14 C 4.615291 5.856739 2.477464 10.048944 5.712047 15 C 5.708676 6.852986 3.164485 10.350846 6.722458 16 C 4.747653 6.427100 1.301697 8.885676 6.006783 17 C 6.097342 8.073766 2.308074 7.753215 7.414447 18 C 5.302290 7.401659 1.381214 6.860055 6.610105 19 C 8.297710 10.464354 6.488057 1.157923 9.187865 20 C 5.691067 7.916421 2.466482 5.385897 6.925276 21 C 6.608401 8.853007 3.731769 4.830890 7.807056 22 C 7.329993 9.584238 4.877060 3.508247 8.427512 23 C 7.240798 9.463087 5.082480 2.596093 8.245868 24 C 6.413413 8.591898 4.250744 3.508570 7.413526 25 C 5.582634 7.776047 2.869327 4.832121 6.708593 26 C 3.968322 4.256373 4.434251 11.372233 4.565980 27 C 4.311141 4.309564 5.216738 11.585279 4.639802 28 C 5.375135 4.839159 6.565205 12.914004 5.453572 29 C 6.067578 5.298183 7.223704 13.977692 6.132633 30 C 5.829456 5.251090 6.683912 13.809489 6.076263 31 C 4.847121 4.748003 5.348187 12.569064 5.340858 32 H 2.099620 2.152030 6.400580 9.769253 1.080735 33 H 3.229965 2.150778 6.133748 12.302890 3.150000 34 H 3.214255 4.975288 1.978815 8.181450 4.336965 35 H 5.108550 6.101519 3.321220 10.943664 6.142903 36 H 6.973669 8.972692 3.350893 7.706272 8.279796 37 H 6.978633 9.172647 4.068940 5.637102 8.201951 38 H 8.164161 10.401707 5.836391 3.487564 9.233975 39 H 6.665103 8.738282 4.893308 3.488210 7.544383 40 H 5.159653 7.245906 2.520733 5.647924 6.256075 41 H 4.110625 4.391333 4.985263 10.809142 4.449011 42 H 7.004100 6.004910 8.298801 14.987994 6.940499 43 H 6.626233 5.929071 7.431474 14.701876 6.849640 44 H 3.264192 3.971173 4.035084 10.905969 4.128818 45 H 2.521357 4.196575 2.733566 9.136855 3.756060 46 H 5.583217 6.871275 2.968440 9.613116 6.584476 47 H 6.623729 7.853545 3.464600 10.531417 7.699705 48 H 6.029659 6.830777 4.169481 11.308900 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339594 1.550137 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827201 3.914052 2.551035 1.534590 0.000000 16 C 5.435022 2.956851 2.518804 1.506661 2.483360 17 C 7.216234 4.762544 4.810650 3.914175 4.677940 18 C 6.680773 4.355668 4.268652 3.669755 4.344326 19 C 10.414463 8.933290 8.937006 8.922576 9.254946 20 C 7.408007 5.334068 5.287210 4.936574 5.475506 21 C 8.397068 6.366944 6.524203 6.143355 6.765297 22 C 9.283958 7.446846 7.594085 7.342834 7.879635 23 C 9.285144 7.636686 7.628469 7.536988 7.918433 24 C 8.402521 6.804531 6.607932 6.600020 6.859466 25 C 7.418096 5.607394 5.350943 5.237107 5.548817 26 C 3.205102 2.506558 1.523983 2.531170 3.006519 27 C 3.592643 3.568733 2.536958 3.623772 3.675466 28 C 4.221029 4.698752 3.806972 4.768909 4.683886 29 C 4.521338 5.054381 4.348103 5.121336 5.137512 30 C 4.214372 4.367901 3.843128 4.414494 4.679954 31 C 3.558728 3.090521 2.553833 3.112250 3.643574 32 H 3.132448 4.460835 5.181558 6.618662 7.568246 33 H 1.081515 2.856903 3.537601 4.810534 5.839966 34 H 4.348332 2.645116 1.931032 2.509850 3.072148 35 H 4.877063 2.762449 2.165317 1.092984 2.159909 36 H 8.138754 5.719115 5.868608 4.950111 5.679114 37 H 8.632404 6.514092 6.807149 6.304159 7.042579 38 H 10.122826 8.306510 8.554165 8.274270 8.860729 39 H 8.657492 7.269082 6.957150 7.080295 7.202144 40 H 6.864812 5.126995 4.639067 4.612790 4.771639 41 H 3.905868 3.820638 2.739645 3.875094 3.819106 42 H 5.344980 6.099398 5.431038 6.173130 6.106604 43 H 4.867597 5.044418 4.688193 5.085130 5.397146 44 H 2.736175 1.091211 2.188949 2.810634 4.234439 45 H 3.312053 1.091443 2.178594 2.765426 4.188947 46 H 6.001205 4.198179 2.769848 2.164863 1.091992 47 H 6.785708 4.710426 3.502155 2.169654 1.092017 48 H 5.788062 4.239794 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608805 5.702137 0.000000 20 C 3.595722 2.535415 1.474248 4.227974 0.000000 21 C 4.715930 3.024290 2.501934 3.721219 1.401042 22 C 5.973086 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789805 24 C 5.539910 4.939344 3.765102 2.455014 2.421146 25 C 4.155700 3.758860 2.487233 3.722155 1.400442 26 C 3.861023 6.236330 5.758851 10.319768 6.777584 27 C 4.886778 7.252648 6.585548 10.596707 7.417953 28 C 6.136828 8.537849 7.935592 11.944014 8.799313 29 C 6.574815 8.974322 8.560676 12.968186 9.573901 30 C 5.854473 8.179282 7.946963 12.750460 9.092532 31 C 4.506560 6.813913 6.585653 11.490658 7.752132 32 H 6.802497 8.040088 7.144438 9.017964 7.252926 33 H 5.688167 7.593779 7.199252 11.311253 8.078003 34 H 2.489644 4.245319 3.229468 7.127387 3.830100 35 H 2.120816 4.259073 4.328705 9.803655 5.703617 36 H 3.488746 1.079877 2.209917 6.601497 2.936579 37 H 4.818101 2.734931 2.724661 4.588577 2.160808 38 H 6.861880 5.068456 4.649430 2.673530 3.405618 39 H 6.185297 5.879594 4.636444 2.673578 3.405806 40 H 3.776259 4.027361 2.685750 4.597609 2.150682 41 H 4.924992 7.180642 6.337442 9.864258 6.984472 42 H 7.639958 10.041067 9.638792 13.993285 10.647322 43 H 6.488253 8.719917 8.630994 13.624788 9.850633 44 H 3.343061 5.069786 4.941508 9.816915 6.063125 45 H 2.571579 3.923255 3.505741 8.053101 4.429447 46 H 2.756873 4.791229 4.174146 8.553938 5.068652 47 H 2.695101 4.494769 4.395876 9.426927 5.581248 48 H 3.437675 5.711763 5.399194 10.229351 6.521023 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038287 9.086715 9.048670 7.955577 6.740600 27 C 8.739235 9.657336 9.422908 8.216292 7.123887 28 C 10.121142 11.043229 10.791151 9.566197 8.494258 29 C 10.854860 11.876021 11.752683 10.586037 9.433966 30 C 10.305436 11.423977 11.461928 10.391432 9.153729 31 C 8.942462 10.082148 10.175754 9.154206 7.887213 32 H 8.052789 8.508256 8.217830 7.430371 6.913522 33 H 9.089800 10.064379 10.129125 9.234595 8.168035 34 H 5.155268 6.041789 5.873087 4.756927 3.574080 35 H 6.798179 8.069732 8.394621 7.545777 6.169708 36 H 2.924866 4.245392 5.261163 5.279936 4.283620 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145338 1.083807 41 H 8.327002 9.130439 8.762338 7.500646 6.509494 42 H 11.934164 12.945730 12.796278 11.610263 10.478414 43 H 11.013356 12.183953 12.307612 11.286252 10.016532 44 H 7.009655 8.170439 8.489884 7.733038 6.498187 45 H 5.364702 6.456073 6.741678 6.029268 4.846761 46 H 6.425460 7.411121 7.280406 6.125308 4.893911 47 H 6.780635 7.934278 8.075940 7.110727 5.798476 48 H 7.825716 8.926557 8.915971 7.805387 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533745 5.463829 6.245588 7.016017 7.070958 33 H 3.044590 3.538500 3.906528 3.883805 3.429587 34 H 3.199762 3.616800 5.002697 5.884060 5.638997 35 H 2.742937 4.022167 4.969706 5.021673 4.065928 36 H 7.287379 8.326633 9.605386 10.008475 9.166959 37 H 8.326557 9.166293 10.530249 11.147870 10.474730 38 H 10.060624 10.676255 12.062377 12.863771 12.365115 39 H 8.192246 8.270743 9.572531 10.686802 10.632473 40 H 5.931161 6.198647 7.549491 8.541143 8.353985 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990331 4.917398 4.969031 4.034865 45 H 3.457243 4.471194 5.688339 6.113747 5.417498 46 H 3.347510 3.694322 4.800472 5.516772 5.290118 47 H 4.007646 4.731062 5.656816 5.990288 5.435596 48 H 2.667872 3.178212 3.938820 4.281185 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376801 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434431 4.965709 4.924713 0.000000 35 H 2.796606 7.125245 4.720586 3.515374 0.000000 36 H 7.805688 8.861216 8.518267 5.285991 5.201889 37 H 9.093201 8.517693 9.254876 5.684267 6.805407 38 H 11.009684 9.276714 10.904668 7.065810 8.938831 39 H 9.467898 7.465851 9.520496 5.037489 8.088557 40 H 7.143749 6.519581 7.581122 2.783376 5.628340 41 H 3.371838 5.125060 4.127319 3.185701 4.516310 42 H 3.388287 7.774478 4.645819 6.937066 6.028440 43 H 2.134542 7.864264 3.942683 6.556791 4.534056 44 H 2.799573 5.165049 2.694567 3.631037 2.580171 45 H 4.099089 4.604301 3.798737 2.525965 3.094541 46 H 4.288569 7.319564 6.176955 2.624352 3.062927 47 H 4.442125 8.545729 6.759396 3.894332 2.514832 48 H 3.111808 7.776621 5.647046 3.725711 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304760 0.000000 38 H 4.709168 2.464214 0.000000 39 H 6.294346 4.960115 4.302248 0.000000 40 H 4.753616 4.298164 4.959714 2.479222 0.000000 41 H 8.257414 8.866742 10.172340 7.450372 5.536733 42 H 11.070686 12.230956 13.937819 11.672028 9.566266 43 H 9.655699 11.096940 13.091869 11.581552 9.261097 44 H 5.955830 7.009062 8.973022 8.261482 6.070522 45 H 4.828998 5.474438 7.277499 6.601078 4.538350 46 H 5.804420 6.861096 8.438349 6.353437 4.009258 47 H 5.388535 6.968958 8.867591 7.527480 5.132972 48 H 6.710716 8.105496 9.918275 8.070903 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484639 5.966336 4.506570 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522811 6.479797 6.126911 4.755450 4.377547 47 H 4.896051 6.910790 6.020246 4.915513 4.848511 48 H 3.518277 5.183750 4.622192 4.442342 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722497 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928964287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000041 0.000029 -0.000031 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 782. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2284 2087. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3176 2671. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000002964 -0.000001236 2 9 -0.000000979 -0.000001257 -0.000000259 3 9 0.000001019 0.000002892 0.000000919 4 8 0.000000385 0.000000999 0.000000117 5 7 -0.000002157 0.000000634 0.000000634 6 7 -0.000001991 0.000001505 0.000001457 7 7 -0.000003039 0.000001981 0.000001615 8 7 0.000000449 -0.000000850 -0.000000633 9 7 0.000001296 0.000001310 0.000000162 10 6 -0.000002492 0.000002250 0.000001556 11 6 -0.000002510 0.000001590 0.000001365 12 6 -0.000001506 -0.000000244 0.000000219 13 6 -0.000000093 -0.000000316 -0.000000020 14 6 0.000000535 -0.000000995 -0.000000559 15 6 0.000001837 -0.000000945 -0.000000997 16 6 0.000000696 -0.000001395 -0.000000789 17 6 0.000000339 -0.000002740 -0.000001265 18 6 0.000000518 -0.000001576 -0.000000430 19 6 0.000001305 0.000000578 0.000000169 20 6 0.000000613 -0.000000920 -0.000000727 21 6 0.000000241 -0.000001563 -0.000000728 22 6 0.000000115 -0.000000769 -0.000000442 23 6 0.000000961 0.000000244 -0.000000254 24 6 0.000001402 0.000000762 -0.000000253 25 6 0.000001073 0.000000303 -0.000000201 26 6 0.000000038 0.000000322 0.000000165 27 6 0.000000356 0.000001504 0.000000601 28 6 0.000000585 0.000001887 0.000000551 29 6 0.000000141 0.000001149 0.000000503 30 6 -0.000000510 0.000000138 0.000000236 31 6 -0.000000411 -0.000000292 -0.000000020 32 1 -0.000002844 0.000002907 0.000002007 33 1 -0.000002554 0.000000788 0.000001198 34 1 0.000000439 0.000000502 0.000000156 35 1 0.000000166 -0.000001730 -0.000000731 36 1 -0.000000082 -0.000003275 -0.000001420 37 1 -0.000000269 -0.000002340 -0.000000834 38 1 0.000000045 -0.000001284 -0.000000537 39 1 0.000001869 0.000001565 0.000000129 40 1 0.000001588 0.000000532 -0.000000171 41 1 0.000000873 0.000002015 0.000000574 42 1 0.000000129 0.000001535 0.000000577 43 1 -0.000000791 -0.000000434 0.000000023 44 1 -0.000001838 -0.000000910 0.000000190 45 1 -0.000001451 -0.000000627 0.000000185 46 1 0.000002285 -0.000000197 -0.000000704 47 1 0.000002314 -0.000001645 -0.000001325 48 1 0.000001934 -0.000000623 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003275 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000078 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.41D-11 DEPred=-4.34D-11 R= 3.25D-01 Trust test= 3.25D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.48711866D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49133 0.50867 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 -0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 -0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 -0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 0.00000 -0.00000 0.00000 -0.00000 2.07853 A82 2.05546 -0.00000 -0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12096 -0.00000 -0.00000 -0.00000 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 -0.00000 -0.00000 -0.00000 -3.11258 D5 1.23658 0.00000 -0.00001 0.00000 -0.00001 1.23657 D6 -0.88326 0.00000 -0.00001 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-3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 -0.00000 0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D115 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.762400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947378 6.664815 2 9 0 -2.011681 10.803057 2.889763 3 9 0 2.350260 9.529780 -0.057532 4 8 0 1.107036 8.410692 4.442012 5 7 0 1.134218 11.170556 5.057571 6 7 0 2.182588 10.901253 5.861199 7 7 0 2.702046 12.555233 4.412907 8 7 0 -0.483031 7.355943 6.490642 9 7 0 3.712643 4.225118 12.039498 10 6 0 3.095516 11.755726 5.439672 11 6 0 1.462535 12.152718 4.199075 12 6 0 -0.086751 10.392899 5.137864 13 6 0 -0.045008 9.172791 4.182604 14 6 0 -1.330221 8.307879 4.366044 15 6 0 -1.303488 7.079291 3.446901 16 6 0 -1.463207 7.860773 5.798677 17 6 0 -2.194703 7.255907 8.035756 18 6 0 -0.875986 7.013157 7.769641 19 6 0 2.938067 4.698406 11.320598 20 6 0 0.107489 6.424505 8.696825 21 6 0 -0.142963 6.372168 10.074306 22 6 0 0.779624 5.803999 10.938438 23 6 0 1.975771 5.285873 10.427736 24 6 0 2.242393 5.340273 9.055396 25 6 0 1.310175 5.907531 8.199311 26 6 0 0.060980 9.664508 2.744027 27 6 0 1.175195 9.353317 1.965699 28 6 0 1.265687 9.842703 0.671716 29 6 0 0.286422 10.641197 0.103396 30 6 0 -0.830068 10.957697 0.870894 31 6 0 -0.920390 10.467513 2.162836 32 1 0 4.075861 11.808447 5.891479 33 1 0 0.775072 12.536833 3.457775 34 1 0 0.974044 7.975500 5.303722 35 1 0 -2.195508 8.928129 4.118693 36 1 0 -2.751220 7.051379 8.938303 37 1 0 -1.057039 6.792788 10.479333 38 1 0 0.584441 5.766611 12.004080 39 1 0 3.171380 4.937477 8.667971 40 1 0 1.505808 5.947166 7.134044 41 1 0 1.965567 8.736567 2.373474 42 1 0 0.399758 11.002880 -0.911425 43 1 0 -1.629393 11.578482 0.483749 44 1 0 -0.934977 11.038167 4.903595 45 1 0 -0.171381 10.052848 6.171523 46 1 0 -0.415520 6.478921 3.655503 47 1 0 -2.191319 6.465052 3.611126 48 1 0 -1.283028 7.385921 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828151 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660595 4.226025 4.800401 0.000000 5 N 5.455249 3.838116 5.507738 2.827809 0.000000 6 N 5.987387 5.141106 6.077863 3.061666 1.348117 7 N 7.641778 5.254457 5.409431 4.440960 2.188837 8 N 2.555513 5.213991 7.458665 2.799588 4.384114 9 N 9.343840 12.639416 13.279068 9.057042 10.180112 10 C 7.260217 5.787320 5.977414 4.017291 2.082093 11 C 6.584117 3.950451 5.078046 3.766717 1.345158 12 C 4.072502 2.987900 5.803114 2.416295 1.449815 13 C 4.022189 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882772 2.440607 3.840129 15 C 3.723266 3.831237 5.624573 2.928054 5.027437 16 C 1.734138 4.173685 7.184936 2.957888 4.272063 17 C 1.716966 6.252761 9.556594 5.014978 5.939342 18 C 2.539539 6.282226 8.832139 4.118082 5.355391 19 C 8.188733 11.525873 12.375360 8.027994 9.185211 20 C 3.984525 7.575261 9.555706 4.800778 6.068224 21 C 4.696682 8.645378 10.901414 6.118891 7.058566 22 C 6.071701 9.877406 11.715788 7.007539 7.969333 23 C 6.755381 10.156778 11.317766 6.807943 8.011016 24 C 6.293532 9.271149 10.030407 5.656839 7.155617 25 C 4.977564 7.949353 9.076228 4.519334 6.131959 26 C 5.240792 2.369273 3.620454 2.355725 2.961842 27 C 6.417434 3.621024 2.346354 2.650531 3.586602 28 C 7.575734 4.072242 1.343883 4.036205 4.584343 29 C 7.801793 3.615427 2.349590 4.946933 5.053991 30 C 6.868855 2.344345 3.607687 4.795049 4.629471 31 C 5.548998 1.353487 4.062822 3.679077 3.618726 32 H 8.065496 6.861434 6.600057 4.739159 3.123391 33 H 6.732146 3.330857 4.886815 4.254875 2.134255 34 H 4.165825 4.768316 5.749157 0.974487 3.208524 35 H 2.834385 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155896 10.634501 6.078693 6.864716 37 H 4.417750 8.636850 11.407293 6.614385 7.304927 38 H 6.771130 10.732027 12.757822 8.028022 8.818098 39 H 7.120633 9.729175 9.894336 5.846663 7.485739 40 H 4.918510 7.346178 8.078799 3.670833 5.633261 41 H 6.582532 4.511701 2.585917 2.263209 3.717502 42 H 8.834252 4.505995 2.589134 5.989905 6.016349 43 H 7.291718 2.556625 4.508636 5.761144 5.359459 44 H 4.094871 2.295667 6.138468 3.359539 2.079136 45 H 3.531258 3.836596 6.740430 2.705963 2.048108 46 H 4.207404 4.672498 5.544719 2.582346 5.136041 47 H 3.481075 4.401241 6.593751 3.918550 5.940805 48 H 4.619224 3.528295 4.881610 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480060 6.441608 0.000000 9 N 9.224057 11.339181 7.628600 0.000000 10 C 1.319563 1.359513 5.767896 10.032378 0.000000 11 C 2.201658 1.320655 5.660880 11.374624 2.088853 12 C 2.435474 3.602588 3.348156 10.005472 3.474939 13 C 3.281378 4.363514 2.969822 10.016496 4.256131 14 C 4.615290 5.856739 2.477465 10.048946 5.712046 15 C 5.708674 6.852987 3.164498 10.350874 6.722456 16 C 4.747657 6.427103 1.301697 8.885677 6.006788 17 C 6.097370 8.073788 2.308074 7.753216 7.414475 18 C 5.302293 7.401661 1.381215 6.860055 6.610109 19 C 8.297656 10.464303 6.488057 1.157923 9.187809 20 C 5.691052 7.916407 2.466482 5.385898 6.925262 21 C 6.608409 8.853012 3.731770 4.830890 7.807066 22 C 7.329984 9.584228 4.877060 3.508247 8.427505 23 C 7.240754 9.463046 5.082480 2.596093 8.245824 24 C 6.413343 8.591835 4.250744 3.508571 7.413455 25 C 5.582574 7.775996 2.869327 4.832121 6.708534 26 C 3.968314 4.256370 4.434247 11.372220 4.565972 27 C 4.311133 4.309567 5.216736 11.585271 4.639794 28 C 5.375125 4.839159 6.565203 12.913997 5.453561 29 C 6.067567 5.298175 7.223702 13.977682 6.132619 30 C 5.829445 5.251077 6.683909 13.809474 6.076248 31 C 4.847111 4.747993 5.348183 12.569047 5.340846 32 H 2.099620 2.152030 6.400569 9.769184 1.080735 33 H 3.229964 2.150778 6.133737 12.302841 3.150000 34 H 3.214247 4.975289 1.978812 8.181440 4.336961 35 H 5.108548 6.101515 3.321218 10.943661 6.142900 36 H 6.973705 8.972722 3.350893 7.706276 8.279832 37 H 6.978669 9.172678 4.068941 5.637101 8.201990 38 H 8.164166 10.401709 5.836391 3.487564 9.233983 39 H 6.665005 8.738195 4.893307 3.488211 7.544282 40 H 5.159568 7.245835 2.520733 5.647924 6.255992 41 H 4.110619 4.391344 4.985261 10.809138 4.449008 42 H 7.004088 6.004902 8.298799 14.987984 6.940484 43 H 6.626221 5.929055 7.431470 14.701859 6.849624 44 H 3.264194 3.971172 4.035065 10.905922 4.128818 45 H 2.521360 4.196575 2.733543 9.136805 3.756063 46 H 5.583214 6.871277 2.968457 9.613154 6.584474 47 H 6.623727 7.853546 3.464614 10.531455 7.699703 48 H 6.029656 6.830777 4.169492 11.308929 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956852 2.518805 1.506662 2.483360 17 C 7.216251 4.762558 4.810656 3.914175 4.677932 18 C 6.680772 4.355663 4.268651 3.669756 4.344331 19 C 10.414416 8.933251 8.936991 8.922578 9.254972 20 C 7.407991 5.334049 5.287204 4.936576 5.475519 21 C 8.397067 6.366938 6.524204 6.143356 6.765305 22 C 9.283944 7.446829 7.594081 7.342835 7.879648 23 C 9.285106 7.636652 7.628457 7.536990 7.918456 24 C 8.402466 6.804484 6.607912 6.600022 6.859496 25 C 7.418050 5.607351 5.350924 5.237109 5.548844 26 C 3.205107 2.506558 1.523983 2.531170 3.006519 27 C 3.592656 3.568735 2.536958 3.623770 3.675463 28 C 4.221040 4.698753 3.806972 4.768907 4.683883 29 C 4.521340 5.054382 4.348103 5.121335 5.137511 30 C 4.214367 4.367900 3.843128 4.414494 4.679955 31 C 3.558724 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181554 6.618660 7.568242 33 H 1.081515 2.856902 3.537610 4.810536 5.839974 34 H 4.348335 2.645111 1.931030 2.509851 3.072154 35 H 4.877060 2.762448 2.165317 1.092984 2.159909 36 H 8.138776 5.719134 5.868616 4.950110 5.679103 37 H 8.632424 6.514104 6.807159 6.304160 7.042580 38 H 10.122821 8.306500 8.554165 8.274271 8.860740 39 H 8.657418 7.269023 6.957123 7.080297 7.202180 40 H 6.864750 5.126941 4.639039 4.612792 4.771674 41 H 3.905886 3.820641 2.739645 3.875091 3.819101 42 H 5.344981 6.099399 5.431038 6.173130 6.106603 43 H 4.867588 5.044417 4.688193 5.085131 5.397148 44 H 2.736172 1.091211 2.188950 2.810632 4.234438 45 H 3.312052 1.091443 2.178593 2.765426 4.188947 46 H 6.001211 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788067 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455047 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765103 2.455014 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400442 26 C 3.861023 6.236334 5.758851 10.319756 6.777580 27 C 4.886776 7.252650 6.585548 10.596700 7.417951 28 C 6.136827 8.537851 7.935593 11.944008 8.799311 29 C 6.574815 8.974325 8.560676 12.968177 9.573898 30 C 5.854473 8.179286 7.946963 12.750446 9.092527 31 C 4.506561 6.813918 6.585652 11.490644 7.752127 32 H 6.802502 8.040120 7.144445 9.017904 7.252915 33 H 5.688168 7.593790 7.199248 11.311210 8.077986 34 H 2.489646 4.245324 3.229469 7.127378 3.830098 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734927 2.724660 4.588577 2.160808 38 H 6.861880 5.068455 4.649429 2.673530 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776261 4.027365 2.685752 4.597609 2.150682 41 H 4.924990 7.180643 6.337443 9.864255 6.984472 42 H 7.639957 10.041070 9.638792 13.993276 10.647319 43 H 6.488255 8.719922 8.630993 13.624773 9.850628 44 H 3.343058 5.069797 4.941499 9.816872 6.063102 45 H 2.571580 3.923274 3.505734 8.053054 4.429423 46 H 2.756874 4.791222 4.174155 8.553973 5.068671 47 H 2.695100 4.494754 4.395881 9.426962 5.581264 48 H 3.437675 5.711755 5.399199 10.229378 6.521035 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038289 9.086713 9.048660 7.955561 6.740586 27 C 8.739240 9.657339 9.422903 8.216279 7.123875 28 C 10.121147 11.043232 10.791146 9.566186 8.494248 29 C 10.854862 11.876021 11.752676 10.586025 9.433955 30 C 10.305435 11.423973 11.461918 10.391417 9.153717 31 C 8.942461 10.082143 10.175742 9.154189 7.887198 32 H 8.052804 8.508253 8.217784 7.430293 6.913460 33 H 9.089795 10.064363 10.129089 9.234547 8.167995 34 H 5.155274 6.041791 5.873080 4.756909 3.574062 35 H 6.798177 8.069729 8.394619 7.545775 6.169706 36 H 2.924865 4.245392 5.261166 5.279941 4.283624 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327010 9.130445 8.762335 7.500635 6.509482 42 H 11.934166 12.945730 12.796271 11.610251 10.478404 43 H 11.013355 12.183946 12.307600 11.286236 10.016519 44 H 7.009643 8.170417 8.489846 7.732990 6.498145 45 H 5.364693 6.456052 6.741636 6.029212 4.846709 46 H 6.425474 7.411142 7.280438 6.125346 4.893946 47 H 6.780641 7.934293 8.075970 7.110768 5.798512 48 H 7.825724 8.926571 8.915995 7.805416 6.523582 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533733 5.463816 6.245571 7.015998 7.070940 33 H 3.044604 3.538525 3.906554 3.883821 3.429591 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287384 8.326636 9.605389 10.008479 9.166964 37 H 8.326566 9.166305 10.530261 11.147879 10.474736 38 H 10.060625 10.676261 12.062383 12.863773 12.365113 39 H 8.192223 8.270723 9.572513 10.686784 10.632453 40 H 5.931139 6.198626 7.549473 8.541126 8.353969 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969035 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347507 3.694316 4.800466 5.516768 5.290117 47 H 4.007646 4.731059 5.656814 5.990288 5.435599 48 H 2.667873 3.178210 3.938818 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376787 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434431 4.965704 4.924720 0.000000 35 H 2.796606 7.125242 4.720583 3.515374 0.000000 36 H 7.805695 8.861257 8.518282 5.285997 5.201889 37 H 9.093206 8.517741 9.254888 5.684281 6.805405 38 H 11.009681 9.276728 10.904658 7.065817 8.938827 39 H 9.467875 7.465737 9.520433 5.037464 8.088555 40 H 7.143730 6.519491 7.581071 2.783341 5.628341 41 H 3.371838 5.125051 4.127349 3.185702 4.516308 42 H 3.388287 7.774457 4.645834 6.937066 6.028439 43 H 2.134542 7.864246 3.942679 6.556791 4.534058 44 H 2.799574 5.165051 2.694561 3.631032 2.580169 45 H 4.099089 4.604304 3.798734 2.525955 3.094543 46 H 4.288568 7.319559 6.176965 2.624360 3.062927 47 H 4.442128 8.545726 6.759402 3.894337 2.514834 48 H 3.111810 7.776615 5.647056 3.725718 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753622 4.298165 4.959714 2.479221 0.000000 41 H 8.257416 8.866757 10.172350 7.450353 5.536710 42 H 11.070689 12.230965 13.937822 11.672010 9.566251 43 H 9.655706 11.096944 13.091865 11.581531 9.261082 44 H 5.955845 7.009066 8.973005 8.261424 6.070472 45 H 4.829023 5.474451 7.277486 6.601009 4.538286 46 H 5.804410 6.861101 8.438367 6.353482 4.009303 47 H 5.388514 6.968951 8.867600 7.527531 5.133021 48 H 6.710705 8.105497 9.918286 8.070939 5.680743 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966340 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522803 6.479793 6.126911 4.755449 4.377547 47 H 4.896046 6.910790 6.020250 4.915511 4.848512 48 H 3.518274 5.183750 4.622194 4.442342 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934615646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000022 -0.000015 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2041 1039. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000221 -0.000002934 -0.000001311 2 9 -0.000000996 -0.000001321 -0.000000272 3 9 0.000001096 0.000002896 0.000000875 4 8 0.000000470 0.000000845 0.000000227 5 7 -0.000002317 0.000000878 0.000000689 6 7 -0.000001697 0.000001252 0.000001504 7 7 -0.000003152 0.000001967 0.000001841 8 7 0.000000536 -0.000000864 -0.000000710 9 7 0.000001299 0.000001198 0.000000168 10 6 -0.000002631 0.000002447 0.000001503 11 6 -0.000002199 0.000001451 0.000001021 12 6 -0.000001671 -0.000000461 0.000000294 13 6 -0.000000116 0.000000017 -0.000000033 14 6 0.000000529 -0.000001099 -0.000000484 15 6 0.000001835 -0.000000877 -0.000000888 16 6 0.000000277 -0.000001501 -0.000000946 17 6 0.000000195 -0.000002621 -0.000001174 18 6 0.000000424 -0.000001655 -0.000000357 19 6 0.000001109 0.000000815 -0.000000028 20 6 0.000000666 -0.000000906 -0.000000647 21 6 0.000000218 -0.000001459 -0.000000670 22 6 0.000000363 -0.000000876 -0.000000464 23 6 0.000000958 0.000000188 -0.000000174 24 6 0.000001362 0.000000706 -0.000000095 25 6 0.000001172 0.000000186 -0.000000238 26 6 -0.000000011 0.000000450 0.000000133 27 6 0.000000445 0.000001509 0.000000533 28 6 0.000000496 0.000001876 0.000000647 29 6 0.000000087 0.000001191 0.000000440 30 6 -0.000000461 0.000000100 0.000000218 31 6 -0.000000368 -0.000000310 0.000000030 32 1 -0.000002892 0.000002921 0.000002025 33 1 -0.000002571 0.000000753 0.000001124 34 1 0.000000529 0.000000564 0.000000093 35 1 0.000000163 -0.000001769 -0.000000739 36 1 0.000000012 -0.000003296 -0.000001358 37 1 -0.000000272 -0.000002270 -0.000000857 38 1 0.000000050 -0.000001280 -0.000000559 39 1 0.000001833 0.000001542 0.000000124 40 1 0.000001543 0.000000540 -0.000000205 41 1 0.000000880 0.000002045 0.000000594 42 1 0.000000126 0.000001517 0.000000588 43 1 -0.000000817 -0.000000460 0.000000028 44 1 -0.000001805 -0.000000899 0.000000169 45 1 -0.000001452 -0.000000549 0.000000200 46 1 0.000002263 -0.000000194 -0.000000734 47 1 0.000002317 -0.000001628 -0.000001334 48 1 0.000001955 -0.000000628 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000061 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= -1.68D-11 DEPred=-3.76D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.34018874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 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 0.000235 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.074241D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947434 6.664836 2 9 0 -2.011693 10.803031 2.889743 3 9 0 2.350281 9.529794 -0.057519 4 8 0 1.107046 8.410717 4.442025 5 7 0 1.134194 11.170583 5.057566 6 7 0 2.182558 10.901303 5.861210 7 7 0 2.702013 12.555269 4.412899 8 7 0 -0.483025 7.355935 6.490643 9 7 0 3.712619 4.225032 12.039475 10 6 0 3.095480 11.755781 5.439680 11 6 0 1.462510 12.152736 4.199058 12 6 0 -0.086767 10.392913 5.137858 13 6 0 -0.045005 9.172800 4.182606 14 6 0 -1.330209 8.307873 4.366045 15 6 0 -1.303455 7.079277 3.446914 16 6 0 -1.463197 7.860780 5.798682 17 6 0 -2.194683 7.255960 8.035777 18 6 0 -0.875976 7.013174 7.769650 19 6 0 2.938049 4.698340 11.320582 20 6 0 0.107494 6.424503 8.696828 21 6 0 -0.142936 6.372202 10.074315 22 6 0 0.779644 5.804012 10.938440 23 6 0 1.975761 5.285829 10.427726 24 6 0 2.242361 5.340193 9.055380 25 6 0 1.310150 5.907472 8.199302 26 6 0 0.060984 9.664508 2.744026 27 6 0 1.175207 9.353328 1.965706 28 6 0 1.265700 9.842706 0.671721 29 6 0 0.286427 10.641183 0.103390 30 6 0 -0.830072 10.957673 0.870880 31 6 0 -0.920393 10.467497 2.162825 32 1 0 4.075820 11.808521 5.891498 33 1 0 0.775050 12.536832 3.457745 34 1 0 0.974052 7.975518 5.303732 35 1 0 -2.195502 8.928110 4.118683 36 1 0 -2.751195 7.051455 8.938332 37 1 0 -1.056988 6.792867 10.479350 38 1 0 0.584479 5.766652 12.004086 39 1 0 3.171325 4.937353 8.667947 40 1 0 1.505764 5.947079 7.134030 41 1 0 1.965586 8.736591 2.373490 42 1 0 0.399763 11.002861 -0.911433 43 1 0 -1.629403 11.578445 0.483726 44 1 0 -0.935000 11.038170 4.903580 45 1 0 -0.171398 10.052869 6.171519 46 1 0 -0.415482 6.478919 3.655530 47 1 0 -2.191280 6.465031 3.611137 48 1 0 -1.282988 7.385898 2.398738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828126 0.000000 3 F 8.713507 5.416115 0.000000 4 O 4.660585 4.226025 4.800402 0.000000 5 N 5.455205 3.838118 5.507736 2.827807 0.000000 6 N 5.987340 5.141110 6.077871 3.061672 1.348118 7 N 7.641733 5.254461 5.409423 4.440955 2.188837 8 N 2.555512 5.213998 7.458667 2.799594 4.384136 9 N 9.343839 12.639439 13.279071 9.057053 10.180178 10 C 7.260170 5.787324 5.977419 4.017293 2.082093 11 C 6.584074 3.950454 5.078033 3.766709 1.345158 12 C 4.072459 2.987901 5.803113 2.416294 1.449815 13 C 4.022171 2.863042 4.882981 1.405451 2.479355 14 C 2.842615 2.978204 5.882773 2.440608 3.840129 15 C 3.723293 3.831238 5.624577 2.928053 5.027437 16 C 1.734137 4.173681 7.184937 2.957888 4.272059 17 C 1.716966 6.252748 9.556592 5.014971 5.939312 18 C 2.539539 6.282226 8.832139 4.118081 5.355393 19 C 8.188732 11.525894 12.375362 8.028004 9.185270 20 C 3.984525 7.575269 9.555706 4.800781 6.068247 21 C 4.696684 8.645378 10.901402 6.118879 7.058561 22 C 6.071703 9.877413 11.715779 7.007533 7.969346 23 C 6.755380 10.156796 11.317768 6.807952 8.011066 24 C 6.293530 9.271173 10.030421 5.656863 7.155697 25 C 4.977561 7.949375 9.076243 4.519360 6.132031 26 C 5.240778 2.369273 3.620454 2.355725 2.961842 27 C 6.417427 3.621024 2.346354 2.650532 3.586600 28 C 7.575728 4.072242 1.343883 4.036206 4.584343 29 C 7.801784 3.615427 2.349590 4.946933 5.053992 30 C 6.868841 2.344345 3.607687 4.795049 4.629472 31 C 5.548981 1.353488 4.062822 3.679078 3.618727 32 H 8.065449 6.861439 6.600067 4.739163 3.123391 33 H 6.732106 3.330860 4.886790 4.254862 2.134256 34 H 4.165815 4.768317 5.749156 0.974487 3.208533 35 H 2.834381 2.249313 6.202164 3.358433 4.122750 36 H 2.452843 7.155880 10.634499 6.078684 6.864678 37 H 4.417753 8.636840 11.407272 6.614361 7.304889 38 H 6.771132 10.732030 12.757806 8.028009 8.818095 39 H 7.120630 9.729208 9.894361 5.846701 7.485847 40 H 4.918505 7.346206 8.078826 3.670882 5.633361 41 H 6.582528 4.511701 2.585917 2.263210 3.717499 42 H 8.834244 4.505995 2.589134 5.989906 6.016350 43 H 7.291702 2.556625 4.508636 5.761144 5.359462 44 H 4.094824 2.295669 6.138467 3.359539 2.079136 45 H 3.531208 3.836597 6.740430 2.705963 2.048108 46 H 4.207430 4.672501 5.544728 2.582346 5.136041 47 H 3.481120 4.401240 6.593754 3.918549 5.940805 48 H 4.619249 3.528299 4.881611 3.307195 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480085 6.441627 0.000000 9 N 9.224135 11.339261 7.628599 0.000000 10 C 1.319563 1.359513 5.767917 10.032465 0.000000 11 C 2.201658 1.320655 5.660898 11.374692 2.088853 12 C 2.435474 3.602588 3.348176 10.005520 3.474940 13 C 3.281382 4.363512 2.969831 10.016513 4.256133 14 C 4.615293 5.856738 2.477463 10.048942 5.712047 15 C 5.708677 6.852984 3.164479 10.350837 6.722458 16 C 4.747655 6.427099 1.301697 8.885676 6.006784 17 C 6.097336 8.073757 2.308074 7.753215 7.414441 18 C 5.302294 7.401662 1.381215 6.860054 6.610110 19 C 8.297727 10.464374 6.488056 1.157923 9.187887 20 C 5.691078 7.916430 2.466482 5.385897 6.925287 21 C 6.608399 8.853004 3.731769 4.830890 7.807055 22 C 7.329995 9.584240 4.877059 3.508247 8.427516 23 C 7.240814 9.463104 5.082479 2.596093 8.245887 24 C 6.413443 8.591928 4.250744 3.508570 7.413560 25 C 5.582663 7.776075 2.869328 4.832121 6.708624 26 C 3.968321 4.256368 4.434252 11.372235 4.565976 27 C 4.311141 4.309562 5.216739 11.585280 4.639798 28 C 5.375133 4.839154 6.565205 12.914005 5.453567 29 C 6.067574 5.298174 7.223705 13.977694 6.132625 30 C 5.829451 5.251080 6.683913 13.809490 6.076254 31 C 4.847117 4.747995 5.348188 12.569065 5.340852 32 H 2.099620 2.152030 6.400591 9.769281 1.080735 33 H 3.229965 2.150778 6.133752 12.302903 3.150000 34 H 3.214263 4.975294 1.978817 8.181451 4.336972 35 H 5.108552 6.101517 3.321220 10.943664 6.142903 36 H 6.973660 8.972680 3.350894 7.706273 8.279786 37 H 6.978619 9.172632 4.068939 5.637102 8.201938 38 H 8.164156 10.401701 5.836390 3.487565 9.233971 39 H 6.665143 8.738325 4.893308 3.488210 7.544430 40 H 5.159696 7.245946 2.520735 5.647924 6.256120 41 H 4.110626 4.391335 4.985264 10.809142 4.449010 42 H 7.004095 6.004901 8.298801 14.987995 6.940491 43 H 6.626227 5.929060 7.431475 14.701878 6.849631 44 H 3.264193 3.971173 4.035085 10.905972 4.128818 45 H 2.521358 4.196575 2.733570 9.136859 3.756061 46 H 5.583218 6.871275 2.968431 9.613104 6.584476 47 H 6.623730 7.853544 3.464592 10.531406 7.699704 48 H 6.029659 6.830774 4.169475 11.308890 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339594 1.550137 0.000000 14 C 4.755011 2.547397 1.559967 0.000000 15 C 5.827201 3.914052 2.551035 1.534590 0.000000 16 C 5.435020 2.956847 2.518803 1.506661 2.483360 17 C 7.216223 4.762533 4.810646 3.914175 4.677945 18 C 6.680774 4.355665 4.268651 3.669755 4.344324 19 C 10.414477 8.933295 8.937007 8.922575 9.254937 20 C 7.408013 5.334069 5.287210 4.936573 5.475501 21 C 8.397063 6.366937 6.524199 6.143353 6.765294 22 C 9.283958 7.446841 7.594082 7.342832 7.879630 23 C 9.285157 7.636690 7.628471 7.536987 7.918425 24 C 8.402546 6.804543 6.607938 6.600019 6.859455 25 C 7.418119 5.607406 5.350950 5.237107 5.548806 26 C 3.205101 2.506558 1.523983 2.531170 3.006521 27 C 3.592644 3.568734 2.536958 3.623771 3.675466 28 C 4.221029 4.698753 3.806972 4.768908 4.683886 29 C 4.521334 5.054382 4.348103 5.121335 5.137514 30 C 4.214365 4.367901 3.843128 4.414494 4.679957 31 C 3.558722 3.090520 2.553833 3.112250 3.643577 32 H 3.132448 4.460835 5.181557 6.618662 7.568245 33 H 1.081515 2.856903 3.537601 4.810532 5.839966 34 H 4.348338 2.645119 1.931032 2.509848 3.072142 35 H 4.877061 2.762450 2.165317 1.092984 2.159909 36 H 8.138740 5.719102 5.868603 4.950111 5.679120 37 H 8.632388 6.514077 6.807141 6.304156 7.042580 38 H 10.122819 8.306501 8.554159 8.274268 8.860726 39 H 8.657526 7.269101 6.957160 7.080295 7.202130 40 H 6.864846 5.127016 4.639080 4.612790 4.771625 41 H 3.905872 3.820640 2.739645 3.875092 3.819104 42 H 5.344975 6.099399 5.431038 6.173130 6.106607 43 H 4.867589 5.044418 4.688193 5.085131 5.397151 44 H 2.736176 1.091211 2.188949 2.810633 4.234439 45 H 3.312053 1.091443 2.178594 2.765427 4.188947 46 H 6.001206 4.198178 2.769848 2.164863 1.091992 47 H 6.785707 4.710426 3.502155 2.169654 1.092017 48 H 5.788061 4.239795 2.812082 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227974 0.000000 21 C 4.715929 3.024290 2.501934 3.721219 1.401042 22 C 5.973085 4.402299 3.774173 2.455047 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789804 24 C 5.539910 4.939344 3.765102 2.455014 2.421146 25 C 4.155701 3.758859 2.487232 3.722156 1.400442 26 C 3.861022 6.236326 5.758851 10.319769 6.777585 27 C 4.886777 7.252646 6.585547 10.596708 7.417954 28 C 6.136827 8.537847 7.935592 11.944015 8.799313 29 C 6.574814 8.974319 8.560676 12.968187 9.573901 30 C 5.854471 8.179278 7.946962 12.750461 9.092532 31 C 4.506558 6.813908 6.585652 11.490660 7.752132 32 H 6.802499 8.040084 7.144445 9.017991 7.252940 33 H 5.688163 7.593767 7.199250 11.311265 8.078006 34 H 2.489644 4.245317 3.229468 7.127388 3.830101 35 H 2.120816 4.259073 4.328705 9.803655 5.703617 36 H 3.488746 1.079877 2.209917 6.601497 2.936579 37 H 4.818100 2.734932 2.724661 4.588577 2.160808 38 H 6.861879 5.068457 4.649430 2.673530 3.405618 39 H 6.185297 5.879594 4.636444 2.673578 3.405806 40 H 3.776259 4.027359 2.685750 4.597609 2.150682 41 H 4.924992 7.180640 6.337442 9.864259 6.984473 42 H 7.639956 10.041064 9.638792 13.993286 10.647322 43 H 6.488252 8.719913 8.630992 13.624790 9.850633 44 H 3.343054 5.069771 4.941502 9.816918 6.063123 45 H 2.571577 3.923243 3.505738 8.053105 4.429448 46 H 2.756874 4.791233 4.174143 8.553926 5.068645 47 H 2.695102 4.494777 4.395875 9.426917 5.581242 48 H 3.437675 5.711767 5.399192 10.229341 6.521017 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086712 9.048671 7.955583 6.740607 27 C 8.739231 9.657333 9.422909 8.216298 7.123893 28 C 10.121138 11.043226 10.791152 9.566203 8.494264 29 C 10.854856 11.876018 11.752684 10.586043 9.433972 30 C 10.305431 11.423974 11.461929 10.391438 9.153735 31 C 8.942458 10.082145 10.175755 9.154211 7.887218 32 H 8.052790 8.508263 8.217854 7.430410 6.913557 33 H 9.089794 10.064377 10.129135 9.234616 8.168054 34 H 5.155264 6.041786 5.873088 4.756933 3.574088 35 H 6.798179 8.069732 8.394622 7.545777 6.169709 36 H 2.924868 4.245394 5.261164 5.279936 4.283619 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392136 2.145338 1.083807 41 H 8.326998 9.130435 8.762339 7.500652 6.509500 42 H 11.934160 12.945726 12.796279 11.610268 10.478420 43 H 11.013352 12.183950 12.307614 11.286257 10.016537 44 H 7.009645 8.170432 8.489886 7.733047 6.498196 45 H 5.364693 6.456068 6.741681 6.029279 4.846773 46 H 6.425455 7.411114 7.280395 6.125293 4.893897 47 H 6.780634 7.934275 8.075930 7.110712 5.798461 48 H 7.825713 8.926552 8.915963 7.805376 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533740 5.463824 6.245581 7.016008 7.070949 33 H 3.044590 3.538503 3.906531 3.883804 3.429581 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742936 4.022164 4.969704 5.021670 4.065926 36 H 7.287375 8.326630 9.605384 10.008471 9.166954 37 H 8.326549 9.166285 10.530241 11.147862 10.474722 38 H 10.060618 10.676248 12.062371 12.863765 12.365110 39 H 8.192256 8.270752 9.572540 10.686811 10.632482 40 H 5.931172 6.198659 7.549502 8.541153 8.353995 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990335 4.917402 4.969034 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347512 3.694323 4.800474 5.516776 5.290123 47 H 4.007647 4.731061 5.656816 5.990290 5.435599 48 H 2.667873 3.178210 3.938820 4.281187 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376794 0.000000 33 H 2.972119 4.165174 0.000000 34 H 4.434431 4.965717 4.924718 0.000000 35 H 2.796605 7.125246 4.720582 3.515373 0.000000 36 H 7.805682 8.861208 8.518251 5.285989 5.201888 37 H 9.093192 8.517681 9.254859 5.684260 6.805406 38 H 11.009678 9.276712 10.904659 7.065805 8.938830 39 H 9.467907 7.465904 9.520526 5.037499 8.088558 40 H 7.143759 6.519630 7.581151 2.783392 5.628342 41 H 3.371838 5.125058 4.127326 3.185700 4.516308 42 H 3.388287 7.774468 4.645818 6.937066 6.028438 43 H 2.134542 7.864254 3.942675 6.556791 4.534055 44 H 2.799575 5.165050 2.694568 3.631039 2.580171 45 H 4.099090 4.604301 3.798737 2.525965 3.094546 46 H 4.288573 7.319563 6.176957 2.624345 3.062927 47 H 4.442128 8.545729 6.759395 3.894327 2.514832 48 H 3.111813 7.776618 5.647046 3.725704 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304765 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294345 4.960116 4.302248 0.000000 40 H 4.753615 4.298164 4.959714 2.479222 0.000000 41 H 8.257412 8.866734 10.172334 7.450382 5.536745 42 H 11.070683 12.230948 13.937813 11.672037 9.566276 43 H 9.655693 11.096932 13.091864 11.581560 9.261106 44 H 5.955812 7.009044 8.973010 8.261497 6.070539 45 H 4.828985 5.474421 7.277489 6.601095 4.538371 46 H 5.804426 6.861094 8.438343 6.353419 4.009240 47 H 5.388544 6.968963 8.867591 7.527460 5.132951 48 H 6.710722 8.105495 9.918271 8.070890 5.680698 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966340 4.506572 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522810 6.479801 6.126916 4.755450 4.377545 47 H 4.896049 6.910792 6.020250 4.915512 4.848512 48 H 3.518272 5.183753 4.622198 4.442344 4.752078 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359062 0.0722496 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929981705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000026 0.000020 -0.000021 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1284 696. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3024 2459. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000183 -0.000002960 -0.000001151 2 9 -0.000000941 -0.000001308 -0.000000260 3 9 0.000001010 0.000002897 0.000000932 4 8 0.000000470 0.000000959 0.000000095 5 7 -0.000001930 0.000000705 0.000000919 6 7 -0.000002222 0.000001387 0.000000975 7 7 -0.000002818 0.000002182 0.000001656 8 7 0.000000519 -0.000000789 -0.000000515 9 7 0.000001280 0.000001315 0.000000156 10 6 -0.000002638 0.000002286 0.000001699 11 6 -0.000002617 0.000001154 0.000001438 12 6 -0.000001324 -0.000000121 0.000000293 13 6 -0.000000168 -0.000000246 0.000000011 14 6 0.000000559 -0.000000969 -0.000000649 15 6 0.000001808 -0.000000881 -0.000000918 16 6 0.000000838 -0.000001706 -0.000000563 17 6 0.000000206 -0.000002714 -0.000001237 18 6 0.000000487 -0.000001481 -0.000000859 19 6 0.000001148 0.000000686 0.000000017 20 6 0.000000617 -0.000000912 -0.000000651 21 6 0.000000173 -0.000001557 -0.000000635 22 6 0.000000284 -0.000000835 -0.000000485 23 6 0.000001066 0.000000176 -0.000000253 24 6 0.000001411 0.000000724 -0.000000003 25 6 0.000001180 0.000000285 -0.000000267 26 6 0.000000023 0.000000337 0.000000222 27 6 0.000000511 0.000001462 0.000000472 28 6 0.000000568 0.000001869 0.000000581 29 6 0.000000143 0.000001154 0.000000474 30 6 -0.000000461 0.000000133 0.000000192 31 6 -0.000000607 -0.000000176 0.000000006 32 1 -0.000002777 0.000002925 0.000002009 33 1 -0.000002630 0.000000858 0.000001067 34 1 0.000000416 0.000000511 0.000000188 35 1 0.000000131 -0.000001681 -0.000000777 36 1 -0.000000053 -0.000003271 -0.000001437 37 1 -0.000000269 -0.000002354 -0.000000859 38 1 0.000000029 -0.000001307 -0.000000537 39 1 0.000001833 0.000001605 0.000000132 40 1 0.000001564 0.000000554 -0.000000174 41 1 0.000000868 0.000002014 0.000000583 42 1 0.000000129 0.000001530 0.000000591 43 1 -0.000000782 -0.000000442 0.000000044 44 1 -0.000001920 -0.000000897 0.000000145 45 1 -0.000001472 -0.000000629 0.000000169 46 1 0.000002312 -0.000000213 -0.000000697 47 1 0.000002290 -0.000001652 -0.000001322 48 1 0.000001939 -0.000000608 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000083 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= 8.28D-11 DEPred=-2.07D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.99191760D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32180 0.67820 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 -0.00000 0.00000 3.27704 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 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-0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11090 0.00000 -0.00000 0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 -0.00000 -0.00000 -0.00000 0.00034 D115 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.969695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947396 6.664821 2 9 0 -2.011683 10.803050 2.889758 3 9 0 2.350267 9.529785 -0.057527 4 8 0 1.107040 8.410698 4.442015 5 7 0 1.134210 11.170564 5.057569 6 7 0 2.182581 10.901268 5.861199 7 7 0 2.702033 12.555246 4.412902 8 7 0 -0.483029 7.355939 6.490642 9 7 0 3.712635 4.225093 12.039492 10 6 0 3.095505 11.755744 5.439670 11 6 0 1.462524 12.152724 4.199069 12 6 0 -0.086755 10.392902 5.137863 13 6 0 -0.045006 9.172793 4.182605 14 6 0 -1.330217 8.307877 4.366044 15 6 0 -1.303477 7.079286 3.446904 16 6 0 -1.463204 7.860774 5.798678 17 6 0 -2.194697 7.255924 8.035762 18 6 0 -0.875983 7.013161 7.769644 19 6 0 2.938061 4.698387 11.320594 20 6 0 0.107490 6.424504 8.696826 21 6 0 -0.142955 6.372179 10.074309 22 6 0 0.779630 5.804004 10.938439 23 6 0 1.975767 5.285860 10.427734 24 6 0 2.242382 5.340247 9.055392 25 6 0 1.310167 5.907510 8.199309 26 6 0 0.060982 9.664508 2.744027 27 6 0 1.175199 9.353320 1.965701 28 6 0 1.265691 9.842705 0.671718 29 6 0 0.286425 10.641195 0.103396 30 6 0 -0.830068 10.957692 0.870891 31 6 0 -0.920390 10.467509 2.162834 32 1 0 4.075850 11.808472 5.891478 33 1 0 0.775060 12.536833 3.457767 34 1 0 0.974047 7.975504 5.303725 35 1 0 -2.195506 8.928122 4.118690 36 1 0 -2.751213 7.051404 8.938312 37 1 0 -1.057023 6.792814 10.479338 38 1 0 0.584453 5.766626 12.004082 39 1 0 3.171362 4.937436 8.667964 40 1 0 1.505793 5.947136 7.134040 41 1 0 1.965573 8.736573 2.373479 42 1 0 0.399760 11.002877 -0.911426 43 1 0 -1.629394 11.578473 0.483744 44 1 0 -0.934984 11.038166 4.903593 45 1 0 -0.171383 10.052852 6.171523 46 1 0 -0.415508 6.478919 3.655511 47 1 0 -2.191307 6.465045 3.611128 48 1 0 -1.283015 7.385914 2.398730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828142 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660592 4.226025 4.800402 0.000000 5 N 5.455235 3.838114 5.507737 2.827809 0.000000 6 N 5.987374 5.141105 6.077862 3.061668 1.348118 7 N 7.641763 5.254453 5.409426 4.440961 2.188837 8 N 2.555512 5.213993 7.458666 2.799591 4.384122 9 N 9.343840 12.639421 13.279070 9.057045 10.180132 10 C 7.260203 5.787318 5.977412 4.017293 2.082093 11 C 6.584102 3.950448 5.078042 3.766717 1.345158 12 C 4.072487 2.987900 5.803114 2.416295 1.449815 13 C 4.022183 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882772 2.440607 3.840129 15 C 3.723275 3.831239 5.624574 2.928054 5.027437 16 C 1.734138 4.173684 7.184936 2.957889 4.272062 17 C 1.716966 6.252756 9.556594 5.014976 5.939332 18 C 2.539539 6.282225 8.832140 4.118082 5.355392 19 C 8.188733 11.525879 12.375361 8.027997 9.185229 20 C 3.984525 7.575263 9.555707 4.800779 6.068232 21 C 4.696683 8.645376 10.901410 6.118887 7.058564 22 C 6.071702 9.877406 11.715785 7.007537 7.969337 23 C 6.755381 10.156782 11.317767 6.807946 8.011032 24 C 6.293532 9.271156 10.030412 5.656847 7.155643 25 C 4.977563 7.949360 9.076234 4.519343 6.131983 26 C 5.240787 2.369273 3.620454 2.355725 2.961841 27 C 6.417432 3.621024 2.346354 2.650531 3.586601 28 C 7.575731 4.072242 1.343883 4.036206 4.584342 29 C 7.801789 3.615427 2.349590 4.946933 5.053989 30 C 6.868850 2.344345 3.607688 4.795049 4.629468 31 C 5.548992 1.353488 4.062822 3.679077 3.618724 32 H 8.065483 6.861432 6.600055 4.739160 3.123391 33 H 6.732130 3.330853 4.886810 4.254873 2.134255 34 H 4.165823 4.768316 5.749156 0.974487 3.208529 35 H 2.834384 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155890 10.634500 6.078690 6.864704 37 H 4.417751 8.636845 11.407286 6.614377 7.304915 38 H 6.771131 10.732026 12.757817 8.028017 8.818096 39 H 7.120632 9.729185 9.894345 5.846675 7.485774 40 H 4.918509 7.346187 8.078809 3.670850 5.633295 41 H 6.582531 4.511701 2.585917 2.263210 3.717502 42 H 8.834249 4.505995 2.589134 5.989905 6.016347 43 H 7.291712 2.556625 4.508636 5.761144 5.359457 44 H 4.094853 2.295668 6.138469 3.359539 2.079136 45 H 3.531242 3.836598 6.740429 2.705962 2.048108 46 H 4.207413 4.672500 5.544722 2.582346 5.136042 47 H 3.481090 4.401242 6.593751 3.918549 5.940805 48 H 4.619232 3.528298 4.881610 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480071 6.441616 0.000000 9 N 9.224082 11.339208 7.628600 0.000000 10 C 1.319563 1.359513 5.767906 10.032408 0.000000 11 C 2.201658 1.320655 5.660887 11.374646 2.088853 12 C 2.435474 3.602588 3.348162 10.005484 3.474940 13 C 3.281379 4.363514 2.969825 10.016500 4.256132 14 C 4.615292 5.856738 2.477464 10.048945 5.712047 15 C 5.708675 6.852986 3.164492 10.350863 6.722457 16 C 4.747659 6.427103 1.301697 8.885677 6.006789 17 C 6.097362 8.073779 2.308074 7.753216 7.414467 18 C 5.302297 7.401663 1.381215 6.860055 6.610112 19 C 8.297679 10.464328 6.488057 1.157923 9.187837 20 C 5.691063 7.916417 2.466482 5.385898 6.925274 21 C 6.608408 8.853011 3.731770 4.830890 7.807066 22 C 7.329989 9.584234 4.877060 3.508247 8.427511 23 C 7.240775 9.463067 5.082480 2.596093 8.245847 24 C 6.413377 8.591868 4.250744 3.508571 7.413492 25 C 5.582605 7.776024 2.869327 4.832121 6.708567 26 C 3.968314 4.256367 4.434249 11.372224 4.565971 27 C 4.311133 4.309564 5.216737 11.585274 4.639792 28 C 5.375124 4.839155 6.565204 12.913999 5.453559 29 C 6.067565 5.298170 7.223703 13.977685 6.132615 30 C 5.829443 5.251072 6.683910 13.809478 6.076245 31 C 4.847110 4.747989 5.348184 12.569052 5.340844 32 H 2.099620 2.152030 6.400580 9.769218 1.080735 33 H 3.229965 2.150778 6.133742 12.302860 3.150000 34 H 3.214254 4.975293 1.978814 8.181443 4.336967 35 H 5.108550 6.101514 3.321219 10.943662 6.142900 36 H 6.973693 8.972709 3.350894 7.706276 8.279820 37 H 6.978656 9.172665 4.068940 5.637102 8.201977 38 H 8.164164 10.401707 5.836390 3.487564 9.233982 39 H 6.665051 8.738240 4.893308 3.488210 7.544333 40 H 5.159612 7.245875 2.520734 5.647924 6.256037 41 H 4.110619 4.391342 4.985262 10.809139 4.449007 42 H 7.004086 6.004896 8.298800 14.987987 6.940480 43 H 6.626219 5.929050 7.431472 14.701864 6.849620 44 H 3.264194 3.971172 4.035069 10.905934 4.128818 45 H 2.521360 4.196575 2.733551 9.136818 3.756063 46 H 5.583215 6.871277 2.968449 9.613139 6.584475 47 H 6.623729 7.853545 3.464607 10.531440 7.699704 48 H 6.029657 6.830775 4.169487 11.308917 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550137 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827204 3.914052 2.551035 1.534591 0.000000 16 C 5.435023 2.956850 2.518804 1.506661 2.483360 17 C 7.216241 4.762548 4.810653 3.914175 4.677937 18 C 6.680773 4.355662 4.268651 3.669756 4.344329 19 C 10.414436 8.933262 8.936995 8.922577 9.254962 20 C 7.407999 5.334054 5.287205 4.936575 5.475514 21 C 8.397066 6.366935 6.524202 6.143355 6.765302 22 C 9.283949 7.446830 7.594081 7.342834 7.879643 23 C 9.285123 7.636662 7.628460 7.536989 7.918447 24 C 8.402493 6.804501 6.607920 6.600021 6.859483 25 C 7.418074 5.607368 5.350932 5.237108 5.548832 26 C 3.205104 2.506558 1.523983 2.531170 3.006520 27 C 3.592653 3.568735 2.536958 3.623770 3.675464 28 C 4.221036 4.698753 3.806972 4.768908 4.683884 29 C 4.521336 5.054382 4.348103 5.121335 5.137512 30 C 4.214363 4.367900 3.843128 4.414494 4.679956 31 C 3.558720 3.090520 2.553833 3.112251 3.643577 32 H 3.132447 4.460835 5.181554 6.618661 7.568243 33 H 1.081515 2.856902 3.537607 4.810534 5.839971 34 H 4.348339 2.645113 1.931031 2.509851 3.072150 35 H 4.877059 2.762449 2.165317 1.092984 2.159909 36 H 8.138764 5.719122 5.868611 4.950110 5.679109 37 H 8.632412 6.514093 6.807153 6.304159 7.042580 38 H 10.122820 8.306498 8.554162 8.274270 8.860736 39 H 8.657455 7.269046 6.957134 7.080296 7.202164 40 H 6.864784 5.126964 4.639053 4.612792 4.771659 41 H 3.905884 3.820641 2.739645 3.875091 3.819102 42 H 5.344977 6.099399 5.431038 6.173130 6.106605 43 H 4.867583 5.044417 4.688193 5.085131 5.397150 44 H 2.736173 1.091211 2.188950 2.810631 4.234438 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001210 4.198178 2.769847 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169655 1.092017 48 H 5.788065 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455014 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861022 6.236331 5.758851 10.319760 6.777581 27 C 4.886776 7.252649 6.585548 10.596703 7.417952 28 C 6.136827 8.537849 7.935593 11.944010 8.799312 29 C 6.574814 8.974322 8.560676 12.968179 9.573899 30 C 5.854472 8.179283 7.946962 12.750450 9.092528 31 C 4.506560 6.813914 6.585652 11.490648 7.752128 32 H 6.802503 8.040112 7.144449 9.017936 7.252928 33 H 5.688165 7.593781 7.199248 11.311227 8.077992 34 H 2.489646 4.245322 3.229469 7.127381 3.830099 35 H 2.120816 4.259073 4.328704 9.803652 5.703616 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734929 2.724660 4.588577 2.160808 38 H 6.861879 5.068456 4.649429 2.673530 3.405618 39 H 6.185298 5.879596 4.636444 2.673578 3.405806 40 H 3.776261 4.027363 2.685751 4.597609 2.150682 41 H 4.924991 7.180642 6.337443 9.864256 6.984473 42 H 7.639957 10.041067 9.638792 13.993279 10.647320 43 H 6.488253 8.719919 8.630993 13.624777 9.850629 44 H 3.343054 5.069785 4.941497 9.816882 6.063106 45 H 2.571580 3.923263 3.505734 8.053066 4.429429 46 H 2.756874 4.791226 4.174151 8.553959 5.068663 47 H 2.695101 4.494762 4.395879 9.426949 5.581257 48 H 3.437675 5.711759 5.399197 10.229367 6.521030 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038287 9.086712 9.048663 7.955568 6.740592 27 C 8.739237 9.657337 9.422905 8.216286 7.123881 28 C 10.121144 11.043230 10.791148 9.566192 8.494254 29 C 10.854859 11.876019 11.752678 10.586031 9.433961 30 C 10.305433 11.423972 11.461921 10.391424 9.153722 31 C 8.942459 10.082142 10.175745 9.154196 7.887205 32 H 8.052805 8.508261 8.217811 7.430335 6.913496 33 H 9.089793 10.064366 10.129104 9.234570 8.168015 34 H 5.155271 6.041789 5.873082 4.756917 3.574070 35 H 6.798177 8.069729 8.394619 7.545775 6.169707 36 H 2.924867 4.245394 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327006 9.130442 8.762337 7.500641 6.509489 42 H 11.934164 12.945728 12.796273 11.610257 10.478410 43 H 11.013353 12.183946 12.307604 11.286242 10.016525 44 H 7.009640 8.170417 8.489855 7.733005 6.498159 45 H 5.364690 6.456053 6.741647 6.029230 4.846727 46 H 6.425469 7.411134 7.280425 6.125330 4.893931 47 H 6.780640 7.934288 8.075958 7.110751 5.798496 48 H 7.825721 8.926566 8.915985 7.805403 6.523571 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463815 6.245569 7.015995 7.070937 33 H 3.044600 3.538521 3.906548 3.883815 3.429585 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287381 8.326634 9.605387 10.008476 9.166960 37 H 8.326560 9.166298 10.530254 11.147873 10.474730 38 H 10.060622 10.676256 12.062378 12.863770 12.365111 39 H 8.192234 8.270733 9.572522 10.686793 10.632462 40 H 5.931150 6.198638 7.549484 8.541136 8.353978 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347509 3.694318 4.800469 5.516771 5.290120 47 H 4.007647 4.731060 5.656815 5.990289 5.435600 48 H 2.667873 3.178210 3.938819 4.281186 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972122 4.165173 0.000000 34 H 4.434431 4.965710 4.924722 0.000000 35 H 2.796606 7.125243 4.720580 3.515374 0.000000 36 H 7.805690 8.861245 8.518269 5.285995 5.201888 37 H 9.093201 8.517726 9.254877 5.684274 6.805405 38 H 11.009678 9.276727 10.904656 7.065813 8.938828 39 H 9.467885 7.465795 9.520464 5.037475 8.088556 40 H 7.143740 6.519541 7.581099 2.783358 5.628341 41 H 3.371838 5.125051 4.127345 3.185701 4.516307 42 H 3.388287 7.774453 4.645828 6.937066 6.028438 43 H 2.134542 7.864242 3.942673 6.556791 4.534057 44 H 2.799575 5.165051 2.694563 3.631034 2.580169 45 H 4.099090 4.604304 3.798735 2.525957 3.094546 46 H 4.288571 7.319561 6.176963 2.624354 3.062927 47 H 4.442129 8.545727 6.759399 3.894333 2.514833 48 H 3.111812 7.776615 5.647053 3.725713 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753620 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866749 10.172345 7.450363 5.536723 42 H 11.070687 12.230959 13.937818 11.672020 9.566260 43 H 9.655701 11.096939 13.091863 11.581541 9.261090 44 H 5.955830 7.009054 8.973002 8.261445 6.070492 45 H 4.829010 5.474439 7.277483 6.601033 4.538311 46 H 5.804416 6.861100 8.438360 6.353463 4.009283 47 H 5.388525 6.968955 8.867598 7.527509 5.132999 48 H 6.710711 8.105496 9.918282 8.070924 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522805 6.479796 6.126914 4.755449 4.377546 47 H 4.896046 6.910791 6.020251 4.915511 4.848512 48 H 3.518273 5.183752 4.622197 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933975025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000019 -0.000014 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 489. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 489. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000054 -0.000002936 -0.000001236 2 9 -0.000000983 -0.000001316 -0.000000255 3 9 0.000001055 0.000002897 0.000000897 4 8 0.000000451 0.000000843 0.000000215 5 7 -0.000001951 0.000000791 0.000000862 6 7 -0.000002102 0.000001380 0.000001102 7 7 -0.000002902 0.000002224 0.000001651 8 7 0.000000537 -0.000000895 -0.000000442 9 7 0.000001290 0.000001243 0.000000161 10 6 -0.000002634 0.000002212 0.000001752 11 6 -0.000002614 0.000001157 0.000001286 12 6 -0.000001452 -0.000000248 0.000000306 13 6 -0.000000086 0.000000005 0.000000024 14 6 0.000000565 -0.000001072 -0.000000653 15 6 0.000001835 -0.000000887 -0.000000897 16 6 0.000000555 -0.000001621 -0.000000713 17 6 0.000000262 -0.000002672 -0.000001157 18 6 0.000000475 -0.000001531 -0.000000785 19 6 0.000001183 0.000000734 0.000000042 20 6 0.000000624 -0.000000907 -0.000000638 21 6 0.000000196 -0.000001484 -0.000000689 22 6 0.000000303 -0.000000854 -0.000000443 23 6 0.000000962 0.000000202 -0.000000217 24 6 0.000001379 0.000000731 -0.000000133 25 6 0.000001150 0.000000228 -0.000000255 26 6 -0.000000006 0.000000381 0.000000158 27 6 0.000000488 0.000001485 0.000000480 28 6 0.000000502 0.000001874 0.000000641 29 6 0.000000112 0.000001178 0.000000454 30 6 -0.000000432 0.000000116 0.000000174 31 6 -0.000000473 -0.000000269 0.000000026 32 1 -0.000002788 0.000002947 0.000002017 33 1 -0.000002581 0.000000826 0.000001074 34 1 0.000000484 0.000000567 0.000000093 35 1 0.000000113 -0.000001716 -0.000000764 36 1 -0.000000002 -0.000003293 -0.000001396 37 1 -0.000000272 -0.000002304 -0.000000858 38 1 0.000000046 -0.000001303 -0.000000543 39 1 0.000001850 0.000001565 0.000000134 40 1 0.000001546 0.000000549 -0.000000168 41 1 0.000000862 0.000002037 0.000000590 42 1 0.000000126 0.000001520 0.000000596 43 1 -0.000000809 -0.000000449 0.000000040 44 1 -0.000001852 -0.000000915 0.000000159 45 1 -0.000001476 -0.000000575 0.000000151 46 1 0.000002276 -0.000000193 -0.000000718 47 1 0.000002292 -0.000001637 -0.000001324 48 1 0.000001951 -0.000000614 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 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= -7.46D-11 DEPred=-4.97D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.10379449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 -0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12096 0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 -0.00000 -0.00000 -3.11258 D5 1.23657 -0.00000 0.00000 -0.00001 -0.00001 1.23657 D6 -0.88327 -0.00000 0.00000 -0.00001 -0.00001 -0.88327 D7 -2.98144 0.00000 0.00000 -0.00001 -0.00001 -2.98144 D8 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 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3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.084904D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947372 6.664812 2 9 0 -2.011677 10.803062 2.889768 3 9 0 2.350257 9.529780 -0.057534 4 8 0 1.107035 8.410686 4.442008 5 7 0 1.134221 11.170551 5.057572 6 7 0 2.182595 10.901244 5.861192 7 7 0 2.702046 12.555232 4.412906 8 7 0 -0.483032 7.355940 6.490641 9 7 0 3.712646 4.225134 12.039504 10 6 0 3.095521 11.755719 5.439664 11 6 0 1.462534 12.152717 4.199078 12 6 0 -0.086747 10.392893 5.137867 13 6 0 -0.045007 9.172788 4.182604 14 6 0 -1.330222 8.307878 4.366042 15 6 0 -1.303492 7.079291 3.446897 16 6 0 -1.463209 7.860769 5.798675 17 6 0 -2.194706 7.255901 8.035753 18 6 0 -0.875988 7.013153 7.769639 19 6 0 2.938069 4.698419 11.320603 20 6 0 0.107488 6.424504 8.696825 21 6 0 -0.142967 6.372166 10.074305 22 6 0 0.779621 5.804001 10.938439 23 6 0 1.975772 5.285880 10.427739 24 6 0 2.242396 5.340281 9.055399 25 6 0 1.310177 5.907534 8.199313 26 6 0 0.060980 9.664508 2.744028 27 6 0 1.175193 9.353316 1.965697 28 6 0 1.265686 9.842704 0.671716 29 6 0 0.286422 10.641203 0.103399 30 6 0 -0.830066 10.957704 0.870899 31 6 0 -0.920388 10.467517 2.162840 32 1 0 4.075869 11.808438 5.891466 33 1 0 0.775066 12.536836 3.457785 34 1 0 0.974044 7.975494 5.303719 35 1 0 -2.195508 8.928130 4.118693 36 1 0 -2.751224 7.051373 8.938299 37 1 0 -1.057045 6.792782 10.479330 38 1 0 0.584436 5.766613 12.004080 39 1 0 3.171385 4.937488 8.667976 40 1 0 1.505811 5.947169 7.134046 41 1 0 1.965565 8.736562 2.373471 42 1 0 0.399758 11.002888 -0.911421 43 1 0 -1.629389 11.578492 0.483756 44 1 0 -0.934975 11.038162 4.903602 45 1 0 -0.171374 10.052840 6.171525 46 1 0 -0.415524 6.478919 3.655498 47 1 0 -2.191324 6.465054 3.611122 48 1 0 -1.283031 7.385923 2.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828151 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660596 4.226025 4.800401 0.000000 5 N 5.455253 3.838111 5.507738 2.827811 0.000000 6 N 5.987394 5.141101 6.077857 3.061665 1.348118 7 N 7.641781 5.254448 5.409431 4.440964 2.188837 8 N 2.555513 5.213990 7.458666 2.799589 4.384114 9 N 9.343841 12.639410 13.279070 9.057041 10.180102 10 C 7.260223 5.787313 5.977408 4.017292 2.082093 11 C 6.584118 3.950443 5.078050 3.766722 1.345158 12 C 4.072504 2.987899 5.803115 2.416295 1.449815 13 C 4.022190 2.863042 4.882980 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723264 3.831239 5.624572 2.928054 5.027438 16 C 1.734138 4.173685 7.184936 2.957889 4.272064 17 C 1.716966 6.252760 9.556594 5.014979 5.939344 18 C 2.539539 6.282224 8.832141 4.118083 5.355391 19 C 8.188734 11.525868 12.375362 8.027993 9.185201 20 C 3.984525 7.575258 9.555707 4.800778 6.068221 21 C 4.696682 8.645374 10.901415 6.118892 7.058564 22 C 6.071701 9.877401 11.715790 7.007540 7.969329 23 C 6.755381 10.156773 11.317768 6.807942 8.011008 24 C 6.293533 9.271145 10.030408 5.656837 7.155608 25 C 4.977564 7.949350 9.076230 4.519333 6.131953 26 C 5.240792 2.369273 3.620454 2.355725 2.961841 27 C 6.417434 3.621024 2.346354 2.650531 3.586602 28 C 7.575733 4.072242 1.343883 4.036205 4.584342 29 C 7.801793 3.615427 2.349590 4.946933 5.053988 30 C 6.868855 2.344345 3.607688 4.795048 4.629466 31 C 5.548998 1.353488 4.062822 3.679077 3.618722 32 H 8.065504 6.861428 6.600047 4.739158 3.123391 33 H 6.732144 3.330848 4.886826 4.254882 2.134255 34 H 4.165828 4.768316 5.749157 0.974487 3.208526 35 H 2.834385 2.249316 6.202163 3.358433 4.122747 36 H 2.452842 7.155895 10.634501 6.078695 6.864718 37 H 4.417749 8.636847 11.407295 6.614387 7.304928 38 H 6.771129 10.732022 12.757824 8.028023 8.818094 39 H 7.120634 9.729171 9.894338 5.846660 7.485728 40 H 4.918512 7.346176 8.078800 3.670831 5.633253 41 H 6.582532 4.511701 2.585917 2.263209 3.717504 42 H 8.834251 4.505995 2.589134 5.989905 6.016346 43 H 7.291718 2.556625 4.508636 5.761144 5.359454 44 H 4.094869 2.295667 6.138471 3.359539 2.079135 45 H 3.531263 3.836597 6.740429 2.705962 2.048108 46 H 4.207403 4.672500 5.544719 2.582346 5.136043 47 H 3.481072 4.401244 6.593750 3.918549 5.940806 48 H 4.619222 3.528298 4.881609 3.307199 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480062 6.441610 0.000000 9 N 9.224046 11.339173 7.628600 0.000000 10 C 1.319563 1.359513 5.767898 10.032370 0.000000 11 C 2.201658 1.320655 5.660879 11.374615 2.088853 12 C 2.435475 3.602588 3.348152 10.005460 3.474940 13 C 3.281376 4.363515 2.969821 10.016492 4.256130 14 C 4.615290 5.856739 2.477465 10.048946 5.712046 15 C 5.708673 6.852987 3.164501 10.350881 6.722456 16 C 4.747661 6.427105 1.301697 8.885677 6.006791 17 C 6.097377 8.073791 2.308074 7.753217 7.414481 18 C 5.302297 7.401663 1.381215 6.860055 6.610113 19 C 8.297647 10.464296 6.488057 1.157923 9.187803 20 C 5.691053 7.916408 2.466482 5.385898 6.925264 21 C 6.608412 8.853013 3.731770 4.830890 7.807070 22 C 7.329983 9.584227 4.877060 3.508247 8.427506 23 C 7.240748 9.463042 5.082480 2.596094 8.245820 24 C 6.413333 8.591830 4.250744 3.508571 7.413448 25 C 5.582567 7.775992 2.869327 4.832122 6.708530 26 C 3.968310 4.256367 4.434247 11.372217 4.565967 27 C 4.311127 4.309567 5.216736 11.585271 4.639789 28 C 5.375118 4.839157 6.565203 12.913997 5.453554 29 C 6.067559 5.298168 7.223702 13.977680 6.132610 30 C 5.829438 5.251069 6.683909 13.809471 6.076239 31 C 4.847106 4.747986 5.348182 12.569043 5.340839 32 H 2.099620 2.152030 6.400572 9.769176 1.080735 33 H 3.229964 2.150778 6.133735 12.302832 3.150000 34 H 3.214247 4.975293 1.978813 8.181438 4.336963 35 H 5.108549 6.101513 3.321218 10.943660 6.142899 36 H 6.973713 8.972725 3.350893 7.706277 8.279840 37 H 6.978677 9.172682 4.068941 5.637101 8.201999 38 H 8.164166 10.401708 5.836391 3.487564 9.233985 39 H 6.664992 8.738187 4.893308 3.488211 7.544271 40 H 5.159559 7.245831 2.520734 5.647924 6.255986 41 H 4.110614 4.391348 4.985262 10.809139 4.449005 42 H 7.004080 6.004894 8.298799 14.987983 6.940474 43 H 6.626214 5.929044 7.431470 14.701855 6.849614 44 H 3.264195 3.971171 4.035059 10.905908 4.128819 45 H 2.521362 4.196575 2.733539 9.136790 3.756064 46 H 5.583213 6.871279 2.968460 9.613163 6.584474 47 H 6.623728 7.853546 3.464617 10.531464 7.699703 48 H 6.029655 6.830777 4.169494 11.308935 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956851 2.518805 1.506661 2.483360 17 C 7.216251 4.762557 4.810657 3.914174 4.677932 18 C 6.680772 4.355660 4.268650 3.669756 4.344333 19 C 10.414408 8.933240 8.936988 8.922579 9.254979 20 C 7.407989 5.334043 5.287202 4.936576 5.475522 21 C 8.397065 6.366933 6.524203 6.143356 6.765307 22 C 9.283940 7.446822 7.594079 7.342835 7.879652 23 C 9.285100 7.636643 7.628454 7.536990 7.918462 24 C 8.402460 6.804473 6.607909 6.600022 6.859502 25 C 7.418046 5.607343 5.350921 5.237109 5.548849 26 C 3.205107 2.506558 1.523983 2.531170 3.006519 27 C 3.592660 3.568736 2.536958 3.623769 3.675462 28 C 4.221042 4.698754 3.806972 4.768907 4.683883 29 C 4.521338 5.054382 4.348103 5.121335 5.137512 30 C 4.214362 4.367900 3.843128 4.414494 4.679956 31 C 3.558719 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181552 6.618660 7.568241 33 H 1.081515 2.856902 3.537612 4.810536 5.839976 34 H 4.348339 2.645110 1.931030 2.509852 3.072155 35 H 4.877058 2.762448 2.165316 1.092984 2.159909 36 H 8.138777 5.719133 5.868616 4.950110 5.679102 37 H 8.632425 6.514101 6.807159 6.304160 7.042581 38 H 10.122817 8.306493 8.554163 8.274271 8.860743 39 H 8.657410 7.269012 6.957119 7.080298 7.202187 40 H 6.864746 5.126932 4.639036 4.612794 4.771681 41 H 3.905893 3.820642 2.739645 3.875090 3.819100 42 H 5.344979 6.099399 5.431038 6.173129 6.106604 43 H 4.867581 5.044417 4.688193 5.085132 5.397150 44 H 2.736171 1.091211 2.188950 2.810630 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001214 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092017 48 H 5.788068 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758862 2.487233 3.722156 1.400442 26 C 3.861023 6.236334 5.758851 10.319754 6.777579 27 C 4.886776 7.252651 6.585548 10.596700 7.417952 28 C 6.136827 8.537851 7.935593 11.944008 8.799312 29 C 6.574815 8.974324 8.560676 12.968175 9.573898 30 C 5.854473 8.179286 7.946962 12.750444 9.092526 31 C 4.506561 6.813917 6.585651 11.490640 7.752125 32 H 6.802506 8.040129 7.144451 9.017898 7.252919 33 H 5.688167 7.593788 7.199246 11.311202 8.077983 34 H 2.489647 4.245326 3.229471 7.127377 3.830098 35 H 2.120816 4.259073 4.328704 9.803651 5.703614 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818101 2.734926 2.724660 4.588577 2.160809 38 H 6.861879 5.068454 4.649429 2.673531 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776262 4.027366 2.685752 4.597608 2.150682 41 H 4.924990 7.180644 6.337444 9.864256 6.984473 42 H 7.639957 10.041069 9.638792 13.993276 10.647319 43 H 6.488255 8.719922 8.630992 13.624769 9.850626 44 H 3.343054 5.069792 4.941492 9.816859 6.063094 45 H 2.571581 3.923275 3.505730 8.053040 4.429415 46 H 2.756875 4.791223 4.174157 8.553982 5.068676 47 H 2.695100 4.494753 4.395883 9.426970 5.581268 48 H 3.437675 5.711755 5.399201 10.229384 6.521038 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038288 9.086712 9.048659 7.955559 6.740584 27 C 8.739240 9.657339 9.422903 8.216279 7.123875 28 C 10.121147 11.043232 10.791147 9.566187 8.494248 29 C 10.854862 11.876020 11.752675 10.586024 9.433955 30 C 10.305433 11.423971 11.461915 10.391415 9.153715 31 C 8.942459 10.082140 10.175739 9.154186 7.887196 32 H 8.052812 8.508257 8.217782 7.430286 6.913456 33 H 9.089790 10.064357 10.129083 9.234541 8.167991 34 H 5.155275 6.041791 5.873079 4.756907 3.574060 35 H 6.798176 8.069727 8.394618 7.545774 6.169706 36 H 2.924865 4.245393 5.261167 5.279942 4.283625 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327012 9.130447 8.762337 7.500635 6.509483 42 H 11.934166 12.945729 12.796271 11.610251 10.478405 43 H 11.013352 12.183943 12.307597 11.286234 10.016518 44 H 7.009634 8.170406 8.489834 7.732978 6.498135 45 H 5.364686 6.456043 6.741624 6.029198 4.846697 46 H 6.425478 7.411148 7.280445 6.125355 4.893953 47 H 6.780644 7.934298 8.075977 7.110776 5.798520 48 H 7.825727 8.926575 8.916000 7.805422 6.523587 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463809 6.245561 7.015986 7.070930 33 H 3.044608 3.538535 3.906563 3.883825 3.429590 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021671 4.065928 36 H 7.287384 8.326636 9.605389 10.008478 9.166963 37 H 8.326566 9.166306 10.530262 11.147879 10.474734 38 H 10.060624 10.676261 12.062383 12.863772 12.365110 39 H 8.192221 8.270722 9.572513 10.686783 10.632451 40 H 5.931138 6.198626 7.549474 8.541127 8.353968 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347508 3.694315 4.800466 5.516769 5.290118 47 H 4.007647 4.731059 5.656814 5.990289 5.435600 48 H 2.667874 3.178209 3.938818 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434431 4.965705 4.924724 0.000000 35 H 2.796606 7.125241 4.720579 3.515375 0.000000 36 H 7.805694 8.861267 8.518278 5.286000 5.201888 37 H 9.093205 8.517753 9.254885 5.684284 6.805403 38 H 11.009677 9.276734 10.904651 7.065818 8.938825 39 H 9.467873 7.465725 9.520427 5.037460 8.088555 40 H 7.143730 6.519484 7.581068 2.783338 5.628342 41 H 3.371838 5.125046 4.127361 3.185702 4.516306 42 H 3.388287 7.774444 4.645838 6.937066 6.028439 43 H 2.134542 7.864234 3.942674 6.556791 4.534058 44 H 2.799576 5.165051 2.694559 3.631030 2.580167 45 H 4.099090 4.604305 3.798733 2.525952 3.094546 46 H 4.288570 7.319559 6.176970 2.624361 3.062927 47 H 4.442129 8.545726 6.759402 3.894338 2.514834 48 H 3.111812 7.776612 5.647059 3.725719 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304753 0.000000 38 H 4.709166 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753624 4.298165 4.959714 2.479220 0.000000 41 H 8.257417 8.866759 10.172352 7.450353 5.536710 42 H 11.070689 12.230964 13.937821 11.672011 9.566252 43 H 9.655704 11.096941 13.091861 11.581529 9.261081 44 H 5.955840 7.009059 8.972994 8.261411 6.070463 45 H 4.829024 5.474448 7.277477 6.600994 4.538273 46 H 5.804411 6.861104 8.438372 6.353492 4.009312 47 H 5.388514 6.968952 8.867604 7.527541 5.133030 48 H 6.710705 8.105497 9.918289 8.070946 5.680750 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966343 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522802 6.479794 6.126913 4.755448 4.377546 47 H 4.896045 6.910791 6.020253 4.915510 4.848513 48 H 3.518272 5.183751 4.622197 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722500 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936351832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000013 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2863 2408. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 -0.000002962 -0.000001221 2 9 -0.000000972 -0.000001343 -0.000000273 3 9 0.000001041 0.000002918 0.000000922 4 8 0.000000460 0.000000855 0.000000255 5 7 -0.000001954 0.000000721 0.000000932 6 7 -0.000002123 0.000001405 0.000001120 7 7 -0.000002879 0.000002163 0.000001760 8 7 0.000000571 -0.000000899 -0.000000610 9 7 0.000001214 0.000001253 0.000000086 10 6 -0.000002666 0.000002313 0.000001677 11 6 -0.000002497 0.000001148 0.000001200 12 6 -0.000001380 -0.000000265 0.000000310 13 6 -0.000000145 -0.000000005 0.000000018 14 6 0.000000516 -0.000001126 -0.000000619 15 6 0.000001846 -0.000000830 -0.000000850 16 6 0.000000468 -0.000001583 -0.000000762 17 6 0.000000094 -0.000002617 -0.000001079 18 6 0.000000423 -0.000001493 -0.000000817 19 6 0.000001408 0.000000630 0.000000253 20 6 0.000000646 -0.000000945 -0.000000483 21 6 0.000000185 -0.000001404 -0.000000663 22 6 0.000000222 -0.000000819 -0.000000432 23 6 0.000000854 0.000000244 -0.000000314 24 6 0.000001404 0.000000709 -0.000000231 25 6 0.000001188 0.000000154 -0.000000298 26 6 -0.000000031 0.000000413 0.000000187 27 6 0.000000562 0.000001481 0.000000434 28 6 0.000000542 0.000001854 0.000000608 29 6 0.000000077 0.000001196 0.000000460 30 6 -0.000000422 0.000000091 0.000000161 31 6 -0.000000541 -0.000000227 0.000000023 32 1 -0.000002830 0.000002954 0.000002014 33 1 -0.000002609 0.000000826 0.000001021 34 1 0.000000505 0.000000557 0.000000095 35 1 0.000000129 -0.000001750 -0.000000765 36 1 0.000000048 -0.000003308 -0.000001381 37 1 -0.000000255 -0.000002278 -0.000000873 38 1 0.000000062 -0.000001308 -0.000000514 39 1 0.000001850 0.000001544 0.000000145 40 1 0.000001526 0.000000560 -0.000000197 41 1 0.000000872 0.000002042 0.000000607 42 1 0.000000126 0.000001513 0.000000595 43 1 -0.000000811 -0.000000466 0.000000044 44 1 -0.000001881 -0.000000898 0.000000134 45 1 -0.000001488 -0.000000575 0.000000188 46 1 0.000002280 -0.000000205 -0.000000723 47 1 0.000002302 -0.000001626 -0.000001326 48 1 0.000001962 -0.000000613 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000045 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= 2.09D-11 DEPred=-4.08D-12 R=-5.12D+00 Trust test=-5.12D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.58884043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 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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 0.000040 0.000004 NO Predicted change in Energy=-1.920540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947425 6.664832 2 9 0 -2.011691 10.803035 2.889746 3 9 0 2.350278 9.529793 -0.057521 4 8 0 1.107044 8.410711 4.442022 5 7 0 1.134198 11.170577 5.057568 6 7 0 2.182562 10.901292 5.861208 7 7 0 2.702019 12.555263 4.412904 8 7 0 -0.483026 7.355935 6.490642 9 7 0 3.712624 4.225048 12.039480 10 6 0 3.095486 11.755770 5.439681 11 6 0 1.462514 12.152733 4.199064 12 6 0 -0.086765 10.392910 5.137858 13 6 0 -0.045006 9.172798 4.182605 14 6 0 -1.330212 8.307874 4.366044 15 6 0 -1.303461 7.079279 3.446911 16 6 0 -1.463199 7.860778 5.798681 17 6 0 -2.194686 7.255952 8.035773 18 6 0 -0.875977 7.013171 7.769648 19 6 0 2.938054 4.698352 11.320585 20 6 0 0.107493 6.424504 8.696827 21 6 0 -0.142940 6.372198 10.074313 22 6 0 0.779642 5.804012 10.938440 23 6 0 1.975763 5.285837 10.427728 24 6 0 2.242367 5.340206 9.055383 25 6 0 1.310154 5.907480 8.199303 26 6 0 0.060983 9.664508 2.744026 27 6 0 1.175205 9.353326 1.965704 28 6 0 1.265698 9.842706 0.671720 29 6 0 0.286427 10.641186 0.103391 30 6 0 -0.830071 10.957678 0.870882 31 6 0 -0.920393 10.467499 2.162826 32 1 0 4.075826 11.808506 5.891498 33 1 0 0.775054 12.536833 3.457753 34 1 0 0.974050 7.975514 5.303730 35 1 0 -2.195504 8.928113 4.118685 36 1 0 -2.751199 7.051445 8.938328 37 1 0 -1.056995 6.792857 10.479347 38 1 0 0.584474 5.766649 12.004085 39 1 0 3.171334 4.937372 8.667950 40 1 0 1.505770 5.947091 7.134032 41 1 0 1.965583 8.736587 2.373487 42 1 0 0.399763 11.002865 -0.911431 43 1 0 -1.629401 11.578451 0.483730 44 1 0 -0.934996 11.038169 4.903581 45 1 0 -0.171397 10.052864 6.171519 46 1 0 -0.415489 6.478919 3.655523 47 1 0 -2.191288 6.465034 3.611134 48 1 0 -1.282996 7.385902 2.398735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828130 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660586 4.226025 4.800402 0.000000 5 N 5.455210 3.838119 5.507736 2.827807 0.000000 6 N 5.987346 5.141109 6.077869 3.061670 1.348118 7 N 7.641739 5.254462 5.409426 4.440957 2.188837 8 N 2.555513 5.213997 7.458667 2.799593 4.384132 9 N 9.343840 12.639435 13.279071 9.057052 10.180165 10 C 7.260176 5.787325 5.977419 4.017293 2.082093 11 C 6.584080 3.950455 5.078036 3.766711 1.345158 12 C 4.072465 2.987901 5.803113 2.416295 1.449815 13 C 4.022174 2.863042 4.882981 1.405451 2.479355 14 C 2.842615 2.978204 5.882773 2.440607 3.840129 15 C 3.723289 3.831237 5.624578 2.928053 5.027437 16 C 1.734137 4.173682 7.184937 2.957888 4.272060 17 C 1.716966 6.252750 9.556593 5.014972 5.939315 18 C 2.539539 6.282226 8.832139 4.118081 5.355391 19 C 8.188733 11.525891 12.375362 8.028003 9.185259 20 C 3.984525 7.575267 9.555706 4.800780 6.068241 21 C 4.696683 8.645378 10.901404 6.118881 7.058559 22 C 6.071702 9.877411 11.715780 7.007533 7.969341 23 C 6.755380 10.156793 11.317768 6.807950 8.011056 24 C 6.293531 9.271170 10.030419 5.656859 7.155683 25 C 4.977562 7.949372 9.076241 4.519356 6.132018 26 C 5.240781 2.369273 3.620454 2.355725 2.961843 27 C 6.417429 3.621024 2.346354 2.650532 3.586601 28 C 7.575729 4.072242 1.343883 4.036206 4.584343 29 C 7.801786 3.615427 2.349590 4.946933 5.053992 30 C 6.868844 2.344345 3.607687 4.795049 4.629472 31 C 5.548984 1.353488 4.062822 3.679078 3.618728 32 H 8.065455 6.861440 6.600066 4.739162 3.123391 33 H 6.732112 3.330861 4.886795 4.254866 2.134256 34 H 4.165817 4.768317 5.749156 0.974487 3.208531 35 H 2.834382 2.249313 6.202165 3.358433 4.122749 36 H 2.452843 7.155882 10.634499 6.078685 6.864682 37 H 4.417752 8.636841 11.407275 6.614364 7.304892 38 H 6.771132 10.732029 12.757808 8.028010 8.818092 39 H 7.120631 9.729203 9.894358 5.846696 7.485829 40 H 4.918506 7.346202 8.078823 3.670875 5.633345 41 H 6.582529 4.511701 2.585917 2.263210 3.717499 42 H 8.834245 4.505995 2.589134 5.989906 6.016350 43 H 7.291705 2.556625 4.508636 5.761144 5.359462 44 H 4.094831 2.295668 6.138466 3.359539 2.079136 45 H 3.531214 3.836597 6.740430 2.705964 2.048108 46 H 4.207426 4.672500 5.544728 2.582346 5.136041 47 H 3.481113 4.401239 6.593755 3.918550 5.940805 48 H 4.619245 3.528298 4.881613 3.307197 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480079 6.441624 0.000000 9 N 9.224118 11.339244 7.628600 0.000000 10 C 1.319563 1.359513 5.767913 10.032446 0.000000 11 C 2.201658 1.320655 5.660895 11.374678 2.088853 12 C 2.435474 3.602588 3.348173 10.005511 3.474939 13 C 3.281381 4.363513 2.969829 10.016511 4.256133 14 C 4.615292 5.856739 2.477464 10.048944 5.712047 15 C 5.708676 6.852986 3.164483 10.350845 6.722458 16 C 4.747654 6.427099 1.301697 8.885677 6.006784 17 C 6.097339 8.073759 2.308074 7.753216 7.414444 18 C 5.302292 7.401660 1.381215 6.860055 6.610107 19 C 8.297712 10.464359 6.488057 1.157923 9.187870 20 C 5.691071 7.916424 2.466482 5.385898 6.925280 21 C 6.608397 8.853001 3.731769 4.830891 7.807052 22 C 7.329989 9.584234 4.877059 3.508248 8.427509 23 C 7.240801 9.463091 5.082480 2.596094 8.245873 24 C 6.413424 8.591911 4.250744 3.508571 7.413540 25 C 5.582646 7.776060 2.869328 4.832122 6.708607 26 C 3.968320 4.256370 4.434252 11.372233 4.565976 27 C 4.311139 4.309564 5.216739 11.585279 4.639798 28 C 5.375131 4.839157 6.565205 12.914004 5.453567 29 C 6.067573 5.298176 7.223704 13.977692 6.132625 30 C 5.829451 5.251081 6.683913 13.809488 6.076255 31 C 4.847116 4.747997 5.348188 12.569063 5.340852 32 H 2.099620 2.152030 6.400586 9.769260 1.080735 33 H 3.229965 2.150778 6.133750 12.302891 3.150000 34 H 3.214259 4.975293 1.978816 8.181449 4.336969 35 H 5.108550 6.101517 3.321220 10.943664 6.142902 36 H 6.973664 8.972684 3.350893 7.706275 8.279790 37 H 6.978623 9.172635 4.068939 5.637103 8.201941 38 H 8.164153 10.401697 5.836390 3.487565 9.233968 39 H 6.665119 8.738303 4.893309 3.488210 7.544404 40 H 5.159674 7.245928 2.520735 5.647925 6.256099 41 H 4.110624 4.391337 4.985263 10.809142 4.449010 42 H 7.004094 6.004903 8.298801 14.987993 6.940491 43 H 6.626227 5.929061 7.431474 14.701875 6.849631 44 H 3.264193 3.971173 4.035082 10.905964 4.128818 45 H 2.521358 4.196575 2.733566 9.136850 3.756061 46 H 5.583216 6.871276 2.968436 9.613115 6.584476 47 H 6.623729 7.853545 3.464596 10.531416 7.699704 48 H 6.029659 6.830777 4.169479 11.308899 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339596 1.550137 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827202 3.914052 2.551035 1.534590 0.000000 16 C 5.435021 2.956848 2.518803 1.506661 2.483361 17 C 7.216226 4.762536 4.810647 3.914175 4.677943 18 C 6.680772 4.355664 4.268651 3.669755 4.344326 19 C 10.414465 8.933287 8.937005 8.922577 9.254945 20 C 7.408007 5.334065 5.287209 4.936574 5.475505 21 C 8.397060 6.366935 6.524199 6.143353 6.765297 22 C 9.283952 7.446838 7.594081 7.342833 7.879634 23 C 9.285146 7.636683 7.628468 7.536988 7.918432 24 C 8.402531 6.804533 6.607934 6.600020 6.859463 25 C 7.418107 5.607397 5.350946 5.237107 5.548814 26 C 3.205103 2.506558 1.523983 2.531170 3.006520 27 C 3.592648 3.568734 2.536958 3.623771 3.675466 28 C 4.221032 4.698752 3.806972 4.768909 4.683887 29 C 4.521337 5.054382 4.348103 5.121336 5.137514 30 C 4.214368 4.367900 3.843128 4.414494 4.679957 31 C 3.558724 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181557 6.618662 7.568245 33 H 1.081515 2.856903 3.537604 4.810534 5.839969 34 H 4.348338 2.645117 1.931032 2.509849 3.072145 35 H 4.877061 2.762449 2.165317 1.092984 2.159909 36 H 8.138743 5.719105 5.868604 4.950111 5.679118 37 H 8.632390 6.514079 6.807143 6.304157 7.042581 38 H 10.122815 8.306499 8.554160 8.274268 8.860730 39 H 8.657508 7.269089 6.957154 7.080296 7.202140 40 H 6.864831 5.127005 4.639074 4.612791 4.771635 41 H 3.905875 3.820640 2.739645 3.875093 3.819105 42 H 5.344978 6.099398 5.431038 6.173130 6.106607 43 H 4.867591 5.044417 4.688193 5.085131 5.397150 44 H 2.736175 1.091211 2.188949 2.810632 4.234438 45 H 3.312053 1.091443 2.178594 2.765426 4.188946 46 H 6.001208 4.198178 2.769848 2.164863 1.091992 47 H 6.785709 4.710426 3.502155 2.169654 1.092017 48 H 5.788064 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024290 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195714 4.263976 1.438171 2.789805 24 C 5.539911 4.939344 3.765102 2.455015 2.421146 25 C 4.155701 3.758859 2.487232 3.722156 1.400442 26 C 3.861022 6.236327 5.758851 10.319768 6.777584 27 C 4.886777 7.252647 6.585548 10.596707 7.417953 28 C 6.136827 8.537847 7.935592 11.944014 8.799312 29 C 6.574815 8.974320 8.560676 12.968186 9.573901 30 C 5.854472 8.179279 7.946962 12.750459 9.092531 31 C 4.506559 6.813910 6.585652 11.490658 7.752131 32 H 6.802498 8.040087 7.144442 9.017971 7.252932 33 H 5.688164 7.593769 7.199249 11.311254 8.078002 34 H 2.489644 4.245318 3.229467 7.127387 3.830100 35 H 2.120816 4.259073 4.328705 9.803655 5.703617 36 H 3.488746 1.079877 2.209917 6.601499 2.936579 37 H 4.818100 2.734931 2.724660 4.588578 2.160808 38 H 6.861879 5.068457 4.649430 2.673531 3.405619 39 H 6.185298 5.879595 4.636444 2.673578 3.405806 40 H 3.776260 4.027360 2.685750 4.597609 2.150682 41 H 4.924992 7.180641 6.337442 9.864258 6.984473 42 H 7.639957 10.041065 9.638792 13.993285 10.647321 43 H 6.488253 8.719914 8.630993 13.624787 9.850632 44 H 3.343055 5.069774 4.941501 9.816910 6.063119 45 H 2.571577 3.923246 3.505736 8.053096 4.429443 46 H 2.756874 4.791232 4.174146 8.553937 5.068651 47 H 2.695102 4.494774 4.395877 9.426927 5.581247 48 H 3.437675 5.711766 5.399194 10.229350 6.521021 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038284 9.086711 9.048669 7.955580 6.740604 27 C 8.739232 9.657333 9.422908 8.216295 7.123891 28 C 10.121139 11.043226 10.791151 9.566201 8.494262 29 C 10.854856 11.876018 11.752683 10.586040 9.433970 30 C 10.305431 11.423973 11.461927 10.391435 9.153732 31 C 8.942458 10.082144 10.175753 9.154208 7.887215 32 H 8.052787 8.508255 8.217838 7.430387 6.913538 33 H 9.089791 10.064372 10.129126 9.234604 8.168044 34 H 5.155265 6.041786 5.873087 4.756929 3.574084 35 H 6.798178 8.069731 8.394621 7.545777 6.169709 36 H 2.924868 4.245394 5.261164 5.279937 4.283620 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875693 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392136 2.145337 1.083807 41 H 8.327000 9.130436 8.762338 7.500649 6.509498 42 H 11.934160 12.945726 12.796277 11.610266 10.478418 43 H 11.013352 12.183948 12.307611 11.286254 10.016535 44 H 7.009644 8.170429 8.489879 7.733038 6.498188 45 H 5.364692 6.456064 6.741673 6.029268 4.846763 46 H 6.425460 7.411121 7.280404 6.125304 4.893907 47 H 6.780637 7.934279 8.075938 7.110722 5.798470 48 H 7.825716 8.926557 8.915970 7.805384 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533740 5.463823 6.245580 7.016007 7.070949 33 H 3.044594 3.538509 3.906537 3.883809 3.429586 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742936 4.022165 4.969705 5.021671 4.065927 36 H 7.287376 8.326631 9.605384 10.008473 9.166955 37 H 8.326551 9.166288 10.530244 11.147864 10.474723 38 H 10.060619 10.676250 12.062372 12.863766 12.365109 39 H 8.192251 8.270749 9.572536 10.686808 10.632478 40 H 5.931168 6.198655 7.549499 8.541150 8.353992 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917402 4.969033 4.034867 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347511 3.694322 4.800473 5.516775 5.290122 47 H 4.007647 4.731062 5.656817 5.990290 5.435599 48 H 2.667874 3.178211 3.938821 4.281187 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376794 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434431 4.965714 4.924719 0.000000 35 H 2.796605 7.125245 4.720583 3.515373 0.000000 36 H 7.805684 8.861212 8.518254 5.285990 5.201888 37 H 9.093194 8.517685 9.254861 5.684262 6.805405 38 H 11.009678 9.276708 10.904656 7.065807 8.938829 39 H 9.467903 7.465875 9.520511 5.037494 8.088558 40 H 7.143756 6.519606 7.581139 2.783385 5.628342 41 H 3.371838 5.125057 4.127331 3.185701 4.516308 42 H 3.388287 7.774467 4.645823 6.937066 6.028439 43 H 2.134542 7.864254 3.942678 6.556791 4.534056 44 H 2.799574 5.165050 2.694566 3.631038 2.580170 45 H 4.099090 4.604302 3.798736 2.525964 3.094544 46 H 4.288572 7.319563 6.176960 2.624348 3.062927 47 H 4.442128 8.545728 6.759397 3.894329 2.514833 48 H 3.111812 7.776619 5.647050 3.725708 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304763 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294346 4.960116 4.302248 0.000000 40 H 4.753616 4.298164 4.959714 2.479222 0.000000 41 H 8.257413 8.866737 10.172336 7.450378 5.536741 42 H 11.070684 12.230950 13.937814 11.672033 9.566273 43 H 9.655695 11.096933 13.091863 11.581557 9.261103 44 H 5.955816 7.009046 8.973008 8.261486 6.070529 45 H 4.828988 5.474424 7.277487 6.601082 4.538358 46 H 5.804425 6.861097 8.438349 6.353431 4.009252 47 H 5.388541 6.968962 8.867594 7.527473 5.132964 48 H 6.710720 8.105496 9.918275 8.070900 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966339 4.506572 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522810 6.479800 6.126915 4.755449 4.377545 47 H 4.896049 6.910793 6.020250 4.915512 4.848511 48 H 3.518274 5.183753 4.622197 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359061 0.0722497 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930482362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000025 0.000019 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2986 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000092 -0.000002960 -0.000001231 2 9 -0.000000955 -0.000001299 -0.000000273 3 9 0.000001022 0.000002897 0.000000914 4 8 0.000000415 0.000000962 0.000000134 5 7 -0.000002031 0.000000731 0.000000835 6 7 -0.000002072 0.000001393 0.000001140 7 7 -0.000002958 0.000002123 0.000001680 8 7 0.000000533 -0.000000836 -0.000000475 9 7 0.000001330 0.000001272 0.000000201 10 6 -0.000002580 0.000002251 0.000001684 11 6 -0.000002571 0.000001295 0.000001287 12 6 -0.000001399 -0.000000169 0.000000279 13 6 -0.000000091 -0.000000224 -0.000000038 14 6 0.000000539 -0.000001013 -0.000000615 15 6 0.000001838 -0.000000890 -0.000000933 16 6 0.000000645 -0.000001541 -0.000000713 17 6 0.000000267 -0.000002723 -0.000001237 18 6 0.000000548 -0.000001532 -0.000000702 19 6 0.000000929 0.000000830 -0.000000185 20 6 0.000000599 -0.000000921 -0.000000656 21 6 0.000000222 -0.000001530 -0.000000698 22 6 0.000000420 -0.000000921 -0.000000510 23 6 0.000001094 0.000000156 -0.000000168 24 6 0.000001392 0.000000734 0.000000080 25 6 0.000001130 0.000000255 -0.000000214 26 6 0.000000025 0.000000365 0.000000175 27 6 0.000000426 0.000001486 0.000000542 28 6 0.000000577 0.000001859 0.000000594 29 6 0.000000118 0.000001171 0.000000483 30 6 -0.000000480 0.000000125 0.000000219 31 6 -0.000000490 -0.000000248 0.000000014 32 1 -0.000002815 0.000002923 0.000002002 33 1 -0.000002583 0.000000815 0.000001130 34 1 0.000000451 0.000000509 0.000000160 35 1 0.000000139 -0.000001725 -0.000000750 36 1 -0.000000050 -0.000003293 -0.000001401 37 1 -0.000000299 -0.000002331 -0.000000846 38 1 0.000000024 -0.000001299 -0.000000564 39 1 0.000001825 0.000001606 0.000000129 40 1 0.000001566 0.000000563 -0.000000193 41 1 0.000000864 0.000002017 0.000000579 42 1 0.000000130 0.000001531 0.000000579 43 1 -0.000000789 -0.000000436 0.000000030 44 1 -0.000001879 -0.000000899 0.000000163 45 1 -0.000001464 -0.000000617 0.000000192 46 1 0.000002292 -0.000000204 -0.000000705 47 1 0.000002296 -0.000001646 -0.000001321 48 1 0.000001943 -0.000000610 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000072 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 4.55D-13 DEPred=-1.92D-11 R=-2.37D-02 Trust test=-2.37D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.47767606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34565 0.65435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 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-0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 -0.00000 0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 -0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 -0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D115 -0.00125 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.814799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947390 6.664819 2 9 0 -2.011682 10.803053 2.889760 3 9 0 2.350265 9.529785 -0.057529 4 8 0 1.107038 8.410695 4.442013 5 7 0 1.134213 11.170560 5.057570 6 7 0 2.182584 10.901261 5.861198 7 7 0 2.702036 12.555243 4.412905 8 7 0 -0.483030 7.355939 6.490641 9 7 0 3.712639 4.225104 12.039496 10 6 0 3.095508 11.755737 5.439670 11 6 0 1.462527 12.152723 4.199073 12 6 0 -0.086753 10.392899 5.137864 13 6 0 -0.045007 9.172791 4.182604 14 6 0 -1.330218 8.307877 4.366043 15 6 0 -1.303482 7.079287 3.446902 16 6 0 -1.463205 7.860772 5.798677 17 6 0 -2.194699 7.255918 8.035760 18 6 0 -0.875984 7.013159 7.769642 19 6 0 2.938064 4.698395 11.320597 20 6 0 0.107490 6.424504 8.696826 21 6 0 -0.142957 6.372177 10.074308 22 6 0 0.779628 5.804005 10.938439 23 6 0 1.975769 5.285865 10.427735 24 6 0 2.242385 5.340254 9.055393 25 6 0 1.310169 5.907515 8.199309 26 6 0 0.060981 9.664508 2.744027 27 6 0 1.175198 9.353320 1.965700 28 6 0 1.265690 9.842705 0.671718 29 6 0 0.286424 10.641197 0.103397 30 6 0 -0.830068 10.957695 0.870893 31 6 0 -0.920390 10.467511 2.162835 32 1 0 4.075854 11.808462 5.891478 33 1 0 0.775062 12.536835 3.457773 34 1 0 0.974046 7.975501 5.303723 35 1 0 -2.195506 8.928124 4.118690 36 1 0 -2.751215 7.051397 8.938309 37 1 0 -1.057028 6.792808 10.479336 38 1 0 0.584450 5.766626 12.004082 39 1 0 3.171367 4.937447 8.667967 40 1 0 1.505796 5.947142 7.134041 41 1 0 1.965571 8.736571 2.373477 42 1 0 0.399760 11.002880 -0.911424 43 1 0 -1.629393 11.578478 0.483747 44 1 0 -0.934982 11.038165 4.903594 45 1 0 -0.171382 10.052849 6.171523 46 1 0 -0.415513 6.478919 3.655507 47 1 0 -2.191312 6.465047 3.611126 48 1 0 -1.283020 7.385916 2.398728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828144 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660593 4.226025 4.800402 0.000000 5 N 5.455238 3.838114 5.507737 2.827810 0.000000 6 N 5.987378 5.141104 6.077860 3.061667 1.348118 7 N 7.641767 5.254454 5.409428 4.440962 2.188837 8 N 2.555513 5.213992 7.458666 2.799590 4.384120 9 N 9.343841 12.639419 13.279070 9.057045 10.180124 10 C 7.260207 5.787318 5.977411 4.017293 2.082093 11 C 6.584105 3.950448 5.078044 3.766718 1.345158 12 C 4.072491 2.987900 5.803114 2.416295 1.449815 13 C 4.022184 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882772 2.440607 3.840129 15 C 3.723272 3.831238 5.624575 2.928054 5.027437 16 C 1.734138 4.173684 7.184936 2.957889 4.272063 17 C 1.716966 6.252757 9.556594 5.014977 5.939334 18 C 2.539539 6.282225 8.832140 4.118082 5.355391 19 C 8.188734 11.525876 12.375362 8.027997 9.185222 20 C 3.984525 7.575261 9.555707 4.800779 6.068228 21 C 4.696682 8.645375 10.901411 6.118888 7.058562 22 C 6.071702 9.877405 11.715786 7.007537 7.969333 23 C 6.755381 10.156780 11.317767 6.807945 8.011025 24 C 6.293532 9.271154 10.030411 5.656845 7.155635 25 C 4.977563 7.949358 9.076234 4.519341 6.131976 26 C 5.240788 2.369273 3.620454 2.355725 2.961841 27 C 6.417432 3.621024 2.346354 2.650531 3.586601 28 C 7.575732 4.072242 1.343883 4.036205 4.584342 29 C 7.801791 3.615427 2.349590 4.946933 5.053989 30 C 6.868851 2.344345 3.607688 4.795049 4.629468 31 C 5.548993 1.353488 4.062822 3.679077 3.618724 32 H 8.065487 6.861432 6.600053 4.739160 3.123391 33 H 6.732133 3.330853 4.886814 4.254876 2.134255 34 H 4.165823 4.768316 5.749156 0.974487 3.208528 35 H 2.834384 2.249315 6.202164 3.358433 4.122747 36 H 2.452842 7.155891 10.634501 6.078691 6.864706 37 H 4.417750 8.636845 11.407288 6.614379 7.304916 38 H 6.771130 10.732025 12.757818 8.028018 8.818093 39 H 7.120633 9.729183 9.894344 5.846673 7.485764 40 H 4.918510 7.346186 8.078808 3.670846 5.633286 41 H 6.582531 4.511701 2.585917 2.263210 3.717502 42 H 8.834250 4.505995 2.589134 5.989905 6.016347 43 H 7.291714 2.556625 4.508636 5.761144 5.359457 44 H 4.094857 2.295667 6.138469 3.359539 2.079136 45 H 3.531246 3.836597 6.740429 2.705962 2.048108 46 H 4.207411 4.672500 5.544722 2.582346 5.136042 47 H 3.481086 4.401242 6.593752 3.918549 5.940805 48 H 4.619230 3.528297 4.881611 3.307199 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480068 6.441614 0.000000 9 N 9.224072 11.339198 7.628600 0.000000 10 C 1.319563 1.359513 5.767903 10.032397 0.000000 11 C 2.201658 1.320655 5.660885 11.374637 2.088853 12 C 2.435474 3.602588 3.348159 10.005478 3.474939 13 C 3.281378 4.363515 2.969824 10.016499 4.256132 14 C 4.615291 5.856739 2.477465 10.048946 5.712046 15 C 5.708674 6.852987 3.164495 10.350869 6.722457 16 C 4.747658 6.427103 1.301697 8.885677 6.006789 17 C 6.097364 8.073780 2.308074 7.753217 7.414469 18 C 5.302295 7.401662 1.381215 6.860055 6.610111 19 C 8.297670 10.464318 6.488057 1.157923 9.187827 20 C 5.691059 7.916414 2.466482 5.385898 6.925270 21 C 6.608407 8.853009 3.731769 4.830891 7.807064 22 C 7.329985 9.584230 4.877060 3.508248 8.427507 23 C 7.240767 9.463059 5.082480 2.596094 8.245838 24 C 6.413365 8.591859 4.250744 3.508571 7.413481 25 C 5.582595 7.776017 2.869327 4.832122 6.708558 26 C 3.968313 4.256369 4.434248 11.372223 4.565970 27 C 4.311131 4.309566 5.216737 11.585273 4.639792 28 C 5.375122 4.839156 6.565204 12.913999 5.453558 29 C 6.067564 5.298171 7.223703 13.977684 6.132615 30 C 5.829442 5.251073 6.683910 13.809477 6.076244 31 C 4.847110 4.747990 5.348184 12.569050 5.340844 32 H 2.099620 2.152030 6.400577 9.769205 1.080735 33 H 3.229964 2.150778 6.133740 12.302853 3.150000 34 H 3.214252 4.975293 1.978813 8.181442 4.336966 35 H 5.108549 6.101514 3.321219 10.943662 6.142900 36 H 6.973696 8.972711 3.350893 7.706276 8.279823 37 H 6.978658 9.172666 4.068940 5.637102 8.201979 38 H 8.164161 10.401704 5.836391 3.487565 9.233979 39 H 6.665037 8.738228 4.893308 3.488211 7.544318 40 H 5.159600 7.245866 2.520734 5.647925 6.256026 41 H 4.110617 4.391344 4.985262 10.809140 4.449007 42 H 7.004084 6.004897 8.298800 14.987987 6.940479 43 H 6.626219 5.929050 7.431471 14.701862 6.849620 44 H 3.264194 3.971172 4.035067 10.905928 4.128818 45 H 2.521360 4.196575 2.733548 9.136811 3.756063 46 H 5.583214 6.871278 2.968452 9.613146 6.584475 47 H 6.623728 7.853546 3.464610 10.531447 7.699704 48 H 6.029656 6.830777 4.169489 11.308923 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914052 2.551035 1.534591 0.000000 16 C 5.435024 2.956850 2.518804 1.506661 2.483360 17 C 7.216243 4.762550 4.810653 3.914175 4.677936 18 C 6.680772 4.355661 4.268650 3.669756 4.344331 19 C 10.414428 8.933257 8.936994 8.922578 9.254967 20 C 7.407995 5.334051 5.287205 4.936575 5.475516 21 C 8.397064 6.366934 6.524202 6.143355 6.765304 22 C 9.283945 7.446828 7.594080 7.342834 7.879646 23 C 9.285116 7.636657 7.628459 7.536990 7.918451 24 C 8.402485 6.804494 6.607918 6.600022 6.859488 25 C 7.418067 5.607362 5.350930 5.237109 5.548837 26 C 3.205106 2.506558 1.523983 2.531170 3.006520 27 C 3.592655 3.568735 2.536958 3.623770 3.675464 28 C 4.221038 4.698753 3.806972 4.768908 4.683885 29 C 4.521337 5.054382 4.348103 5.121335 5.137513 30 C 4.214364 4.367900 3.843128 4.414494 4.679956 31 C 3.558721 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181554 6.618661 7.568243 33 H 1.081515 2.856902 3.537609 4.810535 5.839973 34 H 4.348339 2.645112 1.931031 2.509851 3.072152 35 H 4.877059 2.762448 2.165317 1.092984 2.159909 36 H 8.138766 5.719124 5.868612 4.950110 5.679108 37 H 8.632413 6.514093 6.807153 6.304159 7.042581 38 H 10.122817 8.306495 8.554162 8.274270 8.860739 39 H 8.657445 7.269039 6.957131 7.080297 7.202171 40 H 6.864776 5.126958 4.639050 4.612793 4.771665 41 H 3.905886 3.820641 2.739645 3.875091 3.819102 42 H 5.344978 6.099398 5.431038 6.173130 6.106605 43 H 4.867584 5.044417 4.688193 5.085132 5.397150 44 H 2.736172 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188947 46 H 6.001212 4.198178 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315447 5.195715 4.263977 1.438171 2.789805 24 C 5.539911 4.939346 3.765103 2.455015 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236332 5.758851 10.319759 6.777581 27 C 4.886776 7.252649 6.585548 10.596703 7.417952 28 C 6.136827 8.537850 7.935593 11.944010 8.799312 29 C 6.574815 8.974323 8.560676 12.968179 9.573899 30 C 5.854473 8.179284 7.946962 12.750449 9.092527 31 C 4.506560 6.813915 6.585652 11.490646 7.752127 32 H 6.802503 8.040114 7.144448 9.017924 7.252924 33 H 5.688166 7.593782 7.199247 11.311220 8.077989 34 H 2.489646 4.245323 3.229469 7.127381 3.830099 35 H 2.120816 4.259073 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734928 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673531 3.405619 39 H 6.185298 5.879596 4.636445 2.673578 3.405806 40 H 3.776261 4.027364 2.685752 4.597609 2.150682 41 H 4.924991 7.180643 6.337443 9.864256 6.984473 42 H 7.639957 10.041068 9.638792 13.993279 10.647320 43 H 6.488254 8.719919 8.630993 13.624776 9.850628 44 H 3.343055 5.069786 4.941496 9.816877 6.063103 45 H 2.571580 3.923265 3.505733 8.053060 4.429425 46 H 2.756875 4.791226 4.174153 8.553966 5.068667 47 H 2.695101 4.494760 4.395881 9.426955 5.581260 48 H 3.437675 5.711759 5.399199 10.229372 6.521033 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038287 9.086712 9.048662 7.955566 6.740591 27 C 8.739237 9.657337 9.422905 8.216285 7.123880 28 C 10.121144 11.043230 10.791148 9.566191 8.494253 29 C 10.854860 11.876019 11.752678 10.586030 9.433960 30 C 10.305433 11.423972 11.461920 10.391422 9.153721 31 C 8.942459 10.082142 10.175744 9.154194 7.887203 32 H 8.052803 8.508257 8.217802 7.430322 6.913485 33 H 9.089791 10.064362 10.129098 9.234563 8.168010 34 H 5.155271 6.041789 5.873081 4.756915 3.574068 35 H 6.798176 8.069729 8.394619 7.545776 6.169707 36 H 2.924866 4.245393 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327007 9.130443 8.762337 7.500640 6.509488 42 H 11.934164 12.945728 12.796273 11.610256 10.478409 43 H 11.013352 12.183945 12.307602 11.286241 10.016524 44 H 7.009638 8.170414 8.489850 7.732999 6.498154 45 H 5.364688 6.456050 6.741641 6.029223 4.846720 46 H 6.425472 7.411139 7.280431 6.125337 4.893937 47 H 6.780641 7.934291 8.075963 7.110757 5.798502 48 H 7.825723 8.926569 8.915990 7.805409 6.523576 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463814 6.245568 7.015994 7.070936 33 H 3.044603 3.538525 3.906553 3.883819 3.429588 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065928 36 H 7.287381 8.326635 9.605387 10.008476 9.166961 37 H 8.326561 9.166300 10.530255 11.147874 10.474730 38 H 10.060622 10.676257 12.062379 12.863770 12.365110 39 H 8.192232 8.270731 9.572521 10.686792 10.632461 40 H 5.931148 6.198636 7.549483 8.541135 8.353977 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917404 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347509 3.694318 4.800468 5.516771 5.290119 47 H 4.007647 4.731060 5.656815 5.990290 5.435600 48 H 2.667874 3.178211 3.938820 4.281186 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965709 4.924723 0.000000 35 H 2.796606 7.125243 4.720580 3.515374 0.000000 36 H 7.805691 8.861249 8.518271 5.285996 5.201888 37 H 9.093201 8.517729 9.254877 5.684276 6.805404 38 H 11.009678 9.276725 10.904653 7.065814 8.938827 39 H 9.467883 7.465778 9.520456 5.037472 8.088556 40 H 7.143739 6.519528 7.581093 2.783354 5.628342 41 H 3.371838 5.125050 4.127350 3.185701 4.516307 42 H 3.388287 7.774452 4.645832 6.937066 6.028439 43 H 2.134542 7.864241 3.942675 6.556791 4.534057 44 H 2.799575 5.165051 2.694562 3.631033 2.580168 45 H 4.099090 4.604304 3.798734 2.525956 3.094545 46 H 4.288570 7.319561 6.176966 2.624356 3.062927 47 H 4.442129 8.545727 6.759400 3.894335 2.514834 48 H 3.111812 7.776615 5.647056 3.725715 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304757 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866751 10.172346 7.450361 5.536721 42 H 11.070687 12.230959 13.937818 11.672018 9.566259 43 H 9.655701 11.096939 13.091862 11.581539 9.261089 44 H 5.955832 7.009054 8.972999 8.261438 6.070486 45 H 4.829012 5.474439 7.277481 6.601025 4.538303 46 H 5.804415 6.861102 8.438364 6.353471 4.009291 47 H 5.388523 6.968955 8.867601 7.527517 5.133007 48 H 6.710710 8.105497 9.918285 8.070930 5.680735 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522805 6.479796 6.126913 4.755448 4.377546 47 H 4.896047 6.910792 6.020252 4.915510 4.848512 48 H 3.518274 5.183752 4.622197 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934186225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000017 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3054 1699. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1636 131. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000261 -0.000002977 -0.000001256 2 9 -0.000001006 -0.000001316 -0.000000268 3 9 0.000001067 0.000002908 0.000000892 4 8 0.000000419 0.000000845 0.000000255 5 7 -0.000002112 0.000000758 0.000000791 6 7 -0.000001987 0.000001389 0.000001292 7 7 -0.000002977 0.000002116 0.000001726 8 7 0.000000633 -0.000000877 -0.000000785 9 7 0.000001313 0.000001191 0.000000180 10 6 -0.000002600 0.000002311 0.000001643 11 6 -0.000002465 0.000001284 0.000001172 12 6 -0.000001518 -0.000000329 0.000000284 13 6 -0.000000075 0.000000019 -0.000000017 14 6 0.000000545 -0.000001125 -0.000000516 15 6 0.000001848 -0.000000888 -0.000000898 16 6 0.000000235 -0.000001457 -0.000000892 17 6 0.000000117 -0.000002588 -0.000001184 18 6 0.000000292 -0.000001589 -0.000000421 19 6 0.000000921 0.000000925 -0.000000204 20 6 0.000000668 -0.000000921 -0.000000612 21 6 0.000000242 -0.000001479 -0.000000505 22 6 0.000000532 -0.000000948 -0.000000530 23 6 0.000000980 0.000000172 -0.000000118 24 6 0.000001353 0.000000686 0.000000088 25 6 0.000001308 0.000000113 -0.000000272 26 6 0.000000018 0.000000396 0.000000142 27 6 0.000000433 0.000001520 0.000000525 28 6 0.000000517 0.000001859 0.000000655 29 6 0.000000104 0.000001185 0.000000444 30 6 -0.000000461 0.000000114 0.000000167 31 6 -0.000000382 -0.000000331 0.000000069 32 1 -0.000002835 0.000002944 0.000002024 33 1 -0.000002568 0.000000788 0.000001094 34 1 0.000000529 0.000000574 0.000000065 35 1 0.000000146 -0.000001771 -0.000000743 36 1 0.000000041 -0.000003300 -0.000001374 37 1 -0.000000297 -0.000002251 -0.000000871 38 1 0.000000039 -0.000001270 -0.000000607 39 1 0.000001797 0.000001561 0.000000115 40 1 0.000001521 0.000000556 -0.000000238 41 1 0.000000865 0.000002051 0.000000589 42 1 0.000000124 0.000001518 0.000000587 43 1 -0.000000824 -0.000000453 0.000000027 44 1 -0.000001817 -0.000000912 0.000000171 45 1 -0.000001468 -0.000000554 0.000000167 46 1 0.000002259 -0.000000190 -0.000000732 47 1 0.000002311 -0.000001629 -0.000001331 48 1 0.000001956 -0.000000624 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000057 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= -5.46D-11 DEPred=-3.81D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.71181800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62412 0.37588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 0.00000 2.61817 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 -0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 -0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 -0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 -0.00000 0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 0.00000 1.91762 A34 1.92419 0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.288434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947403 6.664823 2 9 0 -2.011684 10.803047 2.889757 3 9 0 2.350270 9.529788 -0.057526 4 8 0 1.107041 8.410699 4.442016 5 7 0 1.134207 11.170566 5.057570 6 7 0 2.182578 10.901271 5.861199 7 7 0 2.702027 12.555252 4.412904 8 7 0 -0.483029 7.355936 6.490641 9 7 0 3.712634 4.225087 12.039490 10 6 0 3.095500 11.755749 5.439671 11 6 0 1.462519 12.152728 4.199071 12 6 0 -0.086757 10.392901 5.137863 13 6 0 -0.045006 9.172793 4.182605 14 6 0 -1.330216 8.307875 4.366043 15 6 0 -1.303474 7.079283 3.446905 16 6 0 -1.463204 7.860774 5.798678 17 6 0 -2.194695 7.255930 8.035764 18 6 0 -0.875983 7.013162 7.769644 19 6 0 2.938060 4.698382 11.320592 20 6 0 0.107490 6.424503 8.696826 21 6 0 -0.142951 6.372186 10.074310 22 6 0 0.779634 5.804010 10.938440 23 6 0 1.975767 5.285856 10.427732 24 6 0 2.242377 5.340235 9.055389 25 6 0 1.310162 5.907500 8.199307 26 6 0 0.060982 9.664508 2.744027 27 6 0 1.175201 9.353321 1.965702 28 6 0 1.265694 9.842706 0.671719 29 6 0 0.286426 10.641195 0.103396 30 6 0 -0.830068 10.957690 0.870891 31 6 0 -0.920390 10.467508 2.162833 32 1 0 4.075845 11.808478 5.891480 33 1 0 0.775054 12.536836 3.457769 34 1 0 0.974047 7.975503 5.303725 35 1 0 -2.195505 8.928119 4.118688 36 1 0 -2.751210 7.051415 8.938315 37 1 0 -1.057015 6.792829 10.479340 38 1 0 0.584460 5.766639 12.004083 39 1 0 3.171353 4.937417 8.667960 40 1 0 1.505785 5.947119 7.134037 41 1 0 1.965575 8.736575 2.373480 42 1 0 0.399763 11.002877 -0.911425 43 1 0 -1.629394 11.578471 0.483743 44 1 0 -0.934987 11.038164 4.903592 45 1 0 -0.171385 10.052852 6.171522 46 1 0 -0.415504 6.478918 3.655513 47 1 0 -2.191302 6.465041 3.611128 48 1 0 -1.283010 7.385910 2.398730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828138 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660590 4.226025 4.800402 0.000000 5 N 5.455227 3.838113 5.507737 2.827810 0.000000 6 N 5.987367 5.141104 6.077861 3.061668 1.348118 7 N 7.641756 5.254453 5.409427 4.440962 2.188837 8 N 2.555512 5.213994 7.458666 2.799591 4.384125 9 N 9.343840 12.639423 13.279069 9.057046 10.180136 10 C 7.260196 5.787317 5.977411 4.017293 2.082093 11 C 6.584094 3.950447 5.078044 3.766718 1.345158 12 C 4.072480 2.987900 5.803114 2.416295 1.449815 13 C 4.022180 2.863042 4.882981 1.405451 2.479356 14 C 2.842615 2.978205 5.882772 2.440607 3.840129 15 C 3.723279 3.831240 5.624575 2.928053 5.027437 16 C 1.734137 4.173683 7.184936 2.957888 4.272062 17 C 1.716966 6.252753 9.556593 5.014975 5.939327 18 C 2.539539 6.282225 8.832140 4.118081 5.355391 19 C 8.188733 11.525880 12.375361 8.027997 9.185233 20 C 3.984525 7.575263 9.555706 4.800779 6.068233 21 C 4.696683 8.645375 10.901408 6.118884 7.058560 22 C 6.071702 9.877405 11.715783 7.007535 7.969334 23 C 6.755381 10.156783 11.317767 6.807946 8.011035 24 C 6.293532 9.271159 10.030414 5.656850 7.155653 25 C 4.977563 7.949363 9.076237 4.519347 6.131993 26 C 5.240785 2.369273 3.620454 2.355725 2.961841 27 C 6.417430 3.621024 2.346354 2.650531 3.586601 28 C 7.575730 4.072242 1.343883 4.036206 4.584342 29 C 7.801788 3.615427 2.349590 4.946933 5.053989 30 C 6.868848 2.344345 3.607688 4.795049 4.629468 31 C 5.548989 1.353488 4.062822 3.679077 3.618723 32 H 8.065477 6.861432 6.600053 4.739161 3.123391 33 H 6.732122 3.330852 4.886813 4.254875 2.134255 34 H 4.165821 4.768316 5.749156 0.974487 3.208531 35 H 2.834383 2.249315 6.202163 3.358433 4.122748 36 H 2.452842 7.155886 10.634500 6.078689 6.864697 37 H 4.417751 8.636841 11.407282 6.614372 7.304905 38 H 6.771131 10.732024 12.757813 8.028014 8.818090 39 H 7.120632 9.729190 9.894350 5.846681 7.485789 40 H 4.918508 7.346192 8.078814 3.670858 5.633310 41 H 6.582530 4.511701 2.585917 2.263210 3.717502 42 H 8.834247 4.505995 2.589134 5.989905 6.016347 43 H 7.291710 2.556625 4.508636 5.761144 5.359456 44 H 4.094844 2.295668 6.138469 3.359539 2.079136 45 H 3.531234 3.836598 6.740429 2.705962 2.048108 46 H 4.207417 4.672501 5.544724 2.582345 5.136042 47 H 3.481097 4.401243 6.593753 3.918549 5.940806 48 H 4.619236 3.528300 4.881611 3.307197 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480074 6.441619 0.000000 9 N 9.224087 11.339214 7.628600 0.000000 10 C 1.319563 1.359513 5.767909 10.032414 0.000000 11 C 2.201658 1.320655 5.660889 11.374651 2.088853 12 C 2.435474 3.602588 3.348163 10.005487 3.474940 13 C 3.281379 4.363514 2.969825 10.016501 4.256132 14 C 4.615292 5.856739 2.477464 10.048944 5.712047 15 C 5.708675 6.852987 3.164490 10.350860 6.722457 16 C 4.747658 6.427102 1.301697 8.885677 6.006788 17 C 6.097357 8.073773 2.308074 7.753217 7.414461 18 C 5.302296 7.401663 1.381215 6.860055 6.610112 19 C 8.297684 10.464333 6.488057 1.157923 9.187843 20 C 5.691065 7.916419 2.466482 5.385898 6.925276 21 C 6.608403 8.853006 3.731769 4.830890 7.807061 22 C 7.329986 9.584231 4.877059 3.508247 8.427508 23 C 7.240779 9.463072 5.082480 2.596094 8.245852 24 C 6.413388 8.591881 4.250744 3.508571 7.413505 25 C 5.582616 7.776036 2.869328 4.832121 6.708579 26 C 3.968314 4.256368 4.434249 11.372224 4.565970 27 C 4.311132 4.309565 5.216737 11.585274 4.639792 28 C 5.375123 4.839155 6.565204 12.913999 5.453558 29 C 6.067564 5.298170 7.223703 13.977685 6.132614 30 C 5.829442 5.251072 6.683911 13.809479 6.076244 31 C 4.847110 4.747989 5.348185 12.569052 5.340843 32 H 2.099620 2.152030 6.400583 9.769226 1.080735 33 H 3.229964 2.150778 6.133744 12.302865 3.150000 34 H 3.214256 4.975296 1.978814 8.181443 4.336969 35 H 5.108550 6.101514 3.321219 10.943662 6.142900 36 H 6.973686 8.972701 3.350894 7.706276 8.279813 37 H 6.978645 9.172653 4.068940 5.637102 8.201965 38 H 8.164157 10.401700 5.836390 3.487564 9.233974 39 H 6.665069 8.738259 4.893308 3.488210 7.544353 40 H 5.159630 7.245893 2.520735 5.647924 6.256057 41 H 4.110618 4.391344 4.985262 10.809139 4.449007 42 H 7.004085 6.004896 8.298800 14.987987 6.940479 43 H 6.626218 5.929049 7.431472 14.701864 6.849619 44 H 3.264194 3.971172 4.035070 10.905936 4.128818 45 H 2.521360 4.196575 2.733553 9.136820 3.756063 46 H 5.583215 6.871278 2.968446 9.613135 6.584475 47 H 6.623729 7.853546 3.464604 10.531436 7.699704 48 H 6.029657 6.830777 4.169485 11.308913 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339598 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914052 2.551035 1.534591 0.000000 16 C 5.435022 2.956848 2.518803 1.506661 2.483360 17 C 7.216236 4.762543 4.810651 3.914175 4.677939 18 C 6.680772 4.355661 4.268650 3.669756 4.344329 19 C 10.414440 8.933264 8.936996 8.922577 9.254959 20 C 7.408000 5.334054 5.287206 4.936575 5.475512 21 C 8.397061 6.366931 6.524199 6.143354 6.765301 22 C 9.283946 7.446828 7.594079 7.342833 7.879642 23 C 9.285127 7.636664 7.628461 7.536988 7.918444 24 C 8.402504 6.804507 6.607923 6.600021 6.859479 25 C 7.418084 5.607374 5.350935 5.237108 5.548828 26 C 3.205105 2.506558 1.523983 2.531170 3.006520 27 C 3.592654 3.568735 2.536958 3.623770 3.675464 28 C 4.221037 4.698753 3.806972 4.768908 4.683885 29 C 4.521336 5.054382 4.348103 5.121335 5.137514 30 C 4.214363 4.367900 3.843128 4.414494 4.679958 31 C 3.558720 3.090520 2.553833 3.112251 3.643578 32 H 3.132448 4.460835 5.181554 6.618661 7.568243 33 H 1.081515 2.856902 3.537609 4.810534 5.839973 34 H 4.348341 2.645114 1.931031 2.509850 3.072148 35 H 4.877059 2.762449 2.165317 1.092984 2.159909 36 H 8.138756 5.719115 5.868609 4.950110 5.679112 37 H 8.632402 6.514085 6.807148 6.304158 7.042581 38 H 10.122813 8.306493 8.554159 8.274269 8.860736 39 H 8.657471 7.269056 6.957139 7.080297 7.202159 40 H 6.864800 5.126975 4.639059 4.612793 4.771653 41 H 3.905886 3.820641 2.739645 3.875091 3.819102 42 H 5.344977 6.099398 5.431038 6.173130 6.106606 43 H 4.867583 5.044417 4.688193 5.085132 5.397151 44 H 2.736173 1.091211 2.188950 2.810631 4.234438 45 H 3.312052 1.091443 2.178593 2.765428 4.188947 46 H 6.001212 4.198178 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455014 2.421146 25 C 4.155701 3.758860 2.487233 3.722156 1.400442 26 C 3.861022 6.236329 5.758850 10.319760 6.777581 27 C 4.886776 7.252648 6.585548 10.596703 7.417952 28 C 6.136827 8.537848 7.935593 11.944010 8.799312 29 C 6.574814 8.974321 8.560676 12.968180 9.573899 30 C 5.854472 8.179282 7.946962 12.750451 9.092528 31 C 4.506559 6.813912 6.585651 11.490649 7.752128 32 H 6.802503 8.040107 7.144449 9.017943 7.252930 33 H 5.688164 7.593775 7.199247 11.311231 8.077993 34 H 2.489645 4.245321 3.229469 7.127381 3.830099 35 H 2.120816 4.259073 4.328704 9.803653 5.703616 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734930 2.724660 4.588577 2.160808 38 H 6.861879 5.068456 4.649429 2.673530 3.405618 39 H 6.185298 5.879596 4.636444 2.673578 3.405806 40 H 3.776261 4.027363 2.685751 4.597609 2.150682 41 H 4.924991 7.180642 6.337443 9.864256 6.984473 42 H 7.639957 10.041067 9.638792 13.993279 10.647320 43 H 6.488253 8.719917 8.630992 13.624778 9.850629 44 H 3.343053 5.069778 4.941495 9.816885 6.063106 45 H 2.571578 3.923257 3.505732 8.053069 4.429429 46 H 2.756874 4.791229 4.174151 8.553955 5.068661 47 H 2.695101 4.494766 4.395879 9.426945 5.581255 48 H 3.437675 5.711761 5.399197 10.229363 6.521028 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038284 9.086710 9.048664 7.955571 6.740596 27 C 8.739234 9.657334 9.422905 8.216288 7.123884 28 C 10.121141 11.043227 10.791148 9.566195 8.494257 29 C 10.854857 11.876017 11.752678 10.586033 9.433964 30 C 10.305431 11.423971 11.461921 10.391426 9.153725 31 C 8.942457 10.082141 10.175746 9.154199 7.887208 32 H 8.052799 8.508258 8.217817 7.430350 6.913509 33 H 9.089788 10.064363 10.129107 9.234579 8.168024 34 H 5.155268 6.041787 5.873082 4.756920 3.574074 35 H 6.798177 8.069729 8.394619 7.545776 6.169708 36 H 2.924868 4.245395 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327004 9.130439 8.762337 7.500643 6.509492 42 H 11.934162 12.945726 12.796273 11.610260 10.478412 43 H 11.013351 12.183945 12.307604 11.286245 10.016528 44 H 7.009636 8.170415 8.489856 7.733011 6.498164 45 H 5.364686 6.456051 6.741649 6.029236 4.846734 46 H 6.425468 7.411132 7.280421 6.125324 4.893925 47 H 6.780640 7.934287 8.075954 7.110744 5.798490 48 H 7.825720 8.926564 8.915982 7.805399 6.523567 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463814 6.245568 7.015993 7.070936 33 H 3.044602 3.538524 3.906551 3.883817 3.429586 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742935 4.022164 4.969704 5.021671 4.065927 36 H 7.287379 8.326633 9.605386 10.008474 9.166958 37 H 8.326555 9.166294 10.530250 11.147869 10.474726 38 H 10.060619 10.676253 12.062375 12.863766 12.365108 39 H 8.192239 8.270738 9.572527 10.686798 10.632467 40 H 5.931156 6.198644 7.549489 8.541141 8.353983 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969037 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347510 3.694319 4.800470 5.516773 5.290121 47 H 4.007647 4.731061 5.656816 5.990291 5.435601 48 H 2.667874 3.178210 3.938820 4.281188 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434431 4.965713 4.924724 0.000000 35 H 2.796606 7.125243 4.720580 3.515374 0.000000 36 H 7.805687 8.861238 8.518261 5.285994 5.201888 37 H 9.093197 8.517714 9.254867 5.684270 6.805404 38 H 11.009675 9.276719 10.904650 7.065810 8.938827 39 H 9.467890 7.465818 9.520478 5.037480 8.088557 40 H 7.143746 6.519562 7.581113 2.783366 5.628342 41 H 3.371838 5.125051 4.127349 3.185701 4.516307 42 H 3.388287 7.774451 4.645830 6.937066 6.028438 43 H 2.134542 7.864240 3.942673 6.556791 4.534057 44 H 2.799576 5.165051 2.694562 3.631034 2.580169 45 H 4.099090 4.604304 3.798735 2.525958 3.094546 46 H 4.288572 7.319561 6.176965 2.624352 3.062927 47 H 4.442130 8.545728 6.759400 3.894332 2.514833 48 H 3.111813 7.776615 5.647055 3.725711 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257414 8.866745 10.172341 7.450368 5.536729 42 H 11.070685 12.230954 13.937814 11.672024 9.566265 43 H 9.655698 11.096935 13.091860 11.581545 9.261095 44 H 5.955823 7.009046 8.972997 8.261453 6.070502 45 H 4.829002 5.474430 7.277478 6.601043 4.538322 46 H 5.804419 6.861100 8.438359 6.353456 4.009276 47 H 5.388530 6.968959 8.867599 7.527500 5.132990 48 H 6.710714 8.105497 9.918281 8.070918 5.680724 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966342 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522806 6.479798 6.126915 4.755448 4.377545 47 H 4.896047 6.910793 6.020253 4.915510 4.848512 48 H 3.518273 5.183753 4.622199 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934055421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000005 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3485. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1360 255. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3485. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3176 2686. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000002972 -0.000001255 2 9 -0.000000972 -0.000001316 -0.000000252 3 9 0.000001042 0.000002888 0.000000898 4 8 0.000000449 0.000000833 0.000000215 5 7 -0.000001984 0.000000818 0.000000923 6 7 -0.000002053 0.000001312 0.000001064 7 7 -0.000002911 0.000002210 0.000001717 8 7 0.000000570 -0.000000827 -0.000000364 9 7 0.000001291 0.000001270 0.000000166 10 6 -0.000002650 0.000002247 0.000001705 11 6 -0.000002555 0.000001161 0.000001228 12 6 -0.000001447 -0.000000252 0.000000321 13 6 -0.000000089 0.000000010 0.000000027 14 6 0.000000565 -0.000001056 -0.000000655 15 6 0.000001849 -0.000000876 -0.000000878 16 6 0.000000559 -0.000001648 -0.000000688 17 6 0.000000249 -0.000002716 -0.000001165 18 6 0.000000518 -0.000001527 -0.000000861 19 6 0.000001229 0.000000686 0.000000078 20 6 0.000000605 -0.000000912 -0.000000606 21 6 0.000000154 -0.000001486 -0.000000730 22 6 0.000000256 -0.000000876 -0.000000435 23 6 0.000000978 0.000000203 -0.000000218 24 6 0.000001406 0.000000777 -0.000000170 25 6 0.000001135 0.000000250 -0.000000272 26 6 -0.000000020 0.000000404 0.000000182 27 6 0.000000518 0.000001468 0.000000445 28 6 0.000000515 0.000001871 0.000000624 29 6 0.000000093 0.000001183 0.000000469 30 6 -0.000000414 0.000000121 0.000000172 31 6 -0.000000504 -0.000000238 0.000000010 32 1 -0.000002805 0.000002936 0.000002002 33 1 -0.000002598 0.000000834 0.000001071 34 1 0.000000488 0.000000566 0.000000102 35 1 0.000000108 -0.000001721 -0.000000771 36 1 0.000000002 -0.000003314 -0.000001387 37 1 -0.000000287 -0.000002338 -0.000000870 38 1 0.000000027 -0.000001336 -0.000000529 39 1 0.000001874 0.000001604 0.000000138 40 1 0.000001551 0.000000586 -0.000000157 41 1 0.000000863 0.000002021 0.000000592 42 1 0.000000129 0.000001520 0.000000599 43 1 -0.000000797 -0.000000445 0.000000049 44 1 -0.000001859 -0.000000908 0.000000146 45 1 -0.000001486 -0.000000581 0.000000169 46 1 0.000002272 -0.000000194 -0.000000719 47 1 0.000002285 -0.000001635 -0.000001321 48 1 0.000001952 -0.000000604 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000084 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 4.27D-11 DEPred=-9.29D-12 R=-4.60D+00 Trust test=-4.60D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.95644458D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32961 0.67039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 -0.00000 0.00000 3.27704 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 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0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.331148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947395 6.664821 2 9 0 -2.011683 10.803051 2.889759 3 9 0 2.350266 9.529786 -0.057528 4 8 0 1.107039 8.410696 4.442014 5 7 0 1.134211 11.170563 5.057570 6 7 0 2.182582 10.901265 5.861198 7 7 0 2.702033 12.555246 4.412904 8 7 0 -0.483030 7.355938 6.490641 9 7 0 3.712636 4.225097 12.039494 10 6 0 3.095506 11.755742 5.439670 11 6 0 1.462524 12.152725 4.199071 12 6 0 -0.086754 10.392900 5.137864 13 6 0 -0.045006 9.172792 4.182605 14 6 0 -1.330217 8.307876 4.366043 15 6 0 -1.303479 7.079285 3.446903 16 6 0 -1.463205 7.860773 5.798678 17 6 0 -2.194698 7.255923 8.035762 18 6 0 -0.875984 7.013160 7.769643 19 6 0 2.938062 4.698390 11.320595 20 6 0 0.107490 6.424504 8.696826 21 6 0 -0.142955 6.372179 10.074309 22 6 0 0.779630 5.804006 10.938439 23 6 0 1.975768 5.285862 10.427734 24 6 0 2.242383 5.340248 9.055392 25 6 0 1.310167 5.907511 8.199309 26 6 0 0.060982 9.664508 2.744027 27 6 0 1.175199 9.353320 1.965701 28 6 0 1.265691 9.842705 0.671718 29 6 0 0.286425 10.641196 0.103396 30 6 0 -0.830068 10.957693 0.870892 31 6 0 -0.920389 10.467510 2.162834 32 1 0 4.075851 11.808469 5.891478 33 1 0 0.775059 12.536835 3.457771 34 1 0 0.974047 7.975502 5.303724 35 1 0 -2.195506 8.928122 4.118689 36 1 0 -2.751214 7.051404 8.938312 37 1 0 -1.057024 6.792814 10.479338 38 1 0 0.584453 5.766629 12.004082 39 1 0 3.171362 4.937438 8.667965 40 1 0 1.505793 5.947135 7.134040 41 1 0 1.965573 8.736572 2.373478 42 1 0 0.399761 11.002879 -0.911425 43 1 0 -1.629394 11.578475 0.483745 44 1 0 -0.934984 11.038164 4.903594 45 1 0 -0.171382 10.052850 6.171523 46 1 0 -0.415510 6.478919 3.655509 47 1 0 -2.191308 6.465045 3.611127 48 1 0 -1.283016 7.385914 2.398729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828141 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660592 4.226025 4.800402 0.000000 5 N 5.455235 3.838113 5.507737 2.827810 0.000000 6 N 5.987374 5.141104 6.077861 3.061668 1.348118 7 N 7.641763 5.254453 5.409428 4.440963 2.188837 8 N 2.555512 5.213993 7.458666 2.799591 4.384122 9 N 9.343841 12.639420 13.279070 9.057045 10.180129 10 C 7.260204 5.787317 5.977411 4.017294 2.082093 11 C 6.584101 3.950447 5.078044 3.766719 1.345158 12 C 4.072487 2.987900 5.803114 2.416295 1.449815 13 C 4.022183 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882772 2.440607 3.840129 15 C 3.723275 3.831239 5.624575 2.928054 5.027437 16 C 1.734138 4.173683 7.184936 2.957889 4.272062 17 C 1.716966 6.252755 9.556594 5.014976 5.939332 18 C 2.539539 6.282225 8.832140 4.118082 5.355392 19 C 8.188733 11.525877 12.375361 8.027997 9.185226 20 C 3.984525 7.575262 9.555707 4.800779 6.068230 21 C 4.696683 8.645375 10.901411 6.118887 7.058563 22 C 6.071702 9.877405 11.715786 7.007537 7.969334 23 C 6.755381 10.156781 11.317768 6.807945 8.011029 24 C 6.293532 9.271155 10.030413 5.656846 7.155641 25 C 4.977563 7.949359 9.076235 4.519343 6.131982 26 C 5.240787 2.369273 3.620454 2.355725 2.961841 27 C 6.417432 3.621024 2.346354 2.650531 3.586601 28 C 7.575731 4.072242 1.343883 4.036206 4.584342 29 C 7.801789 3.615427 2.349590 4.946933 5.053989 30 C 6.868850 2.344345 3.607687 4.795049 4.629468 31 C 5.548991 1.353488 4.062822 3.679077 3.618723 32 H 8.065484 6.861432 6.600054 4.739161 3.123391 33 H 6.732129 3.330852 4.886814 4.254876 2.134255 34 H 4.165823 4.768316 5.749156 0.974487 3.208529 35 H 2.834383 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155889 10.634501 6.078691 6.864703 37 H 4.417751 8.636844 11.407286 6.614377 7.304914 38 H 6.771131 10.732025 12.757817 8.028017 8.818094 39 H 7.120632 9.729184 9.894346 5.846675 7.485772 40 H 4.918509 7.346187 8.078810 3.670850 5.633293 41 H 6.582531 4.511701 2.585917 2.263210 3.717502 42 H 8.834249 4.505995 2.589134 5.989905 6.016347 43 H 7.291712 2.556625 4.508636 5.761144 5.359456 44 H 4.094852 2.295668 6.138469 3.359539 2.079136 45 H 3.531242 3.836598 6.740429 2.705962 2.048108 46 H 4.207413 4.672500 5.544723 2.582346 5.136042 47 H 3.481090 4.401242 6.593752 3.918549 5.940806 48 H 4.619232 3.528298 4.881611 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480070 6.441617 0.000000 9 N 9.224078 11.339205 7.628600 0.000000 10 C 1.319563 1.359513 5.767906 10.032404 0.000000 11 C 2.201658 1.320655 5.660887 11.374643 2.088853 12 C 2.435474 3.602588 3.348161 10.005481 3.474940 13 C 3.281379 4.363515 2.969824 10.016500 4.256132 14 C 4.615291 5.856739 2.477464 10.048945 5.712047 15 C 5.708675 6.852987 3.164493 10.350865 6.722457 16 C 4.747659 6.427103 1.301697 8.885677 6.006789 17 C 6.097362 8.073778 2.308074 7.753217 7.414467 18 C 5.302296 7.401663 1.381215 6.860055 6.610112 19 C 8.297676 10.464325 6.488057 1.157923 9.187834 20 C 5.691062 7.916416 2.466482 5.385898 6.925273 21 C 6.608407 8.853010 3.731770 4.830890 7.807065 22 C 7.329987 9.584232 4.877060 3.508247 8.427509 23 C 7.240772 9.463065 5.082480 2.596094 8.245844 24 C 6.413374 8.591867 4.250744 3.508571 7.413490 25 C 5.582603 7.776023 2.869327 4.832121 6.708566 26 C 3.968313 4.256368 4.434249 11.372223 4.565970 27 C 4.311131 4.309566 5.216737 11.585273 4.639792 28 C 5.375122 4.839156 6.565204 12.913999 5.453558 29 C 6.067564 5.298170 7.223703 13.977685 6.132615 30 C 5.829442 5.251072 6.683910 13.809477 6.076244 31 C 4.847109 4.747989 5.348184 12.569051 5.340843 32 H 2.099620 2.152030 6.400580 9.769215 1.080735 33 H 3.229964 2.150778 6.133742 12.302858 3.150000 34 H 3.214253 4.975294 1.978814 8.181442 4.336967 35 H 5.108550 6.101514 3.321219 10.943661 6.142900 36 H 6.973693 8.972708 3.350894 7.706276 8.279820 37 H 6.978655 9.172663 4.068941 5.637102 8.201976 38 H 8.164162 10.401705 5.836391 3.487564 9.233980 39 H 6.665048 8.738239 4.893308 3.488211 7.544330 40 H 5.159610 7.245875 2.520734 5.647924 6.256036 41 H 4.110618 4.391344 4.985263 10.809140 4.449007 42 H 7.004084 6.004896 8.298800 14.987987 6.940479 43 H 6.626218 5.929049 7.431472 14.701863 6.849619 44 H 3.264194 3.971172 4.035068 10.905930 4.128818 45 H 2.521360 4.196575 2.733550 9.136814 3.756063 46 H 5.583215 6.871279 2.968450 9.613142 6.584476 47 H 6.623729 7.853546 3.464608 10.531443 7.699704 48 H 6.029657 6.830777 4.169487 11.308919 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914052 2.551035 1.534591 0.000000 16 C 5.435023 2.956849 2.518804 1.506661 2.483360 17 C 7.216241 4.762548 4.810653 3.914175 4.677937 18 C 6.680773 4.355661 4.268651 3.669756 4.344330 19 C 10.414433 8.933259 8.936995 8.922577 9.254964 20 C 7.407998 5.334052 5.287205 4.936575 5.475515 21 C 8.397064 6.366934 6.524201 6.143355 6.765303 22 C 9.283946 7.446828 7.594080 7.342834 7.879644 23 C 9.285121 7.636659 7.628460 7.536989 7.918449 24 C 8.402492 6.804498 6.607919 6.600021 6.859485 25 C 7.418073 5.607366 5.350931 5.237108 5.548834 26 C 3.205105 2.506558 1.523983 2.531170 3.006520 27 C 3.592655 3.568735 2.536958 3.623770 3.675464 28 C 4.221037 4.698753 3.806972 4.768908 4.683885 29 C 4.521336 5.054382 4.348103 5.121335 5.137513 30 C 4.214363 4.367900 3.843128 4.414494 4.679957 31 C 3.558720 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181554 6.618661 7.568244 33 H 1.081515 2.856902 3.537609 4.810535 5.839973 34 H 4.348339 2.645113 1.931031 2.509851 3.072151 35 H 4.877059 2.762448 2.165317 1.092984 2.159909 36 H 8.138762 5.719121 5.868611 4.950110 5.679109 37 H 8.632410 6.514092 6.807152 6.304159 7.042581 38 H 10.122817 8.306495 8.554162 8.274270 8.860738 39 H 8.657453 7.269044 6.957133 7.080297 7.202166 40 H 6.864783 5.126963 4.639052 4.612792 4.771661 41 H 3.905886 3.820641 2.739645 3.875091 3.819102 42 H 5.344978 6.099398 5.431038 6.173130 6.106606 43 H 4.867583 5.044417 4.688193 5.085131 5.397150 44 H 2.736173 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001212 4.198178 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024289 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765103 2.455015 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861022 6.236331 5.758851 10.319759 6.777581 27 C 4.886776 7.252649 6.585548 10.596703 7.417952 28 C 6.136827 8.537849 7.935593 11.944010 8.799312 29 C 6.574815 8.974322 8.560676 12.968179 9.573899 30 C 5.854472 8.179283 7.946962 12.750450 9.092528 31 C 4.506560 6.813914 6.585651 11.490647 7.752127 32 H 6.802504 8.040112 7.144449 9.017932 7.252927 33 H 5.688165 7.593779 7.199247 11.311225 8.077991 34 H 2.489646 4.245323 3.229470 7.127381 3.830099 35 H 2.120816 4.259073 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209917 6.601500 2.936581 37 H 4.818101 2.734929 2.724660 4.588577 2.160808 38 H 6.861879 5.068456 4.649429 2.673530 3.405619 39 H 6.185298 5.879596 4.636445 2.673578 3.405806 40 H 3.776261 4.027364 2.685752 4.597609 2.150682 41 H 4.924991 7.180643 6.337444 9.864256 6.984473 42 H 7.639957 10.041067 9.638792 13.993279 10.647320 43 H 6.488254 8.719918 8.630992 13.624776 9.850628 44 H 3.343054 5.069783 4.941495 9.816880 6.063104 45 H 2.571579 3.923263 3.505733 8.053063 4.429427 46 H 2.756874 4.791227 4.174153 8.553962 5.068665 47 H 2.695101 4.494762 4.395880 9.426951 5.581259 48 H 3.437675 5.711760 5.399198 10.229369 6.521031 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038286 9.086711 9.048663 7.955568 6.740592 27 C 8.739237 9.657337 9.422905 8.216286 7.123881 28 C 10.121144 11.043230 10.791148 9.566192 8.494254 29 C 10.854859 11.876019 11.752678 10.586031 9.433961 30 C 10.305432 11.423972 11.461920 10.391423 9.153722 31 C 8.942458 10.082142 10.175744 9.154195 7.887204 32 H 8.052804 8.508259 8.217809 7.430333 6.913494 33 H 9.089791 10.064363 10.129102 9.234569 8.168014 34 H 5.155271 6.041789 5.873082 4.756916 3.574070 35 H 6.798177 8.069729 8.394619 7.545775 6.169707 36 H 2.924867 4.245394 5.261167 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327007 9.130442 8.762337 7.500641 6.509489 42 H 11.934164 12.945728 12.796273 11.610258 10.478410 43 H 11.013352 12.183945 12.307603 11.286242 10.016525 44 H 7.009637 8.170415 8.489852 7.733003 6.498157 45 H 5.364688 6.456051 6.741644 6.029227 4.846724 46 H 6.425470 7.411136 7.280427 6.125332 4.893933 47 H 6.780641 7.934290 8.075960 7.110753 5.798498 48 H 7.825722 8.926567 8.915987 7.805405 6.523573 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463814 6.245568 7.015993 7.070936 33 H 3.044602 3.538524 3.906552 3.883818 3.429586 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287380 8.326634 9.605387 10.008476 9.166960 37 H 8.326560 9.166299 10.530254 11.147873 10.474729 38 H 10.060621 10.676256 12.062378 12.863769 12.365110 39 H 8.192234 8.270733 9.572523 10.686794 10.632462 40 H 5.931151 6.198638 7.549484 8.541137 8.353978 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347509 3.694318 4.800469 5.516772 5.290120 47 H 4.007647 4.731060 5.656815 5.990290 5.435600 48 H 2.667874 3.178210 3.938820 4.281187 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434431 4.965710 4.924723 0.000000 35 H 2.796606 7.125243 4.720580 3.515374 0.000000 36 H 7.805689 8.861246 8.518267 5.285996 5.201888 37 H 9.093200 8.517726 9.254875 5.684275 6.805405 38 H 11.009677 9.276725 10.904653 7.065813 8.938827 39 H 9.467885 7.465792 9.520464 5.037474 8.088556 40 H 7.143740 6.519539 7.581099 2.783358 5.628342 41 H 3.371838 5.125051 4.127349 3.185701 4.516307 42 H 3.388287 7.774452 4.645831 6.937066 6.028439 43 H 2.134542 7.864241 3.942674 6.556791 4.534057 44 H 2.799576 5.165051 2.694562 3.631033 2.580168 45 H 4.099090 4.604304 3.798734 2.525957 3.094546 46 H 4.288571 7.319562 6.176966 2.624355 3.062927 47 H 4.442129 8.545728 6.759400 3.894334 2.514833 48 H 3.111812 7.776615 5.647055 3.725714 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709169 2.464213 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866750 10.172345 7.450364 5.536723 42 H 11.070686 12.230958 13.937817 11.672020 9.566261 43 H 9.655700 11.096938 13.091862 11.581541 9.261090 44 H 5.955829 7.009052 8.972999 8.261442 6.070490 45 H 4.829009 5.474437 7.277481 6.601030 4.538309 46 H 5.804417 6.861101 8.438362 6.353465 4.009286 47 H 5.388525 6.968956 8.867600 7.527511 5.133001 48 H 6.710711 8.105497 9.918283 8.070926 5.680731 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966342 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522805 6.479797 6.126914 4.755448 4.377546 47 H 4.896047 6.910792 6.020252 4.915510 4.848512 48 H 3.518273 5.183752 4.622197 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934032258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000002 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3350 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1107 589. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000129 -0.000002899 -0.000001224 2 9 -0.000000993 -0.000001320 -0.000000267 3 9 0.000001041 0.000002910 0.000000919 4 8 0.000000451 0.000000886 0.000000216 5 7 -0.000001951 0.000000723 0.000000902 6 7 -0.000002125 0.000001439 0.000001102 7 7 -0.000002892 0.000002212 0.000001705 8 7 0.000000567 -0.000000996 -0.000000328 9 7 0.000001260 0.000001257 0.000000129 10 6 -0.000002633 0.000002209 0.000001712 11 6 -0.000002594 0.000001154 0.000001254 12 6 -0.000001361 -0.000000224 0.000000284 13 6 -0.000000083 -0.000000045 0.000000033 14 6 0.000000541 -0.000001077 -0.000000698 15 6 0.000001842 -0.000000874 -0.000000894 16 6 0.000000580 -0.000001610 -0.000000649 17 6 0.000000289 -0.000002679 -0.000001139 18 6 0.000000570 -0.000001480 -0.000000949 19 6 0.000001375 0.000000617 0.000000222 20 6 0.000000591 -0.000000919 -0.000000574 21 6 0.000000181 -0.000001403 -0.000000806 22 6 0.000000171 -0.000000783 -0.000000393 23 6 0.000000922 0.000000220 -0.000000261 24 6 0.000001388 0.000000723 -0.000000318 25 6 0.000001059 0.000000219 -0.000000269 26 6 -0.000000020 0.000000390 0.000000178 27 6 0.000000520 0.000001481 0.000000463 28 6 0.000000536 0.000001864 0.000000606 29 6 0.000000087 0.000001185 0.000000478 30 6 -0.000000435 0.000000103 0.000000168 31 6 -0.000000500 -0.000000239 0.000000002 32 1 -0.000002804 0.000002948 0.000002012 33 1 -0.000002598 0.000000835 0.000001060 34 1 0.000000466 0.000000548 0.000000104 35 1 0.000000104 -0.000001727 -0.000000771 36 1 0.000000003 -0.000003294 -0.000001385 37 1 -0.000000248 -0.000002290 -0.000000855 38 1 0.000000060 -0.000001298 -0.000000494 39 1 0.000001870 0.000001536 0.000000142 40 1 0.000001538 0.000000541 -0.000000146 41 1 0.000000870 0.000002033 0.000000600 42 1 0.000000130 0.000001518 0.000000594 43 1 -0.000000804 -0.000000458 0.000000044 44 1 -0.000001882 -0.000000905 0.000000145 45 1 -0.000001493 -0.000000594 0.000000185 46 1 0.000002288 -0.000000198 -0.000000709 47 1 0.000002292 -0.000001632 -0.000001318 48 1 0.000001955 -0.000000608 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000048 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= 4.55D-12 DEPred=-1.33D-11 R=-3.42D-01 Trust test=-3.42D-01 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.86916064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79348 0.20652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 -0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 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-3.13389 -0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.642747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947394 6.664819 2 9 0 -2.011682 10.803052 2.889760 3 9 0 2.350267 9.529788 -0.057527 4 8 0 1.107040 8.410695 4.442014 5 7 0 1.134210 11.170562 5.057571 6 7 0 2.182584 10.901262 5.861195 7 7 0 2.702029 12.555248 4.412905 8 7 0 -0.483030 7.355935 6.490640 9 7 0 3.712637 4.225102 12.039496 10 6 0 3.095506 11.755741 5.439667 11 6 0 1.462520 12.152727 4.199075 12 6 0 -0.086754 10.392898 5.137865 13 6 0 -0.045006 9.172791 4.182605 14 6 0 -1.330217 8.307875 4.366042 15 6 0 -1.303478 7.079284 3.446901 16 6 0 -1.463205 7.860771 5.798677 17 6 0 -2.194698 7.255921 8.035760 18 6 0 -0.875984 7.013159 7.769642 19 6 0 2.938063 4.698393 11.320597 20 6 0 0.107489 6.424503 8.696825 21 6 0 -0.142953 6.372185 10.074309 22 6 0 0.779632 5.804013 10.938440 23 6 0 1.975768 5.285863 10.427735 24 6 0 2.242380 5.340242 9.055391 25 6 0 1.310164 5.907504 8.199308 26 6 0 0.060982 9.664508 2.744028 27 6 0 1.175199 9.353321 1.965701 28 6 0 1.265692 9.842707 0.671719 29 6 0 0.286426 10.641199 0.103398 30 6 0 -0.830067 10.957695 0.870894 31 6 0 -0.920389 10.467511 2.162835 32 1 0 4.075852 11.808466 5.891472 33 1 0 0.775052 12.536840 3.457778 34 1 0 0.974047 7.975499 5.303723 35 1 0 -2.195505 8.928121 4.118688 36 1 0 -2.751214 7.051402 8.938310 37 1 0 -1.057020 6.792824 10.479337 38 1 0 0.584457 5.766641 12.004084 39 1 0 3.171358 4.937428 8.667964 40 1 0 1.505788 5.947123 7.134038 41 1 0 1.965573 8.736572 2.373478 42 1 0 0.399762 11.002882 -0.911423 43 1 0 -1.629392 11.578478 0.483747 44 1 0 -0.934985 11.038162 4.903597 45 1 0 -0.171381 10.052846 6.171524 46 1 0 -0.415509 6.478918 3.655507 47 1 0 -2.191307 6.465044 3.611125 48 1 0 -1.283016 7.385913 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828141 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660592 4.226025 4.800401 0.000000 5 N 5.455234 3.838112 5.507737 2.827811 0.000000 6 N 5.987375 5.141102 6.077856 3.061666 1.348118 7 N 7.641762 5.254449 5.409428 4.440964 2.188837 8 N 2.555513 5.213993 7.458666 2.799591 4.384122 9 N 9.343841 12.639419 13.279070 9.057045 10.180126 10 C 7.260204 5.787314 5.977406 4.017293 2.082093 11 C 6.584099 3.950444 5.078048 3.766721 1.345158 12 C 4.072486 2.987900 5.803114 2.416295 1.449815 13 C 4.022182 2.863042 4.882980 1.405451 2.479356 14 C 2.842614 2.978206 5.882772 2.440607 3.840129 15 C 3.723275 3.831240 5.624575 2.928054 5.027438 16 C 1.734138 4.173684 7.184936 2.957889 4.272062 17 C 1.716966 6.252755 9.556593 5.014976 5.939331 18 C 2.539539 6.282224 8.832140 4.118082 5.355391 19 C 8.188734 11.525876 12.375362 8.027997 9.185224 20 C 3.984525 7.575261 9.555707 4.800779 6.068229 21 C 4.696682 8.645372 10.901408 6.118885 7.058557 22 C 6.071702 9.877402 11.715784 7.007535 7.969328 23 C 6.755381 10.156780 11.317768 6.807945 8.011027 24 C 6.293532 9.271156 10.030415 5.656848 7.155644 25 C 4.977563 7.949361 9.076237 4.519345 6.131986 26 C 5.240786 2.369274 3.620454 2.355725 2.961840 27 C 6.417431 3.621024 2.346354 2.650531 3.586601 28 C 7.575731 4.072242 1.343883 4.036205 4.584341 29 C 7.801789 3.615427 2.349590 4.946933 5.053988 30 C 6.868850 2.344345 3.607688 4.795049 4.629466 31 C 5.548991 1.353488 4.062822 3.679077 3.618722 32 H 8.065485 6.861429 6.600046 4.739159 3.123391 33 H 6.732126 3.330849 4.886823 4.254880 2.134255 34 H 4.165823 4.768316 5.749156 0.974487 3.208530 35 H 2.834383 2.249315 6.202163 3.358433 4.122747 36 H 2.452842 7.155888 10.634500 6.078690 6.864702 37 H 4.417750 8.636839 11.407282 6.614373 7.304904 38 H 6.771130 10.732020 12.757814 8.028014 8.818085 39 H 7.120632 9.729187 9.894350 5.846679 7.485778 40 H 4.918509 7.346191 8.078815 3.670856 5.633303 41 H 6.582531 4.511701 2.585917 2.263209 3.717503 42 H 8.834248 4.505995 2.589134 5.989905 6.016346 43 H 7.291712 2.556625 4.508636 5.761144 5.359454 44 H 4.094849 2.295668 6.138471 3.359539 2.079136 45 H 3.531242 3.836598 6.740429 2.705961 2.048108 46 H 4.207414 4.672501 5.544723 2.582345 5.136042 47 H 3.481091 4.401244 6.593752 3.918549 5.940806 48 H 4.619232 3.528300 4.881611 3.307198 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480071 6.441618 0.000000 9 N 9.224076 11.339204 7.628600 0.000000 10 C 1.319563 1.359513 5.767907 10.032403 0.000000 11 C 2.201658 1.320655 5.660887 11.374641 2.088853 12 C 2.435474 3.602588 3.348160 10.005478 3.474939 13 C 3.281377 4.363515 2.969824 10.016499 4.256131 14 C 4.615291 5.856739 2.477465 10.048945 5.712046 15 C 5.708674 6.852987 3.164493 10.350867 6.722456 16 C 4.747659 6.427103 1.301697 8.885677 6.006789 17 C 6.097363 8.073777 2.308074 7.753217 7.414467 18 C 5.302297 7.401663 1.381215 6.860055 6.610113 19 C 8.297674 10.464324 6.488057 1.157923 9.187833 20 C 5.691062 7.916417 2.466482 5.385898 6.925274 21 C 6.608403 8.853004 3.731769 4.830891 7.807060 22 C 7.329982 9.584227 4.877059 3.508248 8.427505 23 C 7.240771 9.463065 5.082480 2.596094 8.245844 24 C 6.413377 8.591872 4.250744 3.508571 7.413495 25 C 5.582608 7.776030 2.869328 4.832122 6.708572 26 C 3.968310 4.256367 4.434249 11.372223 4.565967 27 C 4.311128 4.309566 5.216737 11.585273 4.639788 28 C 5.375118 4.839155 6.565204 12.913999 5.453553 29 C 6.067559 5.298167 7.223703 13.977684 6.132609 30 C 5.829438 5.251068 6.683910 13.809477 6.076239 31 C 4.847107 4.747986 5.348185 12.569050 5.340840 32 H 2.099620 2.152030 6.400581 9.769214 1.080735 33 H 3.229964 2.150778 6.133742 12.302856 3.150000 34 H 3.214253 4.975297 1.978814 8.181442 4.336968 35 H 5.108549 6.101513 3.321219 10.943661 6.142899 36 H 6.973694 8.972707 3.350893 7.706276 8.279821 37 H 6.978648 9.172654 4.068939 5.637102 8.201968 38 H 8.164154 10.401696 5.836390 3.487565 9.233972 39 H 6.665054 8.738249 4.893309 3.488211 7.544339 40 H 5.159620 7.245887 2.520736 5.647925 6.256048 41 H 4.110614 4.391346 4.985262 10.809140 4.449005 42 H 7.004080 6.004893 8.298800 14.987987 6.940473 43 H 6.626215 5.929045 7.431472 14.701862 6.849614 44 H 3.264195 3.971171 4.035066 10.905926 4.128819 45 H 2.521362 4.196575 2.733549 9.136810 3.756064 46 H 5.583213 6.871279 2.968450 9.613144 6.584474 47 H 6.623728 7.853546 3.464608 10.531445 7.699703 48 H 6.029655 6.830777 4.169488 11.308921 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435023 2.956849 2.518804 1.506661 2.483361 17 C 7.216239 4.762546 4.810652 3.914175 4.677937 18 C 6.680772 4.355659 4.268650 3.669756 4.344330 19 C 10.414432 8.933256 8.936994 8.922578 9.254965 20 C 7.407997 5.334050 5.287204 4.936575 5.475515 21 C 8.397058 6.366927 6.524198 6.143354 6.765304 22 C 9.283940 7.446822 7.594077 7.342833 7.879646 23 C 9.285119 7.636656 7.628459 7.536989 7.918450 24 C 8.402496 6.804499 6.607920 6.600022 6.859485 25 C 7.418078 5.607367 5.350933 5.237109 5.548834 26 C 3.205106 2.506558 1.523983 2.531170 3.006520 27 C 3.592658 3.568735 2.536958 3.623770 3.675464 28 C 4.221040 4.698753 3.806972 4.768908 4.683885 29 C 4.521337 5.054382 4.348103 5.121335 5.137514 30 C 4.214362 4.367900 3.843128 4.414495 4.679958 31 C 3.558719 3.090520 2.553833 3.112251 3.643578 32 H 3.132448 4.460835 5.181552 6.618660 7.568242 33 H 1.081515 2.856902 3.537612 4.810535 5.839976 34 H 4.348342 2.645113 1.931031 2.509850 3.072150 35 H 4.877058 2.762448 2.165317 1.092984 2.159909 36 H 8.138760 5.719119 5.868610 4.950110 5.679110 37 H 8.632400 6.514083 6.807147 6.304157 7.042582 38 H 10.122808 8.306487 8.554157 8.274269 8.860739 39 H 8.657461 7.269047 6.957136 7.080298 7.202166 40 H 6.864794 5.126969 4.639057 4.612794 4.771660 41 H 3.905891 3.820641 2.739645 3.875091 3.819101 42 H 5.344978 6.099399 5.431038 6.173130 6.106606 43 H 4.867580 5.044417 4.688193 5.085132 5.397152 44 H 2.736172 1.091211 2.188950 2.810630 4.234437 45 H 3.312052 1.091443 2.178593 2.765428 4.188947 46 H 6.001213 4.198178 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788068 4.239796 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263977 1.438171 2.789805 24 C 5.539911 4.939345 3.765102 2.455015 2.421146 25 C 4.155701 3.758860 2.487233 3.722156 1.400441 26 C 3.861022 6.236330 5.758850 10.319759 6.777580 27 C 4.886776 7.252648 6.585548 10.596703 7.417952 28 C 6.136827 8.537849 7.935593 11.944010 8.799312 29 C 6.574815 8.974322 8.560676 12.968179 9.573899 30 C 5.854473 8.179282 7.946962 12.750449 9.092527 31 C 4.506560 6.813913 6.585651 11.490646 7.752127 32 H 6.802504 8.040114 7.144451 9.017932 7.252929 33 H 5.688165 7.593776 7.199246 11.311223 8.077990 34 H 2.489646 4.245323 3.229469 7.127381 3.830099 35 H 2.120816 4.259073 4.328704 9.803652 5.703615 36 H 3.488745 1.079877 2.209917 6.601500 2.936580 37 H 4.818099 2.734930 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673531 3.405619 39 H 6.185298 5.879596 4.636444 2.673579 3.405806 40 H 3.776262 4.027362 2.685751 4.597609 2.150682 41 H 4.924991 7.180642 6.337443 9.864257 6.984473 42 H 7.639957 10.041067 9.638792 13.993279 10.647320 43 H 6.488254 8.719918 8.630992 13.624776 9.850628 44 H 3.343052 5.069780 4.941492 9.816876 6.063100 45 H 2.571579 3.923261 3.505731 8.053059 4.429424 46 H 2.756875 4.791228 4.174153 8.553964 5.068666 47 H 2.695101 4.494763 4.395880 9.426953 5.581259 48 H 3.437675 5.711760 5.399198 10.229370 6.521031 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086709 9.048662 7.955569 6.740594 27 C 8.739234 9.657334 9.422905 8.216288 7.123884 28 C 10.121141 11.043227 10.791148 9.566194 8.494257 29 C 10.854856 11.876016 11.752678 10.586033 9.433963 30 C 10.305429 11.423969 11.461919 10.391425 9.153724 31 C 8.942455 10.082139 10.175743 9.154197 7.887206 32 H 8.052801 8.508256 8.217809 7.430339 6.913501 33 H 9.089784 10.064357 10.129100 9.234573 8.168019 34 H 5.155269 6.041787 5.873082 4.756918 3.574072 35 H 6.798175 8.069728 8.394619 7.545776 6.169708 36 H 2.924868 4.245394 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327005 9.130440 8.762337 7.500643 6.509492 42 H 11.934161 12.945725 12.796273 11.610259 10.478412 43 H 11.013349 12.183942 12.307602 11.286243 10.016527 44 H 7.009630 8.170407 8.489848 7.733003 6.498157 45 H 5.364681 6.456044 6.741640 6.029226 4.846725 46 H 6.425472 7.411138 7.280429 6.125333 4.893933 47 H 6.780643 7.934292 8.075961 7.110752 5.798497 48 H 7.825723 8.926568 8.915988 7.805406 6.523573 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463809 6.245561 7.015986 7.070930 33 H 3.044606 3.538532 3.906560 3.883823 3.429588 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742935 4.022164 4.969704 5.021671 4.065927 36 H 7.287380 8.326634 9.605386 10.008475 9.166959 37 H 8.326555 9.166294 10.530250 11.147868 10.474724 38 H 10.060618 10.676253 12.062375 12.863765 12.365106 39 H 8.192237 8.270737 9.572527 10.686797 10.632466 40 H 5.931155 6.198643 7.549489 8.541141 8.353983 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990338 4.917406 4.969038 4.034870 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347510 3.694318 4.800469 5.516772 5.290121 47 H 4.007648 4.731060 5.656816 5.990291 5.435602 48 H 2.667875 3.178211 3.938820 4.281188 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965711 4.924727 0.000000 35 H 2.796606 7.125242 4.720579 3.515374 0.000000 36 H 7.805689 8.861248 8.518263 5.285995 5.201888 37 H 9.093195 8.517720 9.254863 5.684271 6.805402 38 H 11.009673 9.276719 10.904643 7.065810 8.938826 39 H 9.467888 7.465802 9.520472 5.037477 8.088558 40 H 7.143745 6.519551 7.581110 2.783364 5.628344 41 H 3.371838 5.125046 4.127358 3.185701 4.516307 42 H 3.388287 7.774444 4.645836 6.937066 6.028438 43 H 2.134542 7.864235 3.942673 6.556791 4.534057 44 H 2.799576 5.165051 2.694560 3.631033 2.580167 45 H 4.099090 4.604305 3.798734 2.525956 3.094546 46 H 4.288571 7.319559 6.176969 2.624354 3.062927 47 H 4.442130 8.545726 6.759402 3.894333 2.514834 48 H 3.111814 7.776613 5.647059 3.725713 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304760 0.000000 38 H 4.709169 2.464214 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866746 10.172342 7.450367 5.536729 42 H 11.070686 12.230954 13.937813 11.672024 9.566266 43 H 9.655699 11.096933 13.091857 11.581544 9.261095 44 H 5.955825 7.009042 8.972990 8.261444 6.070495 45 H 4.829007 5.474427 7.277472 6.601032 4.538314 46 H 5.804417 6.861103 8.438364 6.353466 4.009285 47 H 5.388526 6.968959 8.867603 7.527510 5.132998 48 H 6.710711 8.105497 9.918284 8.070927 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966343 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522804 6.479797 6.126915 4.755448 4.377545 47 H 4.896046 6.910793 6.020254 4.915510 4.848512 48 H 3.518273 5.183754 4.622199 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934667830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2770 372. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000095 -0.000003003 -0.000001255 2 9 -0.000000947 -0.000001332 -0.000000259 3 9 0.000001052 0.000002899 0.000000895 4 8 0.000000434 0.000000827 0.000000248 5 7 -0.000001944 0.000000786 0.000000878 6 7 -0.000002063 0.000001339 0.000001127 7 7 -0.000002908 0.000002122 0.000001690 8 7 0.000000534 -0.000000823 -0.000000587 9 7 0.000001295 0.000001227 0.000000164 10 6 -0.000002672 0.000002319 0.000001730 11 6 -0.000002524 0.000001226 0.000001222 12 6 -0.000001474 -0.000000293 0.000000316 13 6 -0.000000125 0.000000023 -0.000000019 14 6 0.000000524 -0.000001113 -0.000000605 15 6 0.000001873 -0.000000839 -0.000000857 16 6 0.000000499 -0.000001557 -0.000000810 17 6 0.000000102 -0.000002654 -0.000001097 18 6 0.000000447 -0.000001517 -0.000000766 19 6 0.000000963 0.000000883 -0.000000156 20 6 0.000000633 -0.000000936 -0.000000550 21 6 0.000000199 -0.000001492 -0.000000604 22 6 0.000000492 -0.000000984 -0.000000517 23 6 0.000001019 0.000000165 -0.000000177 24 6 0.000001399 0.000000732 0.000000111 25 6 0.000001236 0.000000184 -0.000000253 26 6 -0.000000041 0.000000416 0.000000182 27 6 0.000000528 0.000001485 0.000000445 28 6 0.000000520 0.000001855 0.000000650 29 6 0.000000087 0.000001194 0.000000453 30 6 -0.000000421 0.000000105 0.000000171 31 6 -0.000000513 -0.000000260 0.000000052 32 1 -0.000002827 0.000002949 0.000002006 33 1 -0.000002585 0.000000804 0.000001059 34 1 0.000000517 0.000000558 0.000000104 35 1 0.000000130 -0.000001745 -0.000000759 36 1 0.000000024 -0.000003317 -0.000001376 37 1 -0.000000305 -0.000002307 -0.000000870 38 1 0.000000024 -0.000001322 -0.000000580 39 1 0.000001815 0.000001611 0.000000135 40 1 0.000001541 0.000000593 -0.000000220 41 1 0.000000865 0.000002036 0.000000592 42 1 0.000000125 0.000001517 0.000000592 43 1 -0.000000804 -0.000000454 0.000000038 44 1 -0.000001859 -0.000000895 0.000000136 45 1 -0.000001470 -0.000000569 0.000000182 46 1 0.000002265 -0.000000202 -0.000000728 47 1 0.000002288 -0.000001634 -0.000001325 48 1 0.000001957 -0.000000608 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000053 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 4.91D-11 DEPred=-2.64D-12 R=-1.86D+01 Trust test=-1.86D+01 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.13981303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481062D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 -0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 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-0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.627786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947343 6.664802 2 9 0 -2.011671 10.803075 2.889779 3 9 0 2.350244 9.529772 -0.057542 4 8 0 1.107030 8.410672 4.442001 5 7 0 1.134237 11.170537 5.057571 6 7 0 2.182613 10.901220 5.861186 7 7 0 2.702066 12.555212 4.412905 8 7 0 -0.483034 7.355947 6.490643 9 7 0 3.712655 4.225173 12.039517 10 6 0 3.095541 11.755694 5.439659 11 6 0 1.462552 12.152705 4.199080 12 6 0 -0.086736 10.392887 5.137869 13 6 0 -0.045008 9.172784 4.182602 14 6 0 -1.330228 8.307882 4.366043 15 6 0 -1.303512 7.079299 3.446892 16 6 0 -1.463213 7.860767 5.798674 17 6 0 -2.194716 7.255873 8.035743 18 6 0 -0.875993 7.013146 7.769637 19 6 0 2.938076 4.698449 11.320613 20 6 0 0.107486 6.424506 8.696825 21 6 0 -0.142986 6.372138 10.074301 22 6 0 0.779605 5.803983 10.938438 23 6 0 1.975776 5.285901 10.427745 24 6 0 2.242417 5.340331 9.055410 25 6 0 1.310194 5.907575 8.199321 26 6 0 0.060978 9.664507 2.744027 27 6 0 1.175186 9.353310 1.965692 28 6 0 1.265677 9.842701 0.671712 29 6 0 0.286418 10.641208 0.103401 30 6 0 -0.830067 10.957715 0.870906 31 6 0 -0.920387 10.467525 2.162846 32 1 0 4.075891 11.808406 5.891459 33 1 0 0.775084 12.536830 3.457790 34 1 0 0.974041 7.975487 5.303715 35 1 0 -2.195510 8.928142 4.118701 36 1 0 -2.751238 7.051333 8.938285 37 1 0 -1.057081 6.792723 10.479322 38 1 0 0.584407 5.766572 12.004075 39 1 0 3.171421 4.937569 8.667992 40 1 0 1.505842 5.947233 7.134057 41 1 0 1.965555 8.736549 2.373461 42 1 0 0.399752 11.002896 -0.911418 43 1 0 -1.629386 11.578510 0.483767 44 1 0 -0.934960 11.038162 4.903608 45 1 0 -0.171361 10.052832 6.171527 46 1 0 -0.415548 6.478921 3.655485 47 1 0 -2.191347 6.465068 3.611118 48 1 0 -1.283055 7.385937 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828163 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660602 4.226024 4.800402 0.000000 5 N 5.455280 3.838110 5.507737 2.827812 0.000000 6 N 5.987421 5.141100 6.077855 3.061665 1.348118 7 N 7.641809 5.254448 5.409433 4.440968 2.188837 8 N 2.555512 5.213985 7.458667 2.799586 4.384103 9 N 9.343842 12.639399 13.279073 9.057038 10.180074 10 C 7.260251 5.787312 5.977409 4.017296 2.082093 11 C 6.584145 3.950442 5.078052 3.766725 1.345158 12 C 4.072529 2.987898 5.803114 2.416296 1.449815 13 C 4.022200 2.863042 4.882980 1.405451 2.479356 14 C 2.842613 2.978205 5.882771 2.440607 3.840129 15 C 3.723247 3.831236 5.624572 2.928055 5.027438 16 C 1.734138 4.173686 7.184936 2.957889 4.272068 17 C 1.716966 6.252767 9.556597 5.014985 5.939363 18 C 2.539539 6.282224 8.832143 4.118085 5.355393 19 C 8.188735 11.525858 12.375364 8.027990 9.185176 20 C 3.984525 7.575254 9.555710 4.800778 6.068212 21 C 4.696681 8.645378 10.901427 6.118903 7.058578 22 C 6.071701 9.877401 11.715801 7.007548 7.969333 23 C 6.755382 10.156765 11.317770 6.807940 8.010986 24 C 6.293535 9.271129 10.030401 5.656823 7.155563 25 C 4.977566 7.949336 9.076222 4.519317 6.131910 26 C 5.240799 2.369273 3.620454 2.355725 2.961840 27 C 6.417439 3.621024 2.346354 2.650531 3.586600 28 C 7.575737 4.072242 1.343883 4.036205 4.584341 29 C 7.801798 3.615427 2.349590 4.946933 5.053987 30 C 6.868862 2.344345 3.607688 4.795048 4.629465 31 C 5.549007 1.353487 4.062822 3.679077 3.618720 32 H 8.065531 6.861427 6.600049 4.739162 3.123391 33 H 6.732169 3.330847 4.886828 4.254884 2.134255 34 H 4.165834 4.768315 5.749158 0.974487 3.208520 35 H 2.834386 2.249315 6.202164 3.358433 4.122745 36 H 2.452841 7.155903 10.634504 6.078701 6.864743 37 H 4.417747 8.636859 11.407314 6.614407 7.304965 38 H 6.771128 10.732026 12.757840 8.028037 8.818111 39 H 7.120636 9.729150 9.894322 5.846637 7.485663 40 H 4.918515 7.346156 8.078781 3.670797 5.633187 41 H 6.582536 4.511701 2.585917 2.263210 3.717503 42 H 8.834256 4.505995 2.589134 5.989905 6.016345 43 H 7.291726 2.556625 4.508636 5.761144 5.359453 44 H 4.094898 2.295665 6.138470 3.359540 2.079135 45 H 3.531293 3.836597 6.740429 2.705962 2.048109 46 H 4.207387 4.672497 5.544716 2.582347 5.136043 47 H 3.481045 4.401241 6.593749 3.918550 5.940806 48 H 4.619207 3.528294 4.881610 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480050 6.441600 0.000000 9 N 9.224013 11.339138 7.628602 0.000000 10 C 1.319563 1.359513 5.767888 10.032332 0.000000 11 C 2.201658 1.320655 5.660870 11.374585 2.088853 12 C 2.435474 3.602588 3.348142 10.005440 3.474940 13 C 3.281376 4.363517 2.969817 10.016486 4.256132 14 C 4.615290 5.856740 2.477467 10.048950 5.712047 15 C 5.708674 6.852989 3.164512 10.350902 6.722458 16 C 4.747664 6.427109 1.301697 8.885678 6.006795 17 C 6.097398 8.073811 2.308074 7.753218 7.414503 18 C 5.302299 7.401666 1.381215 6.860056 6.610116 19 C 8.297616 10.464265 6.488058 1.157923 9.187769 20 C 5.691043 7.916399 2.466482 5.385899 6.925255 21 C 6.608429 8.853030 3.731772 4.830890 7.807089 22 C 7.329989 9.584233 4.877062 3.508247 8.427513 23 C 7.240722 9.463016 5.082481 2.596094 8.245792 24 C 6.413278 8.591777 4.250744 3.508571 7.413390 25 C 5.582515 7.775945 2.869326 4.832122 6.708478 26 C 3.968308 4.256369 4.434245 11.372213 4.565968 27 C 4.311126 4.309570 5.216736 11.585270 4.639790 28 C 5.375116 4.839159 6.565203 12.913997 5.453555 29 C 6.067557 5.298169 7.223701 13.977678 6.132610 30 C 5.829436 5.251069 6.683907 13.809465 6.076238 31 C 4.847104 4.747986 5.348179 12.569036 5.340839 32 H 2.099620 2.152030 6.400563 9.769134 1.080735 33 H 3.229964 2.150778 6.133727 12.302805 3.150000 34 H 3.214240 4.975289 1.978811 8.181435 4.336958 35 H 5.108547 6.101512 3.321217 10.943659 6.142898 36 H 6.973740 8.972752 3.350893 7.706279 8.279868 37 H 6.978721 9.172725 4.068945 5.637101 8.202045 38 H 8.164188 10.401730 5.836393 3.487564 9.234010 39 H 6.664911 8.738109 4.893306 3.488212 7.544184 40 H 5.159478 7.245758 2.520732 5.647925 6.255904 41 H 4.110613 4.391352 4.985262 10.809140 4.449008 42 H 7.004078 6.004895 8.298799 14.987981 6.940473 43 H 6.626212 5.929043 7.431468 14.701848 6.849613 44 H 3.264195 3.971170 4.035049 10.905886 4.128818 45 H 2.521362 4.196575 2.733526 9.136766 3.756063 46 H 5.583215 6.871282 2.968476 9.613190 6.584478 47 H 6.623728 7.853548 3.464630 10.531490 7.699706 48 H 6.029655 6.830779 4.169504 11.308957 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956854 2.518806 1.506662 2.483360 17 C 7.216270 4.762574 4.810664 3.914174 4.677924 18 C 6.680774 4.355661 4.268652 3.669758 4.344338 19 C 10.414381 8.933221 8.936982 8.922582 9.254998 20 C 7.407981 5.334036 5.287200 4.936577 5.475533 21 C 8.397079 6.366942 6.524211 6.143359 6.765312 22 C 9.283945 7.446824 7.594084 7.342839 7.879662 23 C 9.285078 7.636626 7.628449 7.536993 7.918479 24 C 8.402414 6.804440 6.607894 6.600024 6.859526 25 C 7.418004 5.607310 5.350905 5.237110 5.548872 26 C 3.205108 2.506558 1.523983 2.531169 3.006518 27 C 3.592661 3.568735 2.536958 3.623769 3.675462 28 C 4.221043 4.698753 3.806972 4.768907 4.683881 29 C 4.521338 5.054381 4.348103 5.121335 5.137509 30 C 4.214361 4.367899 3.843128 4.414494 4.679953 31 C 3.558719 3.090519 2.553833 3.112251 3.643574 32 H 3.132447 4.460836 5.181553 6.618661 7.568244 33 H 1.081515 2.856902 3.537614 4.810536 5.839976 34 H 4.348335 2.645105 1.931030 2.509855 3.072164 35 H 4.877057 2.762446 2.165316 1.092984 2.159909 36 H 8.138801 5.719153 5.868624 4.950109 5.679092 37 H 8.632462 6.514129 6.807177 6.304165 7.042579 38 H 10.122835 8.306505 8.554174 8.274275 8.860750 39 H 8.657343 7.268965 6.957096 7.080298 7.202216 40 H 6.864681 5.126882 4.639008 4.612793 4.771711 41 H 3.905895 3.820642 2.739645 3.875090 3.819101 42 H 5.344979 6.099398 5.431038 6.173129 6.106602 43 H 4.867579 5.044416 4.688193 5.085132 5.397147 44 H 2.736170 1.091211 2.188950 2.810630 4.234436 45 H 3.312051 1.091443 2.178593 2.765428 4.188949 46 H 6.001215 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092018 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024286 2.501933 3.721219 1.401042 22 C 5.973087 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400441 26 C 3.861024 6.236339 5.758852 10.319750 6.777578 27 C 4.886777 7.252655 6.585551 10.596700 7.417952 28 C 6.136827 8.537854 7.935595 11.944008 8.799312 29 C 6.574816 8.974328 8.560678 12.968173 9.573898 30 C 5.854474 8.179291 7.946963 12.750439 9.092524 31 C 4.506562 6.813923 6.585652 11.490634 7.752123 32 H 6.802509 8.040150 7.144454 9.017861 7.252909 33 H 5.688170 7.593805 7.199248 11.311177 8.077975 34 H 2.489649 4.245332 3.229473 7.127374 3.830098 35 H 2.120816 4.259073 4.328703 9.803650 5.703613 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734922 2.724660 4.588576 2.160809 38 H 6.861881 5.068452 4.649429 2.673530 3.405619 39 H 6.185297 5.879600 4.636445 2.673579 3.405806 40 H 3.776261 4.027370 2.685754 4.597608 2.150682 41 H 4.924991 7.180647 6.337447 9.864258 6.984475 42 H 7.639958 10.041073 9.638794 13.993274 10.647319 43 H 6.488256 8.719927 8.630993 13.624763 9.850624 44 H 3.343058 5.069809 4.941493 9.816838 6.063086 45 H 2.571585 3.923296 3.505732 8.053018 4.429405 46 H 2.756875 4.791216 4.174164 8.554008 5.068691 47 H 2.695099 4.494740 4.395887 9.426995 5.581280 48 H 3.437675 5.711748 5.399205 10.229404 6.521048 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086717 9.048655 7.955547 6.740571 27 C 8.739251 9.657348 9.422903 8.216269 7.123864 28 C 10.121157 11.043241 10.791147 9.566177 8.494239 29 C 10.854870 11.876026 11.752673 10.586014 9.433945 30 C 10.305440 11.423975 11.461911 10.391403 9.153704 31 C 8.942465 10.082143 10.175733 9.154173 7.887184 32 H 8.052832 8.508266 8.217752 7.430222 6.913400 33 H 9.089802 10.064360 10.129062 9.234501 8.167954 34 H 5.155285 6.041799 5.873076 4.756893 3.574043 35 H 6.798176 8.069727 8.394617 7.545772 6.169704 36 H 2.924862 4.245391 5.261169 5.279946 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327024 9.130457 8.762338 7.500626 6.509473 42 H 11.934175 12.945736 12.796269 11.610242 10.478395 43 H 11.013357 12.183946 12.307592 11.286221 10.016506 44 H 7.009642 8.170406 8.489816 7.732946 6.498104 45 H 5.364696 6.456043 6.741604 6.029160 4.846659 46 H 6.425488 7.411162 7.280469 6.125385 4.893982 47 H 6.780646 7.934306 8.075999 7.110809 5.798551 48 H 7.825733 8.926585 8.916018 7.805445 6.523608 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533728 5.463810 6.245562 7.015986 7.070929 33 H 3.044609 3.538536 3.906564 3.883825 3.429589 34 H 3.199762 3.616802 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065928 36 H 7.287390 8.326641 9.605393 10.008483 9.166969 37 H 8.326583 9.166325 10.530279 11.147895 10.474748 38 H 10.060635 10.676275 12.062397 12.863784 12.365119 39 H 8.192201 8.270704 9.572496 10.686766 10.632432 40 H 5.931115 6.198604 7.549454 8.541108 8.353949 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471192 5.688338 6.113746 5.417498 46 H 3.347505 3.694313 4.800463 5.516765 5.290114 47 H 4.007646 4.731058 5.656813 5.990288 5.435598 48 H 2.667872 3.178210 3.938817 4.281183 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965701 4.924721 0.000000 35 H 2.796607 7.125241 4.720578 3.515376 0.000000 36 H 7.805701 8.861296 8.518301 5.286006 5.201888 37 H 9.093219 8.517803 9.254918 5.684302 6.805405 38 H 11.009685 9.276761 10.904666 7.065830 8.938826 39 H 9.467853 7.465628 9.520368 5.037438 8.088552 40 H 7.143709 6.519398 7.581012 2.783303 5.628339 41 H 3.371838 5.125049 4.127363 3.185704 4.516307 42 H 3.388287 7.774444 4.645838 6.937067 6.028440 43 H 2.134543 7.864233 3.942672 6.556791 4.534058 44 H 2.799575 5.165051 2.694558 3.631026 2.580165 45 H 4.099089 4.604305 3.798733 2.525946 3.094544 46 H 4.288566 7.319563 6.176969 2.624372 3.062927 47 H 4.442127 8.545729 6.759402 3.894346 2.514834 48 H 3.111808 7.776615 5.647058 3.725728 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304743 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257421 8.866779 10.172368 7.450335 5.536687 42 H 11.070693 12.230980 13.937832 11.671994 9.566234 43 H 9.655711 11.096955 13.091868 11.581510 9.261063 44 H 5.955862 7.009084 8.973003 8.261367 6.070418 45 H 4.829049 5.474478 7.277488 6.600942 4.538217 46 H 5.804401 6.861106 8.438383 6.353529 4.009351 47 H 5.388496 6.968941 8.867606 7.527583 5.133075 48 H 6.710695 8.105497 9.918297 8.070975 5.680777 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484646 5.966342 4.506572 0.000000 45 H 4.552396 7.169163 6.066641 1.778082 0.000000 46 H 3.522801 6.479790 6.126909 4.755448 4.377549 47 H 4.896045 6.910789 6.020250 4.915509 4.848514 48 H 3.518275 5.183748 4.622192 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936609860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000011 -0.000020 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2836 2432. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000060 -0.000002950 -0.000001254 2 9 -0.000001055 -0.000001297 -0.000000274 3 9 0.000000991 0.000002919 0.000000942 4 8 0.000000452 0.000000839 0.000000283 5 7 -0.000002040 0.000000612 0.000000900 6 7 -0.000002149 0.000001649 0.000001282 7 7 -0.000002937 0.000002281 0.000001778 8 7 0.000000725 -0.000000972 -0.000000475 9 7 0.000001302 0.000001222 0.000000163 10 6 -0.000002518 0.000002014 0.000001558 11 6 -0.000002610 0.000001183 0.000001208 12 6 -0.000001261 -0.000000238 0.000000237 13 6 -0.000000097 0.000000006 0.000000176 14 6 0.000000591 -0.000001108 -0.000000641 15 6 0.000001825 -0.000000916 -0.000000887 16 6 0.000000246 -0.000001493 -0.000000711 17 6 0.000000143 -0.000002639 -0.000001100 18 6 0.000000451 -0.000001468 -0.000000939 19 6 0.000001076 0.000000824 -0.000000069 20 6 0.000000550 -0.000000930 -0.000000482 21 6 0.000000179 -0.000001401 -0.000000609 22 6 0.000000378 -0.000000921 -0.000000470 23 6 0.000000978 0.000000172 -0.000000102 24 6 0.000001334 0.000000761 -0.000000192 25 6 0.000001346 0.000000046 -0.000000313 26 6 0.000000003 0.000000387 0.000000133 27 6 0.000000510 0.000001454 0.000000489 28 6 0.000000590 0.000001864 0.000000524 29 6 0.000000025 0.000001213 0.000000514 30 6 -0.000000400 0.000000100 0.000000150 31 6 -0.000000435 -0.000000251 -0.000000069 32 1 -0.000002789 0.000002951 0.000002032 33 1 -0.000002595 0.000000866 0.000001060 34 1 0.000000500 0.000000584 0.000000006 35 1 0.000000100 -0.000001787 -0.000000749 36 1 0.000000068 -0.000003340 -0.000001358 37 1 -0.000000291 -0.000002256 -0.000000865 38 1 0.000000024 -0.000001294 -0.000000543 39 1 0.000001858 0.000001568 0.000000122 40 1 0.000001520 0.000000583 -0.000000193 41 1 0.000000861 0.000002033 0.000000629 42 1 0.000000140 0.000001508 0.000000599 43 1 -0.000000821 -0.000000459 0.000000058 44 1 -0.000001847 -0.000000930 0.000000172 45 1 -0.000001534 -0.000000568 0.000000163 46 1 0.000002267 -0.000000182 -0.000000730 47 1 0.000002317 -0.000001614 -0.000001324 48 1 0.000001970 -0.000000624 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000036 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= -9.14D-11 DEPred=-2.63D-11 R= 3.48D+00 Trust test= 3.48D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.74265699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -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 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.965763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947356 6.664806 2 9 0 -2.011675 10.803069 2.889772 3 9 0 2.350250 9.529776 -0.057538 4 8 0 1.107032 8.410679 4.442004 5 7 0 1.134228 11.170542 5.057575 6 7 0 2.182601 10.901228 5.861194 7 7 0 2.702058 12.555219 4.412913 8 7 0 -0.483034 7.355943 6.490640 9 7 0 3.712654 4.225159 12.039509 10 6 0 3.095531 11.755700 5.439668 11 6 0 1.462544 12.152711 4.199085 12 6 0 -0.086744 10.392890 5.137868 13 6 0 -0.045008 9.172786 4.182603 14 6 0 -1.330226 8.307880 4.366041 15 6 0 -1.303503 7.079295 3.446893 16 6 0 -1.463212 7.860767 5.798673 17 6 0 -2.194711 7.255886 8.035747 18 6 0 -0.875991 7.013149 7.769636 19 6 0 2.938075 4.698439 11.320607 20 6 0 0.107487 6.424506 8.696823 21 6 0 -0.142974 6.372156 10.074302 22 6 0 0.779616 5.803997 10.938437 23 6 0 1.975775 5.285894 10.427741 24 6 0 2.242406 5.340306 9.055403 25 6 0 1.310185 5.907553 8.199315 26 6 0 0.060979 9.664507 2.744027 27 6 0 1.175189 9.353313 1.965695 28 6 0 1.265681 9.842703 0.671714 29 6 0 0.286420 10.641206 0.103400 30 6 0 -0.830066 10.957710 0.870902 31 6 0 -0.920388 10.467521 2.162842 32 1 0 4.075879 11.808414 5.891470 33 1 0 0.775078 12.536835 3.457793 34 1 0 0.974041 7.975490 5.303717 35 1 0 -2.195510 8.928135 4.118696 36 1 0 -2.751230 7.051352 8.938291 37 1 0 -1.057060 6.792759 10.479325 38 1 0 0.584426 5.766600 12.004077 39 1 0 3.171402 4.937527 8.667982 40 1 0 1.505825 5.947197 7.134049 41 1 0 1.965559 8.736555 2.373466 42 1 0 0.399756 11.002892 -0.911420 43 1 0 -1.629387 11.578502 0.483761 44 1 0 -0.934968 11.038162 4.903603 45 1 0 -0.171372 10.052835 6.171525 46 1 0 -0.415537 6.478920 3.655490 47 1 0 -2.191336 6.465060 3.611118 48 1 0 -1.283044 7.385930 2.398720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828159 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660599 4.226025 4.800401 0.000000 5 N 5.455265 3.838113 5.507740 2.827811 0.000000 6 N 5.987404 5.141103 6.077860 3.061664 1.348118 7 N 7.641794 5.254452 5.409437 4.440965 2.188837 8 N 2.555513 5.213988 7.458665 2.799587 4.384106 9 N 9.343841 12.639404 13.279068 9.057037 10.180080 10 C 7.260234 5.787316 5.977412 4.017291 2.082093 11 C 6.584131 3.950447 5.078056 3.766723 1.345158 12 C 4.072516 2.987899 5.803115 2.416296 1.449815 13 C 4.022195 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723256 3.831238 5.624571 2.928055 5.027438 16 C 1.734138 4.173686 7.184935 2.957889 4.272065 17 C 1.716966 6.252764 9.556595 5.014981 5.939350 18 C 2.539539 6.282225 8.832140 4.118083 5.355388 19 C 8.188734 11.525862 12.375360 8.027990 9.185182 20 C 3.984525 7.575256 9.555707 4.800777 6.068212 21 C 4.696681 8.645375 10.901418 6.118895 7.058563 22 C 6.071701 9.877400 11.715793 7.007541 7.969323 23 C 6.755381 10.156769 11.317766 6.807939 8.010991 24 C 6.293534 9.271137 10.030403 5.656829 7.155582 25 C 4.977565 7.949344 9.076225 4.519324 6.131929 26 C 5.240796 2.369273 3.620454 2.355725 2.961842 27 C 6.417437 3.621024 2.346354 2.650531 3.586603 28 C 7.575736 4.072242 1.343883 4.036205 4.584345 29 C 7.801796 3.615427 2.349590 4.946933 5.053991 30 C 6.868860 2.344345 3.607688 4.795048 4.629469 31 C 5.549003 1.353488 4.062822 3.679078 3.618724 32 H 8.065514 6.861430 6.600052 4.739157 3.123391 33 H 6.732158 3.330854 4.886832 4.254883 2.134255 34 H 4.165830 4.768316 5.749157 0.974487 3.208521 35 H 2.834386 2.249316 6.202164 3.358433 4.122747 36 H 2.452841 7.155900 10.634502 6.078697 6.864727 37 H 4.417748 8.636851 11.407301 6.614394 7.304938 38 H 6.771129 10.732023 12.757828 8.028027 8.818093 39 H 7.120635 9.729161 9.894329 5.846649 7.485693 40 H 4.918514 7.346168 8.078790 3.670815 5.633220 41 H 6.582533 4.511701 2.585917 2.263209 3.717505 42 H 8.834254 4.505995 2.589134 5.989905 6.016349 43 H 7.291723 2.556625 4.508636 5.761144 5.359457 44 H 4.094886 2.295666 6.138470 3.359539 2.079135 45 H 3.531275 3.836596 6.740430 2.705963 2.048109 46 H 4.207395 4.672499 5.544716 2.582346 5.136043 47 H 3.481059 4.401243 6.593749 3.918550 5.940806 48 H 4.619215 3.528296 4.881609 3.307201 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480051 6.441601 0.000000 9 N 9.224019 11.339143 7.628601 0.000000 10 C 1.319563 1.359513 5.767888 10.032337 0.000000 11 C 2.201658 1.320655 5.660873 11.374591 2.088853 12 C 2.435474 3.602588 3.348146 10.005447 3.474940 13 C 3.281376 4.363516 2.969818 10.016487 4.256131 14 C 4.615289 5.856740 2.477466 10.048948 5.712045 15 C 5.708673 6.852989 3.164507 10.350893 6.722456 16 C 4.747659 6.427106 1.301697 8.885677 6.006790 17 C 6.097381 8.073797 2.308074 7.753217 7.414486 18 C 5.302292 7.401659 1.381215 6.860055 6.610108 19 C 8.297621 10.464269 6.488058 1.157923 9.187773 20 C 5.691040 7.916396 2.466482 5.385898 6.925251 21 C 6.608410 8.853011 3.731771 4.830890 7.807067 22 C 7.329975 9.584218 4.877061 3.508247 8.427496 23 C 7.240725 9.463019 5.082481 2.596094 8.245794 24 C 6.413299 8.591796 4.250744 3.508571 7.413410 25 C 5.582536 7.775963 2.869327 4.832122 6.708497 26 C 3.968311 4.256371 4.434245 11.372213 4.565969 27 C 4.311129 4.309572 5.216735 11.585268 4.639792 28 C 5.375121 4.839163 6.565202 12.913994 5.453558 29 C 6.067562 5.298175 7.223701 13.977677 6.132614 30 C 5.829440 5.251074 6.683907 13.809466 6.076243 31 C 4.847108 4.747991 5.348181 12.569038 5.340842 32 H 2.099620 2.152030 6.400561 9.769138 1.080735 33 H 3.229964 2.150778 6.133731 12.302811 3.150000 34 H 3.214241 4.975288 1.978811 8.181435 4.336956 35 H 5.108547 6.101514 3.321217 10.943659 6.142899 36 H 6.973720 8.972734 3.350893 7.706277 8.279847 37 H 6.978686 9.172692 4.068942 5.637101 8.202008 38 H 8.164164 10.401705 5.836392 3.487564 9.233982 39 H 6.664947 8.738142 4.893307 3.488211 7.544220 40 H 5.159516 7.245792 2.520734 5.647924 6.255941 41 H 4.110616 4.391351 4.985260 10.809136 4.449007 42 H 7.004083 6.004901 8.298798 14.987979 6.940479 43 H 6.626217 5.929050 7.431469 14.701849 6.849618 44 H 3.264195 3.971171 4.035055 10.905895 4.128819 45 H 2.521362 4.196575 2.733531 9.136777 3.756064 46 H 5.583213 6.871280 2.968468 9.613178 6.584474 47 H 6.623727 7.853548 3.464624 10.531478 7.699703 48 H 6.029655 6.830780 4.169499 11.308947 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956852 2.518805 1.506662 2.483360 17 C 7.216258 4.762564 4.810659 3.914175 4.677929 18 C 6.680769 4.355659 4.268650 3.669757 4.344336 19 C 10.414386 8.933228 8.936983 8.922580 9.254989 20 C 7.407980 5.334038 5.287200 4.936576 5.475528 21 C 8.397064 6.366934 6.524205 6.143357 6.765311 22 C 9.283934 7.446820 7.594080 7.342837 7.879658 23 C 9.285081 7.636632 7.628450 7.536992 7.918472 24 C 8.402432 6.804456 6.607901 6.600023 6.859515 25 C 7.418022 5.607326 5.350913 5.237110 5.548861 26 C 3.205111 2.506559 1.523983 2.531170 3.006519 27 C 3.592664 3.568736 2.536958 3.623769 3.675462 28 C 4.221047 4.698754 3.806972 4.768907 4.683882 29 C 4.521344 5.054382 4.348103 5.121335 5.137510 30 C 4.214368 4.367900 3.843128 4.414495 4.679955 31 C 3.558724 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181552 6.618659 7.568241 33 H 1.081515 2.856902 3.537615 4.810539 5.839980 34 H 4.348335 2.645107 1.931030 2.509854 3.072160 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138786 5.719142 5.868619 4.950110 5.679098 37 H 8.632434 6.514110 6.807165 6.304162 7.042581 38 H 10.122816 8.306495 8.554166 8.274272 8.860748 39 H 8.657373 7.268989 6.957107 7.080299 7.202202 40 H 6.864713 5.126909 4.639024 4.612794 4.771697 41 H 3.905896 3.820642 2.739645 3.875089 3.819100 42 H 5.344985 6.099399 5.431038 6.173129 6.106603 43 H 4.867586 5.044416 4.688193 5.085132 5.397149 44 H 2.736170 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765426 4.188948 46 H 6.001215 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710426 3.502156 2.169655 1.092017 48 H 5.788071 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487234 3.722156 1.400442 26 C 3.861023 6.236336 5.758851 10.319750 6.777578 27 C 4.886776 7.252652 6.585548 10.596697 7.417951 28 C 6.136827 8.537852 7.935593 11.944006 8.799311 29 C 6.574815 8.974326 8.560676 12.968172 9.573897 30 C 5.854474 8.179289 7.946962 12.750439 9.092524 31 C 4.506562 6.813921 6.585652 11.490636 7.752123 32 H 6.802504 8.040132 7.144445 9.017864 7.252903 33 H 5.688170 7.593796 7.199245 11.311183 8.077975 34 H 2.489648 4.245328 3.229470 7.127374 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734925 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027367 2.685753 4.597608 2.150682 41 H 4.924990 7.180644 6.337444 9.864254 6.984472 42 H 7.639958 10.041071 9.638793 13.993273 10.647318 43 H 6.488256 8.719925 8.630993 13.624765 9.850624 44 H 3.343058 5.069802 4.941494 9.816847 6.063090 45 H 2.571581 3.923282 3.505729 8.053028 4.429409 46 H 2.756875 4.791220 4.174161 8.553996 5.068684 47 H 2.695099 4.494748 4.395886 9.426984 5.581275 48 H 3.437675 5.711752 5.399203 10.229395 6.521044 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038290 9.086712 9.048655 7.955552 6.740578 27 C 8.739243 9.657341 9.422901 8.216273 7.123869 28 C 10.121150 11.043234 10.791145 9.566181 8.494243 29 C 10.854864 11.876021 11.752672 10.586018 9.433950 30 C 10.305435 11.423971 11.461912 10.391409 9.153710 31 C 8.942460 10.082140 10.175735 9.154180 7.887190 32 H 8.052807 8.508246 8.217752 7.430243 6.913419 33 H 9.089790 10.064351 10.129067 9.234518 8.167971 34 H 5.155278 6.041793 5.873076 4.756900 3.574051 35 H 6.798175 8.069727 8.394617 7.545774 6.169706 36 H 2.924864 4.245392 5.261168 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762335 7.500629 6.509477 42 H 11.934168 12.945730 12.796268 11.610246 10.478399 43 H 11.013353 12.183943 12.307593 11.286227 10.016512 44 H 7.009636 8.170404 8.489824 7.732963 6.498121 45 H 5.364688 6.456040 6.741613 6.029180 4.846679 46 H 6.425484 7.411156 7.280458 6.125371 4.893968 47 H 6.780647 7.934303 8.075989 7.110793 5.798536 48 H 7.825730 8.926581 8.916010 7.805434 6.523598 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463812 6.245566 7.015991 7.070934 33 H 3.044613 3.538540 3.906569 3.883832 3.429596 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287387 8.326638 9.605390 10.008481 9.166967 37 H 8.326572 9.166312 10.530267 11.147884 10.474739 38 H 10.060627 10.676265 12.062387 12.863775 12.365112 39 H 8.192211 8.270713 9.572504 10.686774 10.632442 40 H 5.931127 6.198615 7.549464 8.541118 8.353960 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347506 3.694313 4.800463 5.516766 5.290116 47 H 4.007646 4.731058 5.656813 5.990289 5.435600 48 H 2.667873 3.178210 3.938818 4.281184 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972131 4.165174 0.000000 34 H 4.434431 4.965698 4.924723 0.000000 35 H 2.796607 7.125241 4.720583 3.515375 0.000000 36 H 7.805698 8.861274 8.518288 5.286002 5.201888 37 H 9.093210 8.517762 9.254894 5.684290 6.805403 38 H 11.009679 9.276730 10.904650 7.065821 8.938825 39 H 9.467863 7.465667 9.520395 5.037449 8.088554 40 H 7.143720 6.519436 7.581041 2.783322 5.628341 41 H 3.371838 5.125048 4.127364 3.185702 4.516307 42 H 3.388287 7.774450 4.645845 6.937067 6.028440 43 H 2.134542 7.864239 3.942680 6.556791 4.534059 44 H 2.799574 5.165051 2.694558 3.631029 2.580167 45 H 4.099089 4.604306 3.798733 2.525951 3.094542 46 H 4.288568 7.319558 6.176972 2.624367 3.062927 47 H 4.442129 8.545725 6.759406 3.894342 2.514834 48 H 3.111810 7.776614 5.647064 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304749 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479220 0.000000 41 H 8.257418 8.866765 10.172356 7.450343 5.536698 42 H 11.070691 12.230970 13.937824 11.672002 9.566244 43 H 9.655708 11.096946 13.091862 11.581520 9.261073 44 H 5.955852 7.009068 8.972996 8.261391 6.070444 45 H 4.829033 5.474457 7.277479 6.600971 4.538249 46 H 5.804407 6.861106 8.438379 6.353511 4.009331 47 H 5.388506 6.968948 8.867608 7.527562 5.133052 48 H 6.710701 8.105498 9.918294 8.070961 5.680764 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522800 6.479791 6.126910 4.755448 4.377547 47 H 4.896044 6.910790 6.020252 4.915510 4.848512 48 H 3.518274 5.183749 4.622194 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936883024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000183 -0.000003024 -0.000001243 2 9 -0.000000961 -0.000001328 -0.000000274 3 9 0.000001038 0.000002908 0.000000901 4 8 0.000000403 0.000000895 0.000000208 5 7 -0.000002094 0.000000838 0.000000972 6 7 -0.000001989 0.000001256 0.000001041 7 7 -0.000002963 0.000002157 0.000001807 8 7 0.000000687 -0.000000849 -0.000000624 9 7 0.000001223 0.000001290 0.000000106 10 6 -0.000002689 0.000002356 0.000001675 11 6 -0.000002395 0.000001137 0.000001114 12 6 -0.000001420 -0.000000273 0.000000314 13 6 -0.000000080 0.000000005 -0.000000046 14 6 0.000000527 -0.000001164 -0.000000566 15 6 0.000001888 -0.000000814 -0.000000856 16 6 0.000000313 -0.000001481 -0.000000800 17 6 0.000000060 -0.000002674 -0.000001163 18 6 0.000000410 -0.000001507 -0.000000644 19 6 0.000001358 0.000000627 0.000000185 20 6 0.000000648 -0.000000961 -0.000000486 21 6 0.000000175 -0.000001442 -0.000000705 22 6 0.000000281 -0.000000894 -0.000000485 23 6 0.000000869 0.000000249 -0.000000270 24 6 0.000001432 0.000000764 -0.000000154 25 6 0.000001158 0.000000190 -0.000000276 26 6 -0.000000014 0.000000439 0.000000193 27 6 0.000000512 0.000001484 0.000000447 28 6 0.000000550 0.000001828 0.000000651 29 6 0.000000087 0.000001201 0.000000460 30 6 -0.000000445 0.000000108 0.000000177 31 6 -0.000000500 -0.000000255 0.000000066 32 1 -0.000002839 0.000002940 0.000002001 33 1 -0.000002611 0.000000805 0.000001070 34 1 0.000000508 0.000000533 0.000000130 35 1 0.000000133 -0.000001757 -0.000000768 36 1 0.000000049 -0.000003339 -0.000001387 37 1 -0.000000297 -0.000002323 -0.000000884 38 1 0.000000035 -0.000001345 -0.000000532 39 1 0.000001861 0.000001605 0.000000149 40 1 0.000001537 0.000000611 -0.000000220 41 1 0.000000863 0.000002032 0.000000589 42 1 0.000000131 0.000001521 0.000000583 43 1 -0.000000801 -0.000000446 0.000000038 44 1 -0.000001875 -0.000000887 0.000000135 45 1 -0.000001468 -0.000000577 0.000000224 46 1 0.000002271 -0.000000202 -0.000000725 47 1 0.000002289 -0.000001633 -0.000001321 48 1 0.000001960 -0.000000604 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000070 Search for a local minimum. Step number 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= 6.23D-11 DEPred=-3.97D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.06981095D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481054D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-4.565459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963092 7.947279 6.664780 2 9 0 -2.011658 10.803105 2.889802 3 9 0 2.350219 9.529757 -0.057556 4 8 0 1.107019 8.410646 4.441986 5 7 0 1.134265 11.170508 5.057574 6 7 0 2.182649 10.901168 5.861171 7 7 0 2.702103 12.555174 4.412906 8 7 0 -0.483040 7.355958 6.490644 9 7 0 3.712680 4.225265 12.039543 10 6 0 3.095581 11.755636 5.439644 11 6 0 1.462580 12.152684 4.199092 12 6 0 -0.086716 10.392872 5.137877 13 6 0 -0.045010 9.172775 4.182601 14 6 0 -1.330240 8.307890 4.366043 15 6 0 -1.303548 7.079315 3.446878 16 6 0 -1.463224 7.860759 5.798670 17 6 0 -2.194739 7.255812 8.035720 18 6 0 -0.876006 7.013127 7.769628 19 6 0 2.938094 4.698521 11.320632 20 6 0 0.107480 6.424508 8.696822 21 6 0 -0.143018 6.372096 10.074292 22 6 0 0.779580 5.803963 10.938435 23 6 0 1.975786 5.285948 10.427757 24 6 0 2.242453 5.340422 9.055429 25 6 0 1.310223 5.907643 8.199332 26 6 0 0.060974 9.664507 2.744029 27 6 0 1.175172 9.353299 1.965685 28 6 0 1.265662 9.842698 0.671707 29 6 0 0.286411 10.641224 0.103408 30 6 0 -0.830063 10.957742 0.870922 31 6 0 -0.920383 10.467544 2.162859 32 1 0 4.075938 11.808330 5.891431 33 1 0 0.775107 12.536827 3.457817 34 1 0 0.974034 7.975468 5.303706 35 1 0 -2.195516 8.928164 4.118712 36 1 0 -2.751267 7.051245 8.938252 37 1 0 -1.057141 6.792629 10.479304 38 1 0 0.584361 5.766519 12.004068 39 1 0 3.171484 4.937712 8.668021 40 1 0 1.505893 5.947334 7.134074 41 1 0 1.965534 8.736523 2.373444 42 1 0 0.399744 11.002917 -0.911409 43 1 0 -1.629376 11.578552 0.483793 44 1 0 -0.934934 11.038158 4.903628 45 1 0 -0.171336 10.052809 6.171533 46 1 0 -0.415590 6.478924 3.655458 47 1 0 -2.191390 6.465093 3.611107 48 1 0 -1.283098 7.385963 2.398710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828191 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660614 4.226025 4.800400 0.000000 5 N 5.455333 3.838105 5.507737 2.827814 0.000000 6 N 5.987478 5.141095 6.077844 3.061660 1.348118 7 N 7.641862 5.254439 5.409437 4.440974 2.188837 8 N 2.555512 5.213977 7.458666 2.799581 4.384081 9 N 9.343843 12.639374 13.279072 9.057027 10.180006 10 C 7.260307 5.787305 5.977400 4.017295 2.082093 11 C 6.584195 3.950435 5.078061 3.766732 1.345158 12 C 4.072578 2.987898 5.803115 2.416296 1.449815 13 C 4.022220 2.863042 4.882980 1.405451 2.479356 14 C 2.842611 2.978207 5.882769 2.440606 3.840129 15 C 3.723216 3.831235 5.624566 2.928057 5.027438 16 C 1.734139 4.173690 7.184935 2.957890 4.272074 17 C 1.716966 6.252782 9.556600 5.014995 5.939400 18 C 2.539540 6.282224 8.832144 4.118088 5.355394 19 C 8.188736 11.525836 12.375363 8.027980 9.185114 20 C 3.984526 7.575245 9.555710 4.800776 6.068191 21 C 4.696679 8.645378 10.901441 6.118917 7.058589 22 C 6.071699 9.877395 11.715813 7.007557 7.969325 23 C 6.755383 10.156746 11.317770 6.807932 8.010935 24 C 6.293537 9.271101 10.030386 5.656795 7.155476 25 C 4.977569 7.949311 9.076206 4.519288 6.131831 26 C 5.240814 2.369273 3.620454 2.355725 2.961838 27 C 6.417446 3.621024 2.346354 2.650530 3.586600 28 C 7.575744 4.072242 1.343883 4.036204 4.584340 29 C 7.801808 3.615427 2.349590 4.946932 5.053984 30 C 6.868878 2.344345 3.607688 4.795048 4.629460 31 C 5.549026 1.353487 4.062822 3.679077 3.618716 32 H 8.065589 6.861419 6.600034 4.739159 3.123391 33 H 6.732213 3.330839 4.886849 4.254895 2.134255 34 H 4.165847 4.768314 5.749159 0.974487 3.208511 35 H 2.834390 2.249317 6.202164 3.358432 4.122743 36 H 2.452840 7.155922 10.634508 6.078712 6.864791 37 H 4.417744 8.636872 11.407340 6.614436 7.305015 38 H 6.771126 10.732025 12.757861 8.028055 8.818123 39 H 7.120639 9.729112 9.894294 5.846593 7.485543 40 H 4.918521 7.346122 8.078749 3.670741 5.633073 41 H 6.582540 4.511701 2.585916 2.263209 3.717505 42 H 8.834265 4.505995 2.589134 5.989904 6.016342 43 H 7.291744 2.556626 4.508636 5.761144 5.359447 44 H 4.094950 2.295665 6.138474 3.359540 2.079135 45 H 3.531353 3.836598 6.740429 2.705961 2.048109 46 H 4.207358 4.672494 5.544705 2.582347 5.136044 47 H 3.480994 4.401242 6.593744 3.918550 5.940806 48 H 4.619179 3.528290 4.881607 3.307206 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480028 6.441582 0.000000 9 N 9.223933 11.339057 7.628603 0.000000 10 C 1.319563 1.359513 5.767868 10.032246 0.000000 11 C 2.201658 1.320655 5.660851 11.374515 2.088853 12 C 2.435475 3.602588 3.348119 10.005387 3.474940 13 C 3.281372 4.363518 2.969807 10.016467 4.256130 14 C 4.615289 5.856740 2.477469 10.048954 5.712046 15 C 5.708672 6.852990 3.164534 10.350943 6.722457 16 C 4.747671 6.427115 1.301696 8.885679 6.006802 17 C 6.097443 8.073851 2.308073 7.753219 7.414547 18 C 5.302304 7.401670 1.381215 6.860057 6.610122 19 C 8.297544 10.464194 6.488060 1.157923 9.187693 20 C 5.691021 7.916379 2.466483 5.385900 6.925235 21 C 6.608450 8.853048 3.731774 4.830890 7.807112 22 C 7.329987 9.584230 4.877063 3.508247 8.427513 23 C 7.240662 9.462959 5.082482 2.596094 8.245731 24 C 6.413170 8.591678 4.250743 3.508572 7.413278 25 C 5.582420 7.775861 2.869325 4.832123 6.708383 26 C 3.968300 4.256368 4.434239 11.372198 4.565961 27 C 4.311116 4.309572 5.216732 11.585262 4.639783 28 C 5.375105 4.839159 6.565201 12.913990 5.453545 29 C 6.067546 5.298164 7.223698 13.977666 6.132598 30 C 5.829427 5.251060 6.683902 13.809447 6.076227 31 C 4.847096 4.747979 5.348173 12.569017 5.340830 32 H 2.099620 2.152030 6.400544 9.769039 1.080735 33 H 3.229964 2.150778 6.133709 12.302740 3.150000 34 H 3.214225 4.975284 1.978808 8.181424 4.336948 35 H 5.108545 6.101509 3.321214 10.943655 6.142895 36 H 6.973798 8.972804 3.350894 7.706282 8.279926 37 H 6.978788 9.172786 4.068948 5.637100 8.202116 38 H 8.164210 10.401750 5.836395 3.487564 9.234036 39 H 6.664759 8.737966 4.893305 3.488213 7.544022 40 H 5.159336 7.245634 2.520729 5.647925 6.255763 41 H 4.110604 4.391359 4.985260 10.809137 4.449003 42 H 7.004067 6.004889 8.298796 14.987971 6.940461 43 H 6.626203 5.929032 7.431463 14.701827 6.849601 44 H 3.264196 3.971168 4.035026 10.905829 4.128818 45 H 2.521365 4.196575 2.733496 9.136706 3.756065 46 H 5.583212 6.871284 2.968505 9.613244 6.584477 47 H 6.623727 7.853549 3.464655 10.531543 7.699705 48 H 6.029652 6.830779 4.169522 11.308999 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216305 4.762604 4.810676 3.914174 4.677910 18 C 6.680775 4.355659 4.268653 3.669759 4.344346 19 C 10.414318 8.933172 8.936965 8.922586 9.255037 20 C 7.407960 5.334015 5.287194 4.936580 5.475553 21 C 8.397091 6.366947 6.524219 6.143363 6.765324 22 C 9.283938 7.446813 7.594086 7.342843 7.879681 23 C 9.285026 7.636584 7.628434 7.536996 7.918514 24 C 8.402328 6.804373 6.607863 6.600026 6.859571 25 C 7.417929 5.607247 5.350875 5.237112 5.548913 26 C 3.205110 2.506558 1.523983 2.531169 3.006515 27 C 3.592668 3.568736 2.536957 3.623767 3.675458 28 C 4.221049 4.698754 3.806972 4.768906 4.683877 29 C 4.521339 5.054382 4.348103 5.121334 5.137505 30 C 4.214358 4.367899 3.843128 4.414494 4.679950 31 C 3.558715 3.090519 2.553833 3.112251 3.643572 32 H 3.132447 4.460836 5.181550 6.618659 7.568242 33 H 1.081515 2.856902 3.537620 4.810538 5.839980 34 H 4.348331 2.645096 1.931028 2.509859 3.072178 35 H 4.877054 2.762444 2.165315 1.092984 2.159909 36 H 8.138847 5.719191 5.868640 4.950108 5.679072 37 H 8.632511 6.514163 6.807200 6.304170 7.042578 38 H 10.122847 8.306508 8.554182 8.274279 8.860764 39 H 8.657223 7.268876 6.957053 7.080299 7.202271 40 H 6.864573 5.126793 4.638961 4.612794 4.771766 41 H 3.905906 3.820643 2.739645 3.875088 3.819097 42 H 5.344980 6.099399 5.431038 6.173129 6.106597 43 H 4.867573 5.044416 4.688193 5.085133 5.397144 44 H 2.736168 1.091211 2.188950 2.810628 4.234434 45 H 3.312051 1.091443 2.178593 2.765429 4.188951 46 H 6.001218 4.198180 2.769845 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169656 1.092018 48 H 5.788069 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595722 2.535416 1.474247 4.227977 0.000000 21 C 4.715932 3.024283 2.501933 3.721219 1.401043 22 C 5.973088 4.402294 3.774173 2.455048 2.421079 23 C 6.315449 5.195717 4.263978 1.438171 2.789806 24 C 5.539912 4.939352 3.765104 2.455015 2.421146 25 C 4.155701 3.758867 2.487234 3.722157 1.400441 26 C 3.861025 6.236349 5.758853 10.319736 6.777574 27 C 4.886776 7.252661 6.585552 10.596692 7.417951 28 C 6.136827 8.537859 7.935597 11.944002 8.799311 29 C 6.574816 8.974335 8.560679 12.968163 9.573895 30 C 5.854476 8.179300 7.946964 12.750423 9.092519 31 C 4.506564 6.813935 6.585653 11.490617 7.752117 32 H 6.802517 8.040198 7.144462 9.017777 7.252890 33 H 5.688175 7.593834 7.199247 11.311120 8.077955 34 H 2.489653 4.245342 3.229477 7.127364 3.830096 35 H 2.120816 4.259074 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601506 2.936583 37 H 4.818106 2.734916 2.724660 4.588576 2.160809 38 H 6.861882 5.068449 4.649428 2.673531 3.405619 39 H 6.185298 5.879604 4.636446 2.673579 3.405806 40 H 3.776262 4.027376 2.685756 4.597609 2.150683 41 H 4.924989 7.180652 6.337448 9.864254 6.984476 42 H 7.639958 10.041079 9.638795 13.993265 10.647317 43 H 6.488258 8.719938 8.630994 13.624745 9.850618 44 H 3.343061 5.069838 4.941488 9.816786 6.063062 45 H 2.571592 3.923334 3.505729 8.052961 4.429379 46 H 2.756876 4.791203 4.174177 8.554059 5.068720 47 H 2.695096 4.494714 4.395894 9.427045 5.581304 48 H 3.437674 5.711735 5.399213 10.229443 6.521068 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038305 9.086721 9.048644 7.955522 6.740548 27 C 8.739263 9.657356 9.422897 8.216248 7.123843 28 C 10.121169 11.043250 10.791142 9.566159 8.494220 29 C 10.854879 11.876031 11.752665 10.585994 9.433926 30 C 10.305445 11.423975 11.461898 10.391380 9.153683 31 C 8.942470 10.082143 10.175719 9.154148 7.887161 32 H 8.052861 8.508270 8.217686 7.430100 6.913298 33 H 9.089809 10.064350 10.129015 9.234425 8.167888 34 H 5.155299 6.041807 5.873068 4.756866 3.574014 35 H 6.798174 8.069724 8.394613 7.545769 6.169701 36 H 2.924858 4.245389 5.261171 5.279951 4.283635 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327039 9.130470 8.762336 7.500607 6.509453 42 H 11.934184 12.945741 12.796262 11.610223 10.478378 43 H 11.013361 12.183944 12.307577 11.286197 10.016486 44 H 7.009639 8.170389 8.489771 7.732880 6.498045 45 H 5.364698 6.456028 6.741553 6.029082 4.846585 46 H 6.425508 7.411192 7.280515 6.125444 4.894036 47 H 6.780652 7.934324 8.076042 7.110871 5.798608 48 H 7.825745 8.926605 8.916052 7.805489 6.523647 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533719 5.463799 6.245548 7.015971 7.070915 33 H 3.044618 3.538554 3.906582 3.883837 3.429592 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287402 8.326648 9.605399 10.008491 9.166981 37 H 8.326604 9.166349 10.530303 11.147916 10.474766 38 H 10.060645 10.676291 12.062413 12.863795 12.365126 39 H 8.192164 8.270670 9.572465 10.686734 10.632398 40 H 5.931076 6.198566 7.549421 8.541077 8.353918 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917408 4.969039 4.034870 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347500 3.694305 4.800453 5.516756 5.290108 47 H 4.007645 4.731055 5.656809 5.990285 5.435597 48 H 2.667871 3.178209 3.938814 4.281178 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376768 0.000000 33 H 2.972126 4.165173 0.000000 34 H 4.434430 4.965689 4.924721 0.000000 35 H 2.796608 7.125238 4.720575 3.515378 0.000000 36 H 7.805715 8.861360 8.518339 5.286018 5.201889 37 H 9.093237 8.517883 9.254957 5.684329 6.805404 38 H 11.009691 9.276796 10.904672 7.065845 8.938823 39 H 9.467816 7.465446 9.520263 5.037397 8.088548 40 H 7.143674 6.519246 7.580919 2.783244 5.628337 41 H 3.371838 5.125040 4.127383 3.185705 4.516307 42 H 3.388287 7.774427 4.645849 6.937068 6.028441 43 H 2.134543 7.864219 3.942670 6.556791 4.534061 44 H 2.799576 5.165051 2.694554 3.631019 2.580162 45 H 4.099090 4.604307 3.798731 2.525935 3.094544 46 H 4.288561 7.319561 6.176975 2.624389 3.062927 47 H 4.442127 8.545727 6.759405 3.894359 2.514836 48 H 3.111804 7.776611 5.647062 3.725743 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304731 0.000000 38 H 4.709157 2.464211 0.000000 39 H 6.294365 4.960114 4.302248 0.000000 40 H 4.753639 4.298166 4.959714 2.479219 0.000000 41 H 8.257426 8.866807 10.172389 7.450301 5.536646 42 H 11.070701 12.231001 13.937845 11.671964 9.566205 43 H 9.655725 11.096970 13.091871 11.581477 9.261034 44 H 5.955899 7.009110 8.972998 8.261282 6.070339 45 H 4.829096 5.474515 7.277488 6.600843 4.538117 46 H 5.804383 6.861113 8.438408 6.353599 4.009421 47 H 5.388461 6.968926 8.867616 7.527662 5.133154 48 H 6.710676 8.105498 9.918312 8.071028 5.680827 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484649 5.966345 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778083 0.000000 46 H 3.522793 6.479781 6.126903 4.755446 4.377551 47 H 4.896042 6.910786 6.020250 4.915508 4.848516 48 H 3.518275 5.183743 4.622187 4.442337 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941095715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000025 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2035 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000102 -0.000002971 -0.000001282 2 9 -0.000001047 -0.000001306 -0.000000264 3 9 0.000001015 0.000002921 0.000000924 4 8 0.000000491 0.000000716 0.000000388 5 7 -0.000001856 0.000000509 0.000000816 6 7 -0.000002233 0.000001783 0.000001383 7 7 -0.000002845 0.000002203 0.000001689 8 7 0.000000797 -0.000001009 -0.000000451 9 7 0.000001316 0.000001192 0.000000162 10 6 -0.000002528 0.000001985 0.000001579 11 6 -0.000002757 0.000001315 0.000001353 12 6 -0.000001239 -0.000000336 0.000000200 13 6 -0.000000158 0.000000144 0.000000202 14 6 0.000000611 -0.000001136 -0.000000660 15 6 0.000001829 -0.000000896 -0.000000839 16 6 0.000000124 -0.000001499 -0.000000697 17 6 0.000000078 -0.000002566 -0.000001057 18 6 0.000000429 -0.000001477 -0.000001070 19 6 0.000000953 0.000000925 -0.000000167 20 6 0.000000554 -0.000000936 -0.000000427 21 6 0.000000172 -0.000001375 -0.000000584 22 6 0.000000499 -0.000000981 -0.000000466 23 6 0.000000969 0.000000163 -0.000000091 24 6 0.000001327 0.000000742 -0.000000116 25 6 0.000001413 -0.000000009 -0.000000332 26 6 -0.000000066 0.000000398 0.000000105 27 6 0.000000575 0.000001452 0.000000432 28 6 0.000000551 0.000001868 0.000000584 29 6 -0.000000009 0.000001244 0.000000494 30 6 -0.000000354 0.000000094 0.000000110 31 6 -0.000000449 -0.000000287 -0.000000038 32 1 -0.000002781 0.000002966 0.000002036 33 1 -0.000002593 0.000000878 0.000001020 34 1 0.000000516 0.000000627 -0.000000049 35 1 0.000000085 -0.000001808 -0.000000763 36 1 0.000000117 -0.000003351 -0.000001331 37 1 -0.000000294 -0.000002233 -0.000000872 38 1 0.000000030 -0.000001304 -0.000000554 39 1 0.000001849 0.000001568 0.000000129 40 1 0.000001501 0.000000591 -0.000000190 41 1 0.000000856 0.000002045 0.000000637 42 1 0.000000138 0.000001501 0.000000610 43 1 -0.000000832 -0.000000467 0.000000065 44 1 -0.000001861 -0.000000919 0.000000146 45 1 -0.000001556 -0.000000540 0.000000154 46 1 0.000002262 -0.000000187 -0.000000742 47 1 0.000002318 -0.000001608 -0.000001331 48 1 0.000001983 -0.000000625 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003351 RMS 0.000001257 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 0.000000063 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -3.96D-11 DEPred=-4.57D-11 R= 8.67D-01 Trust test= 8.67D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.30999126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481038D-03 Quartic linear search produced a step of -0.23345. Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 -0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95441 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 -0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 -0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 0.00000 0.00000 1.85966 A18 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90423 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92738 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 -0.00000 0.00000 0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09133 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3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.350352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963089 7.947290 6.664785 2 9 0 -2.011663 10.803094 2.889791 3 9 0 2.350229 9.529760 -0.057551 4 8 0 1.107019 8.410652 4.441991 5 7 0 1.134257 11.170514 5.057577 6 7 0 2.182634 10.901177 5.861184 7 7 0 2.702098 12.555178 4.412918 8 7 0 -0.483039 7.355957 6.490643 9 7 0 3.712678 4.225245 12.039531 10 6 0 3.095570 11.755643 5.439660 11 6 0 1.462577 12.152689 4.199096 12 6 0 -0.086725 10.392876 5.137873 13 6 0 -0.045012 9.172777 4.182601 14 6 0 -1.330240 8.307889 4.366042 15 6 0 -1.303544 7.079313 3.446880 16 6 0 -1.463224 7.860760 5.798670 17 6 0 -2.194733 7.255825 8.035726 18 6 0 -0.876002 7.013133 7.769629 19 6 0 2.938094 4.698506 11.320623 20 6 0 0.107483 6.424510 8.696822 21 6 0 -0.143006 6.372112 10.074294 22 6 0 0.779591 5.803974 10.938435 23 6 0 1.975787 5.285940 10.427751 24 6 0 2.242445 5.340400 9.055421 25 6 0 1.310216 5.907627 8.199327 26 6 0 0.060974 9.664506 2.744028 27 6 0 1.175177 9.353301 1.965688 28 6 0 1.265668 9.842697 0.671709 29 6 0 0.286415 10.641217 0.103405 30 6 0 -0.830063 10.957732 0.870915 31 6 0 -0.920384 10.467537 2.162853 32 1 0 4.075923 11.808339 5.891454 33 1 0 0.775109 12.536830 3.457815 34 1 0 0.974033 7.975475 5.303710 35 1 0 -2.195517 8.928161 4.118710 36 1 0 -2.751258 7.051263 8.938260 37 1 0 -1.057121 6.792660 10.479308 38 1 0 0.584379 5.766539 12.004069 39 1 0 3.171469 4.937675 8.668010 40 1 0 1.505879 5.947307 7.134067 41 1 0 1.965540 8.736531 2.373451 42 1 0 0.399750 11.002908 -0.911413 43 1 0 -1.629378 11.578537 0.483782 44 1 0 -0.934941 11.038162 4.903616 45 1 0 -0.171353 10.052818 6.171529 46 1 0 -0.415584 6.478924 3.655461 47 1 0 -2.191385 6.465089 3.611108 48 1 0 -1.283094 7.385959 2.398710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828189 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660611 4.226025 4.800400 0.000000 5 N 5.455321 3.838112 5.507740 2.827813 0.000000 6 N 5.987461 5.141102 6.077853 3.061662 1.348118 7 N 7.641851 5.254451 5.409441 4.440971 2.188837 8 N 2.555512 5.213979 7.458664 2.799579 4.384081 9 N 9.343842 12.639381 13.279064 9.057026 10.180015 10 C 7.260291 5.787315 5.977408 4.017293 2.082093 11 C 6.584187 3.950447 5.078063 3.766730 1.345158 12 C 4.072569 2.987899 5.803115 2.416297 1.449815 13 C 4.022217 2.863042 4.882981 1.405451 2.479357 14 C 2.842612 2.978205 5.882771 2.440607 3.840129 15 C 3.723222 3.831231 5.624570 2.928059 5.027439 16 C 1.734139 4.173690 7.184935 2.957889 4.272071 17 C 1.716966 6.252782 9.556599 5.014990 5.939388 18 C 2.539540 6.282226 8.832142 4.118084 5.355389 19 C 8.188735 11.525842 12.375356 8.027979 9.185122 20 C 3.984526 7.575248 9.555706 4.800773 6.068189 21 C 4.696680 8.645379 10.901433 6.118909 7.058577 22 C 6.071700 9.877397 11.715805 7.007550 7.969318 23 C 6.755382 10.156751 11.317763 6.807930 8.010940 24 C 6.293536 9.271109 10.030384 5.656799 7.155492 25 C 4.977568 7.949318 9.076205 4.519292 6.131846 26 C 5.240813 2.369273 3.620454 2.355725 2.961842 27 C 6.417446 3.621024 2.346354 2.650530 3.586603 28 C 7.575745 4.072242 1.343883 4.036205 4.584344 29 C 7.801809 3.615427 2.349590 4.946932 5.053990 30 C 6.868878 2.344345 3.607688 4.795048 4.629468 31 C 5.549025 1.353487 4.062822 3.679077 3.618723 32 H 8.065570 6.861429 6.600045 4.739157 3.123391 33 H 6.732210 3.330854 4.886847 4.254893 2.134255 34 H 4.165843 4.768314 5.749159 0.974487 3.208509 35 H 2.834390 2.249316 6.202167 3.358433 4.122743 36 H 2.452841 7.155922 10.634507 6.078707 6.864776 37 H 4.417745 8.636869 11.407328 6.614424 7.304992 38 H 6.771127 10.732026 12.757850 8.028045 8.818110 39 H 7.120638 9.729122 9.894295 5.846602 7.485569 40 H 4.918518 7.346131 8.078753 3.670753 5.633099 41 H 6.582540 4.511700 2.585917 2.263208 3.717505 42 H 8.834266 4.505995 2.589134 5.989904 6.016348 43 H 7.291744 2.556625 4.508636 5.761144 5.359455 44 H 4.094946 2.295665 6.138468 3.359540 2.079135 45 H 3.531336 3.836596 6.740430 2.705965 2.048109 46 H 4.207363 4.672491 5.544707 2.582349 5.136045 47 H 3.481003 4.401237 6.593749 3.918552 5.940807 48 H 4.619184 3.528284 4.881612 3.307209 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480024 6.441579 0.000000 9 N 9.223941 11.339061 7.628602 0.000000 10 C 1.319563 1.359513 5.767863 10.032250 0.000000 11 C 2.201658 1.320655 5.660852 11.374522 2.088853 12 C 2.435475 3.602588 3.348123 10.005400 3.474940 13 C 3.281374 4.363519 2.969808 10.016470 4.256130 14 C 4.615287 5.856741 2.477468 10.048952 5.712045 15 C 5.708673 6.852992 3.164530 10.350935 6.722458 16 C 4.747665 6.427112 1.301697 8.885679 6.006796 17 C 6.097423 8.073837 2.308073 7.753218 7.414528 18 C 5.302293 7.401661 1.381215 6.860056 6.610109 19 C 8.297549 10.464195 6.488059 1.157923 9.187694 20 C 5.691014 7.916372 2.466483 5.385899 6.925225 21 C 6.608429 8.853028 3.731773 4.830890 7.807088 22 C 7.329972 9.584215 4.877063 3.508247 8.427494 23 C 7.240664 9.462958 5.082482 2.596094 8.245728 24 C 6.413187 8.591690 4.250744 3.508572 7.413291 25 C 5.582434 7.775871 2.869325 4.832122 6.708394 26 C 3.968307 4.256374 4.434239 11.372198 4.565967 27 C 4.311123 4.309576 5.216731 11.585258 4.639789 28 C 5.375115 4.839166 6.565200 12.913985 5.453555 29 C 6.067557 5.298176 7.223697 13.977664 6.132611 30 C 5.829437 5.251074 6.683902 13.809449 6.076240 31 C 4.847105 4.747991 5.348174 12.569020 5.340840 32 H 2.099620 2.152030 6.400537 9.769039 1.080735 33 H 3.229965 2.150778 6.133712 12.302749 3.150000 34 H 3.214222 4.975279 1.978806 8.181424 4.336943 35 H 5.108543 6.101512 3.321214 10.943655 6.142895 36 H 6.973774 8.972787 3.350893 7.706279 8.279903 37 H 6.978753 9.172755 4.068946 5.637100 8.202079 38 H 8.164188 10.401727 5.836395 3.487564 9.234009 39 H 6.664790 8.737990 4.893306 3.488212 7.544050 40 H 5.159366 7.245657 2.520731 5.647924 6.255789 41 H 4.110609 4.391356 4.985258 10.809131 4.449005 42 H 7.004078 6.004903 8.298795 14.987968 6.940475 43 H 6.626213 5.929049 7.431463 14.701830 6.849615 44 H 3.264196 3.971169 4.035034 10.905847 4.128819 45 H 2.521365 4.196575 2.733503 9.136725 3.756066 46 H 5.583214 6.871285 2.968501 9.613234 6.584477 47 H 6.623727 7.853551 3.464651 10.531532 7.699705 48 H 6.029656 6.830784 4.169520 11.308991 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755017 2.547396 1.559966 0.000000 15 C 5.827212 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216295 4.762598 4.810673 3.914175 4.677914 18 C 6.680770 4.355659 4.268651 3.669759 4.344345 19 C 10.414323 8.933184 8.936967 8.922584 9.255029 20 C 7.407958 5.334019 5.287193 4.936579 5.475551 21 C 8.397078 6.366943 6.524214 6.143362 6.765323 22 C 9.283929 7.446814 7.594083 7.342841 7.879679 23 C 9.285029 7.636594 7.628436 7.536996 7.918508 24 C 8.402342 6.804390 6.607870 6.600025 6.859562 25 C 7.417941 5.607264 5.350882 5.237111 5.548905 26 C 3.205116 2.506558 1.523983 2.531169 3.006516 27 C 3.592671 3.568735 2.536958 3.623769 3.675461 28 C 4.221053 4.698754 3.806972 4.768907 4.683879 29 C 4.521348 5.054382 4.348103 5.121335 5.137505 30 C 4.214370 4.367900 3.843128 4.414494 4.679948 31 C 3.558726 3.090519 2.553833 3.112251 3.643569 32 H 3.132448 4.460836 5.181551 6.618658 7.568243 33 H 1.081515 2.856902 3.537622 4.810542 5.839984 34 H 4.348328 2.645097 1.931028 2.509860 3.072179 35 H 4.877058 2.762443 2.165315 1.092984 2.159909 36 H 8.138834 5.719184 5.868636 4.950109 5.679077 37 H 8.632488 6.514150 6.807191 6.304168 7.042581 38 H 10.122832 8.306505 8.554177 8.274278 8.860763 39 H 8.657246 7.268900 6.957063 7.080300 7.202260 40 H 6.864596 5.126817 4.638972 4.612794 4.771754 41 H 3.905904 3.820642 2.739645 3.875090 3.819102 42 H 5.344989 6.099399 5.431038 6.173130 6.106597 43 H 4.867586 5.044416 4.688194 5.085132 5.397141 44 H 2.736168 1.091211 2.188949 2.810629 4.234434 45 H 3.312050 1.091443 2.178594 2.765426 4.188950 46 H 6.001219 4.198181 2.769846 2.164863 1.091992 47 H 6.785717 4.710427 3.502156 2.169656 1.092017 48 H 5.788075 4.239795 2.812087 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024284 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155701 3.758866 2.487234 3.722157 1.400442 26 C 3.861025 6.236347 5.758852 10.319737 6.777573 27 C 4.886777 7.252659 6.585549 10.596689 7.417948 28 C 6.136828 8.537858 7.935595 11.943998 8.799308 29 C 6.574817 8.974335 8.560678 12.968161 9.573894 30 C 5.854476 8.179300 7.946964 12.750424 9.092519 31 C 4.506565 6.813934 6.585653 11.490619 7.752118 32 H 6.802509 8.040175 7.144446 9.017775 7.252877 33 H 5.688178 7.593829 7.199246 11.311126 8.077956 34 H 2.489652 4.245337 3.229472 7.127363 3.830092 35 H 2.120816 4.259074 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818105 2.734919 2.724660 4.588576 2.160809 38 H 6.861882 5.068450 4.649429 2.673530 3.405619 39 H 6.185298 5.879602 4.636446 2.673579 3.405806 40 H 3.776262 4.027373 2.685755 4.597608 2.150683 41 H 4.924990 7.180649 6.337445 9.864248 6.984471 42 H 7.639959 10.041079 9.638794 13.993262 10.647315 43 H 6.488259 8.719938 8.630994 13.624748 9.850619 44 H 3.343065 5.069838 4.941494 9.816803 6.063072 45 H 2.571589 3.923323 3.505729 8.052979 4.429386 46 H 2.756876 4.791207 4.174176 8.554049 5.068716 47 H 2.695096 4.494720 4.395893 9.427034 5.581301 48 H 3.437675 5.711739 5.399212 10.229436 6.521065 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038300 9.086717 9.048644 7.955526 6.740552 27 C 8.739256 9.657350 9.422894 8.216249 7.123845 28 C 10.121163 11.043243 10.791138 9.566159 8.494221 29 C 10.854874 11.876027 11.752663 10.585995 9.433928 30 C 10.305443 11.423973 11.461899 10.391384 9.153687 31 C 8.942468 10.082141 10.175721 9.154153 7.887165 32 H 8.052831 8.508245 8.217680 7.430112 6.913307 33 H 9.089801 10.064345 10.129020 9.234439 8.167901 34 H 5.155291 6.041800 5.873066 4.756871 3.574019 35 H 6.798173 8.069724 8.394614 7.545769 6.169702 36 H 2.924859 4.245389 5.261169 5.279948 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327030 9.130461 8.762330 7.500606 6.509453 42 H 11.934179 12.945736 12.796260 11.610224 10.478379 43 H 11.013359 12.183943 12.307579 11.286202 10.016490 44 H 7.009643 8.170397 8.489786 7.732901 6.498064 45 H 5.364697 6.456032 6.741569 6.029106 4.846609 46 H 6.425506 7.411188 7.280507 6.125433 4.894026 47 H 6.780654 7.934323 8.076034 7.110858 5.798596 48 H 7.825744 8.926603 8.916046 7.805480 6.523639 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533726 5.463806 6.245559 7.015986 7.070929 33 H 3.044623 3.538553 3.906583 3.883843 3.429604 34 H 3.199762 3.616802 5.002700 5.884061 5.638998 35 H 2.742938 4.022167 4.969708 5.021675 4.065931 36 H 7.287401 8.326646 9.605398 10.008491 9.166981 37 H 8.326596 9.166339 10.530293 11.147908 10.474760 38 H 10.060639 10.676282 12.062405 12.863789 12.365122 39 H 8.192171 8.270675 9.572468 10.686739 10.632405 40 H 5.931084 6.198572 7.549426 8.541082 8.353924 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917403 4.969034 4.034866 45 H 3.457243 4.471193 5.688339 6.113747 5.417498 46 H 3.347499 3.694306 4.800454 5.516755 5.290105 47 H 4.007645 4.731058 5.656812 5.990286 5.435595 48 H 2.667872 3.178213 3.938818 4.281179 3.911133 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972138 4.165173 0.000000 34 H 4.434431 4.965683 4.924719 0.000000 35 H 2.796609 7.125237 4.720582 3.515378 0.000000 36 H 7.805714 8.861332 8.518333 5.286012 5.201890 37 H 9.093231 8.517839 9.254941 5.684317 6.805403 38 H 11.009688 9.276761 10.904663 7.065836 8.938823 39 H 9.467824 7.465476 9.520285 5.037406 8.088549 40 H 7.143682 6.519272 7.580941 2.783259 5.628338 41 H 3.371838 5.125043 4.127378 3.185704 4.516309 42 H 3.388287 7.774443 4.645855 6.937068 6.028443 43 H 2.134542 7.864234 3.942684 6.556791 4.534061 44 H 2.799573 5.165052 2.694554 3.631021 2.580161 45 H 4.099089 4.604308 3.798731 2.525940 3.094537 46 H 4.288558 7.319561 6.176977 2.624391 3.062927 47 H 4.442125 8.545727 6.759410 3.894360 2.514836 48 H 3.111801 7.776616 5.647068 3.725745 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304736 0.000000 38 H 4.709159 2.464212 0.000000 39 H 6.294361 4.960115 4.302248 0.000000 40 H 4.753635 4.298166 4.959714 2.479219 0.000000 41 H 8.257423 8.866794 10.172377 7.450305 5.536652 42 H 11.070701 12.230993 13.937838 11.671967 9.566210 43 H 9.655725 11.096965 13.091869 11.581483 9.261040 44 H 5.955898 7.009105 8.973002 8.261307 6.070363 45 H 4.829083 5.474502 7.277488 6.600875 4.538149 46 H 5.804388 6.861115 8.438405 6.353585 4.009406 47 H 5.388470 6.968933 8.867616 7.527645 5.133136 48 H 6.710681 8.105500 9.918311 8.071018 5.680817 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966340 4.506571 0.000000 45 H 4.552397 7.169164 6.066640 1.778082 0.000000 46 H 3.522796 6.479779 6.126899 4.755447 4.377553 47 H 4.896046 6.910787 6.020247 4.915508 4.848513 48 H 3.518282 5.183744 4.622183 4.442336 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359049 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939372996 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000002 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2122 324. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000098 -0.000002904 -0.000001244 2 9 -0.000001032 -0.000001310 -0.000000271 3 9 0.000001025 0.000002915 0.000000916 4 8 0.000000381 0.000000989 0.000000199 5 7 -0.000002072 0.000000863 0.000000946 6 7 -0.000002029 0.000001334 0.000001048 7 7 -0.000003020 0.000002294 0.000001716 8 7 0.000000676 -0.000001043 -0.000000391 9 7 0.000001291 0.000001252 0.000000165 10 6 -0.000002644 0.000002168 0.000001795 11 6 -0.000002489 0.000001042 0.000001065 12 6 -0.000001390 -0.000000233 0.000000306 13 6 0.000000031 0.000000025 -0.000000011 14 6 0.000000522 -0.000001174 -0.000000617 15 6 0.000001949 -0.000000841 -0.000000888 16 6 0.000000285 -0.000001423 -0.000000770 17 6 0.000000211 -0.000002749 -0.000001173 18 6 0.000000526 -0.000001446 -0.000000778 19 6 0.000001232 0.000000701 0.000000062 20 6 0.000000577 -0.000000951 -0.000000523 21 6 0.000000212 -0.000001385 -0.000000795 22 6 0.000000304 -0.000000902 -0.000000442 23 6 0.000000901 0.000000226 -0.000000182 24 6 0.000001421 0.000000760 -0.000000236 25 6 0.000001085 0.000000150 -0.000000245 26 6 -0.000000020 0.000000416 0.000000229 27 6 0.000000475 0.000001499 0.000000475 28 6 0.000000572 0.000001834 0.000000613 29 6 0.000000054 0.000001198 0.000000502 30 6 -0.000000452 0.000000116 0.000000148 31 6 -0.000000391 -0.000000271 0.000000020 32 1 -0.000002807 0.000002953 0.000002007 33 1 -0.000002579 0.000000793 0.000001109 34 1 0.000000479 0.000000498 0.000000095 35 1 0.000000075 -0.000001811 -0.000000778 36 1 0.000000033 -0.000003343 -0.000001375 37 1 -0.000000293 -0.000002295 -0.000000864 38 1 0.000000039 -0.000001321 -0.000000538 39 1 0.000001860 0.000001585 0.000000149 40 1 0.000001538 0.000000594 -0.000000194 41 1 0.000000863 0.000002029 0.000000591 42 1 0.000000133 0.000001519 0.000000582 43 1 -0.000000802 -0.000000451 0.000000038 44 1 -0.000001850 -0.000000889 0.000000163 45 1 -0.000001488 -0.000000589 0.000000203 46 1 0.000002264 -0.000000194 -0.000000716 47 1 0.000002289 -0.000001628 -0.000001318 48 1 0.000001961 -0.000000601 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000045 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 1.23D-11 DEPred=-1.35D-11 R=-9.09D-01 Trust test=-9.09D-01 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.46680134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.219957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963091 7.947282 6.664781 2 9 0 -2.011660 10.803102 2.889799 3 9 0 2.350220 9.529758 -0.057555 4 8 0 1.107020 8.410650 4.441988 5 7 0 1.134262 11.170511 5.057576 6 7 0 2.182643 10.901171 5.861178 7 7 0 2.702103 12.555172 4.412910 8 7 0 -0.483040 7.355958 6.490644 9 7 0 3.712679 4.225260 12.039540 10 6 0 3.095578 11.755637 5.439651 11 6 0 1.462582 12.152683 4.199092 12 6 0 -0.086719 10.392874 5.137876 13 6 0 -0.045011 9.172777 4.182601 14 6 0 -1.330240 8.307890 4.366043 15 6 0 -1.303545 7.079315 3.446879 16 6 0 -1.463224 7.860760 5.798670 17 6 0 -2.194737 7.255814 8.035721 18 6 0 -0.876004 7.013128 7.769628 19 6 0 2.938094 4.698517 11.320630 20 6 0 0.107481 6.424508 8.696822 21 6 0 -0.143014 6.372102 10.074293 22 6 0 0.779584 5.803967 10.938435 23 6 0 1.975786 5.285946 10.427755 24 6 0 2.242450 5.340414 9.055426 25 6 0 1.310220 5.907637 8.199330 26 6 0 0.060973 9.664508 2.744029 27 6 0 1.175173 9.353300 1.965685 28 6 0 1.265663 9.842698 0.671707 29 6 0 0.286411 10.641222 0.103407 30 6 0 -0.830064 10.957739 0.870920 31 6 0 -0.920384 10.467543 2.162857 32 1 0 4.075933 11.808332 5.891441 33 1 0 0.775111 12.536825 3.457813 34 1 0 0.974034 7.975471 5.303706 35 1 0 -2.195516 8.928162 4.118711 36 1 0 -2.751264 7.051248 8.938254 37 1 0 -1.057134 6.792641 10.479305 38 1 0 0.584367 5.766527 12.004069 39 1 0 3.171478 4.937699 8.668018 40 1 0 1.505887 5.947323 7.134071 41 1 0 1.965535 8.736526 2.373446 42 1 0 0.399744 11.002913 -0.911411 43 1 0 -1.629378 11.578547 0.483790 44 1 0 -0.934936 11.038161 4.903624 45 1 0 -0.171342 10.052813 6.171532 46 1 0 -0.415585 6.478925 3.655459 47 1 0 -2.191385 6.465091 3.611107 48 1 0 -1.283094 7.385962 2.398710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828190 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660614 4.226025 4.800400 0.000000 5 N 5.455329 3.838108 5.507739 2.827812 0.000000 6 N 5.987472 5.141098 6.077850 3.061660 1.348118 7 N 7.641859 5.254444 5.409438 4.440969 2.188837 8 N 2.555512 5.213979 7.458665 2.799581 4.384081 9 N 9.343842 12.639376 13.279070 9.057027 10.180008 10 C 7.260302 5.787309 5.977405 4.017292 2.082093 11 C 6.584193 3.950440 5.078059 3.766727 1.345158 12 C 4.072576 2.987898 5.803116 2.416296 1.449815 13 C 4.022219 2.863043 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723218 3.831235 5.624565 2.928057 5.027438 16 C 1.734139 4.173691 7.184935 2.957890 4.272073 17 C 1.716966 6.252783 9.556599 5.014994 5.939397 18 C 2.539540 6.282225 8.832143 4.118087 5.355392 19 C 8.188735 11.525838 12.375361 8.027980 9.185116 20 C 3.984525 7.575247 9.555709 4.800776 6.068190 21 C 4.696679 8.645378 10.901438 6.118915 7.058584 22 C 6.071699 9.877396 11.715811 7.007555 7.969322 23 C 6.755382 10.156748 11.317768 6.807932 8.010936 24 C 6.293536 9.271104 10.030386 5.656797 7.155481 25 C 4.977568 7.949315 9.076206 4.519290 6.131837 26 C 5.240814 2.369273 3.620454 2.355725 2.961839 27 C 6.417446 3.621024 2.346354 2.650530 3.586602 28 C 7.575744 4.072242 1.343883 4.036204 4.584342 29 C 7.801808 3.615427 2.349590 4.946932 5.053987 30 C 6.868878 2.344345 3.607688 4.795048 4.629464 31 C 5.549026 1.353487 4.062822 3.679077 3.618719 32 H 8.065582 6.861423 6.600041 4.739156 3.123391 33 H 6.732214 3.330845 4.886844 4.254890 2.134255 34 H 4.165846 4.768314 5.749159 0.974487 3.208510 35 H 2.834390 2.249318 6.202164 3.358432 4.122744 36 H 2.452840 7.155923 10.634507 6.078711 6.864787 37 H 4.417744 8.636870 11.407335 6.614432 7.305006 38 H 6.771126 10.732025 12.757857 8.028052 8.818117 39 H 7.120639 9.729116 9.894296 5.846598 7.485552 40 H 4.918520 7.346127 8.078752 3.670747 5.633083 41 H 6.582539 4.511701 2.585917 2.263208 3.717506 42 H 8.834265 4.505995 2.589134 5.989904 6.016345 43 H 7.291744 2.556625 4.508636 5.761144 5.359451 44 H 4.094950 2.295666 6.138472 3.359540 2.079135 45 H 3.531348 3.836597 6.740430 2.705962 2.048109 46 H 4.207360 4.672494 5.544704 2.582347 5.136043 47 H 3.480997 4.401242 6.593743 3.918550 5.940806 48 H 4.619181 3.528289 4.881606 3.307206 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480026 6.441580 0.000000 9 N 9.223934 11.339056 7.628602 0.000000 10 C 1.319563 1.359513 5.767865 10.032244 0.000000 11 C 2.201658 1.320655 5.660850 11.374515 2.088853 12 C 2.435475 3.602588 3.348121 10.005391 3.474940 13 C 3.281373 4.363517 2.969808 10.016468 4.256129 14 C 4.615288 5.856740 2.477469 10.048953 5.712045 15 C 5.708672 6.852988 3.164532 10.350939 6.722456 16 C 4.747668 6.427114 1.301697 8.885679 6.006799 17 C 6.097436 8.073847 2.308073 7.753218 7.414541 18 C 5.302300 7.401666 1.381215 6.860056 6.610117 19 C 8.297544 10.464192 6.488059 1.157923 9.187690 20 C 5.691018 7.916376 2.466482 5.385899 6.925231 21 C 6.608441 8.853040 3.731773 4.830890 7.807102 22 C 7.329980 9.584223 4.877063 3.508247 8.427504 23 C 7.240661 9.462957 5.082482 2.596094 8.245728 24 C 6.413175 8.591680 4.250743 3.508572 7.413282 25 C 5.582425 7.775863 2.869325 4.832123 6.708386 26 C 3.968304 4.256368 4.434239 11.372198 4.565963 27 C 4.311121 4.309572 5.216732 11.585261 4.639786 28 C 5.375111 4.839161 6.565200 12.913989 5.453550 29 C 6.067553 5.298169 7.223698 13.977666 6.132605 30 C 5.829432 5.251066 6.683902 13.809448 6.076233 31 C 4.847100 4.747984 5.348174 12.569018 5.340834 32 H 2.099620 2.152030 6.400540 9.769035 1.080735 33 H 3.229964 2.150778 6.133709 12.302741 3.150000 34 H 3.214224 4.975280 1.978807 8.181425 4.336945 35 H 5.108545 6.101511 3.321214 10.943655 6.142896 36 H 6.973790 8.972800 3.350893 7.706280 8.279919 37 H 6.978773 9.172774 4.068947 5.637100 8.202101 38 H 8.164200 10.401740 5.836395 3.487564 9.234024 39 H 6.664770 8.737972 4.893305 3.488213 7.544031 40 H 5.159348 7.245642 2.520730 5.647925 6.255772 41 H 4.110608 4.391356 4.985259 10.809135 4.449005 42 H 7.004073 6.004895 8.298796 14.987970 6.940468 43 H 6.626209 5.929040 7.431463 14.701829 6.849608 44 H 3.264196 3.971169 4.035030 10.905835 4.128818 45 H 2.521364 4.196575 2.733499 9.136712 3.756065 46 H 5.583211 6.871281 2.968502 9.613240 6.584474 47 H 6.623726 7.853548 3.464652 10.531538 7.699703 48 H 6.029653 6.830779 4.169521 11.308996 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216303 4.762603 4.810676 3.914174 4.677911 18 C 6.680774 4.355660 4.268652 3.669759 4.344345 19 C 10.414318 8.933176 8.936966 8.922585 9.255033 20 C 7.407959 5.334017 5.287194 4.936579 5.475551 21 C 8.397085 6.366945 6.524217 6.143362 6.765323 22 C 9.283934 7.446814 7.594085 7.342842 7.879679 23 C 9.285026 7.636587 7.628435 7.536996 7.918511 24 C 8.402332 6.804379 6.607866 6.600025 6.859566 25 C 7.417933 5.607254 5.350879 5.237112 5.548909 26 C 3.205110 2.506558 1.523983 2.531169 3.006515 27 C 3.592666 3.568736 2.536957 3.623767 3.675457 28 C 4.221048 4.698755 3.806972 4.768905 4.683876 29 C 4.521341 5.054382 4.348103 5.121334 5.137504 30 C 4.214361 4.367900 3.843128 4.414494 4.679950 31 C 3.558718 3.090519 2.553833 3.112251 3.643572 32 H 3.132447 4.460835 5.181550 6.618658 7.568241 33 H 1.081515 2.856902 3.537618 4.810538 5.839978 34 H 4.348328 2.645097 1.931028 2.509859 3.072176 35 H 4.877056 2.762445 2.165316 1.092984 2.159909 36 H 8.138845 5.719190 5.868639 4.950108 5.679073 37 H 8.632502 6.514157 6.807196 6.304168 7.042578 38 H 10.122841 8.306506 8.554180 8.274278 8.860763 39 H 8.657230 7.268885 6.957057 7.080300 7.202266 40 H 6.864581 5.126804 4.638966 4.612794 4.771760 41 H 3.905902 3.820643 2.739645 3.875088 3.819096 42 H 5.344982 6.099399 5.431038 6.173129 6.106596 43 H 4.867578 5.044416 4.688194 5.085133 5.397144 44 H 2.736169 1.091211 2.188950 2.810630 4.234435 45 H 3.312051 1.091443 2.178593 2.765428 4.188951 46 H 6.001215 4.198180 2.769845 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169656 1.092018 48 H 5.788069 4.239795 2.812086 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024283 2.501933 3.721219 1.401042 22 C 5.973087 4.402294 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263978 1.438171 2.789806 24 C 5.539912 4.939351 3.765104 2.455015 2.421146 25 C 4.155701 3.758866 2.487234 3.722157 1.400441 26 C 3.861025 6.236349 5.758853 10.319737 6.777574 27 C 4.886776 7.252660 6.585551 10.596692 7.417950 28 C 6.136827 8.537859 7.935596 11.944001 8.799311 29 C 6.574816 8.974335 8.560679 12.968163 9.573895 30 C 5.854476 8.179301 7.946964 12.750424 9.092520 31 C 4.506565 6.813935 6.585653 11.490618 7.752118 32 H 6.802513 8.040190 7.144456 9.017773 7.252884 33 H 5.688175 7.593834 7.199247 11.311120 8.077955 34 H 2.489653 4.245341 3.229476 7.127364 3.830095 35 H 2.120816 4.259075 4.328702 9.803646 5.703611 36 H 3.488745 1.079877 2.209918 6.601504 2.936582 37 H 4.818105 2.734917 2.724659 4.588576 2.160809 38 H 6.861881 5.068449 4.649428 2.673531 3.405619 39 H 6.185298 5.879603 4.636446 2.673579 3.405806 40 H 3.776262 4.027374 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337447 9.864253 6.984474 42 H 7.639958 10.041079 9.638795 13.993265 10.647317 43 H 6.488259 8.719938 8.630994 13.624746 9.850619 44 H 3.343063 5.069840 4.941492 9.816792 6.063066 45 H 2.571591 3.923331 3.505730 8.052967 4.429382 46 H 2.756876 4.791204 4.174176 8.554055 5.068717 47 H 2.695096 4.494715 4.395892 9.427040 5.581301 48 H 3.437674 5.711736 5.399212 10.229439 6.521066 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038303 9.086719 9.048644 7.955524 6.740550 27 C 8.739260 9.657354 9.422896 8.216249 7.123845 28 C 10.121167 11.043248 10.791141 9.566159 8.494222 29 C 10.854877 11.876030 11.752665 10.585995 9.433928 30 C 10.305444 11.423974 11.461899 10.391382 9.153685 31 C 8.942469 10.082142 10.175720 9.154150 7.887163 32 H 8.052848 8.508258 8.217681 7.430102 6.913301 33 H 9.089806 10.064348 10.129016 9.234429 8.167892 34 H 5.155296 6.041805 5.873068 4.756869 3.574017 35 H 6.798173 8.069724 8.394613 7.545769 6.169701 36 H 2.924858 4.245388 5.261170 5.279949 4.283633 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327036 9.130467 8.762335 7.500608 6.509454 42 H 11.934182 12.945740 12.796262 11.610224 10.478379 43 H 11.013360 12.183943 12.307578 11.286200 10.016488 44 H 7.009641 8.170392 8.489776 7.732888 6.498053 45 H 5.364697 6.456029 6.741559 6.029091 4.846595 46 H 6.425506 7.411190 7.280511 6.125438 4.894031 47 H 6.780652 7.934323 8.076038 7.110865 5.798602 48 H 7.825743 8.926603 8.916049 7.805485 6.523643 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533722 5.463803 6.245555 7.015979 7.070922 33 H 3.044616 3.538548 3.906577 3.883836 3.429594 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022164 4.969705 5.021673 4.065930 36 H 7.287402 8.326648 9.605399 10.008491 9.166982 37 H 8.326601 9.166345 10.530299 11.147912 10.474763 38 H 10.060643 10.676288 12.062410 12.863793 12.365124 39 H 8.192168 8.270673 9.572467 10.686737 10.632402 40 H 5.931080 6.198569 7.549424 8.541080 8.353921 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347500 3.694304 4.800452 5.516756 5.290107 47 H 4.007645 4.731055 5.656809 5.990284 5.435597 48 H 2.667871 3.178208 3.938814 4.281177 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376773 0.000000 33 H 2.972128 4.165173 0.000000 34 H 4.434430 4.965686 4.924718 0.000000 35 H 2.796608 7.125238 4.720578 3.515378 0.000000 36 H 7.805715 8.861351 8.518339 5.286016 5.201889 37 H 9.093234 8.517865 9.254951 5.684325 6.805403 38 H 11.009689 9.276781 10.904669 7.065842 8.938823 39 H 9.467820 7.465455 9.520269 5.037401 8.088549 40 H 7.143679 6.519255 7.580926 2.783251 5.628337 41 H 3.371838 5.125042 4.127376 3.185704 4.516306 42 H 3.388287 7.774436 4.645848 6.937067 6.028441 43 H 2.134543 7.864227 3.942674 6.556791 4.534061 44 H 2.799575 5.165051 2.694555 3.631020 2.580164 45 H 4.099090 4.604307 3.798731 2.525937 3.094542 46 H 4.288561 7.319558 6.176971 2.624387 3.062927 47 H 4.442127 8.545725 6.759405 3.894357 2.514836 48 H 3.111804 7.776612 5.647061 3.725741 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304733 0.000000 38 H 4.709157 2.464212 0.000000 39 H 6.294363 4.960114 4.302248 0.000000 40 H 4.753637 4.298165 4.959714 2.479219 0.000000 41 H 8.257425 8.866802 10.172385 7.450304 5.536649 42 H 11.070701 12.230997 13.937842 11.671966 9.566208 43 H 9.655725 11.096967 13.091870 11.581480 9.261038 44 H 5.955901 7.009107 8.972999 8.261292 6.070350 45 H 4.829093 5.474510 7.277488 6.600855 4.538130 46 H 5.804383 6.861113 8.438406 6.353593 4.009414 47 H 5.388463 6.968927 8.867615 7.527654 5.133145 48 H 6.710677 8.105498 9.918311 8.071024 5.680822 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484648 5.966343 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522791 6.479779 6.126902 4.755447 4.377551 47 H 4.896041 6.910786 6.020250 4.915510 4.848515 48 H 3.518274 5.183743 4.622186 4.442338 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940859612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000002 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3057 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3124 1517. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000140 -0.000002980 -0.000001251 2 9 -0.000001013 -0.000001316 -0.000000252 3 9 0.000001043 0.000002930 0.000000923 4 8 0.000000461 0.000000731 0.000000360 5 7 -0.000001928 0.000000544 0.000000808 6 7 -0.000002182 0.000001665 0.000001328 7 7 -0.000002822 0.000002134 0.000001676 8 7 0.000000681 -0.000000921 -0.000000622 9 7 0.000001279 0.000001189 0.000000123 10 6 -0.000002579 0.000002159 0.000001599 11 6 -0.000002653 0.000001330 0.000001403 12 6 -0.000001303 -0.000000365 0.000000204 13 6 -0.000000207 0.000000105 0.000000123 14 6 0.000000606 -0.000001105 -0.000000621 15 6 0.000001840 -0.000000888 -0.000000845 16 6 0.000000296 -0.000001582 -0.000000749 17 6 0.000000037 -0.000002535 -0.000001046 18 6 0.000000402 -0.000001505 -0.000000934 19 6 0.000000993 0.000000912 -0.000000116 20 6 0.000000603 -0.000000934 -0.000000481 21 6 0.000000200 -0.000001401 -0.000000549 22 6 0.000000537 -0.000000953 -0.000000509 23 6 0.000000977 0.000000161 -0.000000127 24 6 0.000001316 0.000000696 0.000000002 25 6 0.000001369 0.000000037 -0.000000310 26 6 -0.000000066 0.000000388 0.000000121 27 6 0.000000577 0.000001478 0.000000430 28 6 0.000000522 0.000001861 0.000000621 29 6 0.000000050 0.000001224 0.000000463 30 6 -0.000000388 0.000000086 0.000000130 31 6 -0.000000488 -0.000000305 0.000000007 32 1 -0.000002815 0.000002970 0.000002027 33 1 -0.000002595 0.000000863 0.000001023 34 1 0.000000534 0.000000609 0.000000005 35 1 0.000000104 -0.000001782 -0.000000769 36 1 0.000000083 -0.000003321 -0.000001348 37 1 -0.000000284 -0.000002228 -0.000000871 38 1 0.000000043 -0.000001281 -0.000000566 39 1 0.000001813 0.000001550 0.000000127 40 1 0.000001500 0.000000566 -0.000000220 41 1 0.000000868 0.000002059 0.000000624 42 1 0.000000134 0.000001507 0.000000607 43 1 -0.000000832 -0.000000470 0.000000057 44 1 -0.000001882 -0.000000907 0.000000127 45 1 -0.000001520 -0.000000543 0.000000167 46 1 0.000002265 -0.000000190 -0.000000736 47 1 0.000002307 -0.000001620 -0.000001333 48 1 0.000001978 -0.000000622 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001255 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 0.000000083 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= 1.68D-11 DEPred=-3.22D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.72216015D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 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2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 0.00000 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0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000432 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-7.207130D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947382 6.664817 2 9 0 -2.011685 10.803052 2.889757 3 9 0 2.350262 9.529783 -0.057531 4 8 0 1.107035 8.410695 4.442012 5 7 0 1.134216 11.170556 5.057574 6 7 0 2.182580 10.901253 5.861209 7 7 0 2.702050 12.555230 4.412918 8 7 0 -0.483031 7.355944 6.490641 9 7 0 3.712643 4.225110 12.039492 10 6 0 3.095512 11.755723 5.439685 11 6 0 1.462539 12.152718 4.199079 12 6 0 -0.086755 10.392901 5.137861 13 6 0 -0.045009 9.172792 4.182603 14 6 0 -1.330222 8.307879 4.366043 15 6 0 -1.303487 7.079289 3.446901 16 6 0 -1.463208 7.860773 5.798677 17 6 0 -2.194700 7.255914 8.035758 18 6 0 -0.875984 7.013161 7.769641 19 6 0 2.938067 4.698402 11.320594 20 6 0 0.107491 6.424508 8.696825 21 6 0 -0.142959 6.372174 10.074307 22 6 0 0.779628 5.804002 10.938437 23 6 0 1.975772 5.285871 10.427733 24 6 0 2.242392 5.340269 9.055393 25 6 0 1.310175 5.907529 8.199309 26 6 0 0.060979 9.664507 2.744025 27 6 0 1.175195 9.353319 1.965698 28 6 0 1.265688 9.842703 0.671715 29 6 0 0.286421 10.641194 0.103393 30 6 0 -0.830071 10.957692 0.870890 31 6 0 -0.920392 10.467510 2.162832 32 1 0 4.075855 11.808443 5.891498 33 1 0 0.775081 12.536833 3.457775 34 1 0 0.974044 7.975505 5.303724 35 1 0 -2.195510 8.928126 4.118691 36 1 0 -2.751216 7.051389 8.938308 37 1 0 -1.057033 6.792798 10.479335 38 1 0 0.584446 5.766615 12.004079 39 1 0 3.171377 4.937470 8.667967 40 1 0 1.505805 5.947162 7.134041 41 1 0 1.965569 8.736571 2.373476 42 1 0 0.399757 11.002876 -0.911428 43 1 0 -1.629396 11.578475 0.483743 44 1 0 -0.934979 11.038170 4.903586 45 1 0 -0.171391 10.052852 6.171520 46 1 0 -0.415519 6.478920 3.655505 47 1 0 -2.191318 6.465051 3.611125 48 1 0 -1.283025 7.385919 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828150 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660594 4.226025 4.800402 0.000000 5 N 5.455244 3.838123 5.507741 2.827807 0.000000 6 N 5.987376 5.141112 6.077872 3.061666 1.348118 7 N 7.641773 5.254469 5.409436 4.440956 2.188837 8 N 2.555513 5.213991 7.458665 2.799588 4.384112 9 N 9.343840 12.639419 13.279066 9.057042 10.180112 10 C 7.260207 5.787329 5.977423 4.017288 2.082093 11 C 6.584115 3.950463 5.078048 3.766714 1.345158 12 C 4.072498 2.987901 5.803113 2.416295 1.449815 13 C 4.022188 2.863042 4.882981 1.405451 2.479356 14 C 2.842615 2.978205 5.882773 2.440607 3.840129 15 C 3.723268 3.831235 5.624575 2.928055 5.027438 16 C 1.734138 4.173685 7.184937 2.957888 4.272062 17 C 1.716966 6.252761 9.556594 5.014977 5.939334 18 C 2.539539 6.282226 8.832139 4.118080 5.355385 19 C 8.188733 11.525876 12.375358 8.027994 9.185210 20 C 3.984525 7.575262 9.555705 4.800777 6.068219 21 C 4.696683 8.645379 10.901412 6.118889 7.058559 22 C 6.071702 9.877408 11.715786 7.007538 7.969328 23 C 6.755380 10.156780 11.317764 6.807943 8.011014 24 C 6.293532 9.271151 10.030406 5.656839 7.155617 25 C 4.977563 7.949355 9.076228 4.519335 6.131959 26 C 5.240791 2.369273 3.620454 2.355725 2.961846 27 C 6.417435 3.621024 2.346354 2.650531 3.586604 28 C 7.575734 4.072242 1.343883 4.036206 4.584347 29 C 7.801794 3.615427 2.349590 4.946933 5.053997 30 C 6.868855 2.344345 3.607687 4.795049 4.629477 31 C 5.548997 1.353488 4.062822 3.679078 3.618732 32 H 8.065484 6.861444 6.600069 4.739156 3.123391 33 H 6.732148 3.330872 4.886812 4.254872 2.134256 34 H 4.165825 4.768316 5.749157 0.974486 3.208520 35 H 2.834385 2.249314 6.202166 3.358433 4.122749 36 H 2.452843 7.155896 10.634501 6.078691 6.864707 37 H 4.417751 8.636851 11.407291 6.614382 7.304918 38 H 6.771130 10.732030 12.757820 8.028021 8.818092 39 H 7.120633 9.729178 9.894336 5.846665 7.485742 40 H 4.918510 7.346179 8.078799 3.670835 5.633262 41 H 6.582533 4.511700 2.585917 2.263209 3.717501 42 H 8.834253 4.505995 2.589134 5.989905 6.016356 43 H 7.291718 2.556624 4.508636 5.761144 5.359467 44 H 4.094873 2.295667 6.138463 3.359539 2.079136 45 H 3.531249 3.836594 6.740432 2.705967 2.048108 46 H 4.207406 4.672497 5.544722 2.582347 5.136042 47 H 3.481080 4.401238 6.593752 3.918550 5.940806 48 H 4.619227 3.528294 4.881611 3.307199 5.218813 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480054 6.441603 0.000000 9 N 9.224053 11.339173 7.628600 0.000000 10 C 1.319563 1.359513 5.767888 10.032369 0.000000 11 C 2.201658 1.320655 5.660878 11.374621 2.088853 12 C 2.435474 3.602588 3.348157 10.005478 3.474940 13 C 3.281379 4.363515 2.969822 10.016497 4.256132 14 C 4.615289 5.856740 2.477465 10.048946 5.712045 15 C 5.708674 6.852988 3.164497 10.350871 6.722456 16 C 4.747652 6.427101 1.301697 8.885677 6.006783 17 C 6.097355 8.073778 2.308074 7.753216 7.414461 18 C 5.302282 7.401652 1.381215 6.860055 6.610096 19 C 8.297651 10.464294 6.488057 1.157923 9.187800 20 C 5.691041 7.916397 2.466482 5.385898 6.925249 21 C 6.608395 8.852999 3.731770 4.830890 7.807049 22 C 7.329972 9.584216 4.877060 3.508247 8.427490 23 C 7.240747 9.463037 5.082480 2.596093 8.245812 24 C 6.413340 8.591829 4.250744 3.508570 7.413447 25 C 5.582569 7.775989 2.869327 4.832121 6.708526 26 C 3.968321 4.256376 4.434247 11.372221 4.565978 27 C 4.311140 4.309571 5.216736 11.585270 4.639800 28 C 5.375134 4.839167 6.565203 12.913996 5.453571 29 C 6.067577 5.298188 7.223702 13.977682 6.132632 30 C 5.829455 5.251092 6.683909 13.809475 6.076261 31 C 4.847119 4.748005 5.348183 12.569049 5.340857 32 H 2.099620 2.152030 6.400560 9.769171 1.080735 33 H 3.229965 2.150778 6.133737 12.302840 3.150000 34 H 3.214242 4.975281 1.978812 8.181440 4.336953 35 H 5.108548 6.101519 3.321218 10.943661 6.142901 36 H 6.973688 8.972710 3.350893 7.706274 8.279815 37 H 6.978651 9.172663 4.068942 5.637102 8.201971 38 H 8.164153 10.401695 5.836392 3.487565 9.233966 39 H 6.665007 8.738191 4.893308 3.488210 7.544278 40 H 5.159568 7.245832 2.520733 5.647924 6.255988 41 H 4.110623 4.391342 4.985260 10.809136 4.449010 42 H 7.004099 6.004916 8.298799 14.987984 6.940498 43 H 6.626231 5.929072 7.431470 14.701860 6.849638 44 H 3.264194 3.971172 4.035070 10.905931 4.128819 45 H 2.521360 4.196575 2.733546 9.136816 3.756063 46 H 5.583214 6.871277 2.968455 9.613148 6.584473 47 H 6.623726 7.853547 3.464614 10.531451 7.699702 48 H 6.029658 6.830781 4.169491 11.308924 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550137 0.000000 14 C 4.755016 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956852 2.518805 1.506662 2.483360 17 C 7.216245 4.762555 4.810655 3.914175 4.677934 18 C 6.680767 4.355662 4.268650 3.669756 4.344332 19 C 10.414412 8.933256 8.936993 8.922578 9.254969 20 C 7.407986 5.334050 5.287204 4.936575 5.475518 21 C 8.397060 6.366938 6.524204 6.143356 6.765304 22 C 9.283938 7.446831 7.594081 7.342835 7.879647 23 C 9.285102 7.636656 7.628458 7.536990 7.918454 24 C 8.402464 6.804489 6.607913 6.600021 6.859492 25 C 7.418048 5.607356 5.350925 5.237108 5.548841 26 C 3.205112 2.506558 1.523983 2.531170 3.006519 27 C 3.592658 3.568735 2.536958 3.623770 3.675464 28 C 4.221044 4.698753 3.806972 4.768908 4.683884 29 C 4.521349 5.054382 4.348103 5.121335 5.137511 30 C 4.214379 4.367901 3.843128 4.414494 4.679954 31 C 3.558735 3.090521 2.553833 3.112251 3.643574 32 H 3.132448 4.460836 5.181554 6.618658 7.568242 33 H 1.081515 2.856903 3.537611 4.810541 5.839979 34 H 4.348330 2.645111 1.931031 2.509852 3.072156 35 H 4.877066 2.762448 2.165317 1.092984 2.159909 36 H 8.138769 5.719130 5.868614 4.950111 5.679106 37 H 8.632415 6.514102 6.807158 6.304161 7.042581 38 H 10.122814 8.306502 8.554165 8.274272 8.860739 39 H 8.657418 7.269030 6.957125 7.080297 7.202175 40 H 6.864750 5.126946 4.639041 4.612791 4.771670 41 H 3.905883 3.820640 2.739645 3.875092 3.819104 42 H 5.344991 6.099399 5.431038 6.173130 6.106604 43 H 4.867601 5.044417 4.688193 5.085131 5.397147 44 H 2.736172 1.091211 2.188949 2.810634 4.234439 45 H 3.312052 1.091443 2.178594 2.765424 4.188946 46 H 6.001213 4.198179 2.769848 2.164863 1.091992 47 H 6.785714 4.710426 3.502156 2.169655 1.092017 48 H 5.788071 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474248 4.227975 0.000000 21 C 4.715930 3.024288 2.501934 3.721219 1.401042 22 C 5.973086 4.402297 3.774173 2.455047 2.421078 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765103 2.455014 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236333 5.758851 10.319757 6.777580 27 C 4.886777 7.252650 6.585547 10.596700 7.417950 28 C 6.136828 8.537851 7.935592 11.944007 8.799310 29 C 6.574816 8.974325 8.560676 12.968177 9.573898 30 C 5.854474 8.179286 7.946963 12.750448 9.092527 31 C 4.506561 6.813918 6.585652 11.490645 7.752127 32 H 6.802495 8.040102 7.144430 9.017890 7.252898 33 H 5.688172 7.593790 7.199247 11.311209 8.077985 34 H 2.489647 4.245323 3.229468 7.127378 3.830097 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209917 6.601498 2.936579 37 H 4.818102 2.734928 2.724661 4.588577 2.160809 38 H 6.861880 5.068455 4.649430 2.673530 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776260 4.027364 2.685752 4.597608 2.150682 41 H 4.924991 7.180643 6.337442 9.864253 6.984470 42 H 7.639958 10.041070 9.638792 13.993276 10.647319 43 H 6.488255 8.719922 8.630993 13.624774 9.850628 44 H 3.343063 5.069799 4.941503 9.816881 6.063108 45 H 2.571578 3.923267 3.505733 8.053064 4.429427 46 H 2.756874 4.791224 4.174154 8.553968 5.068669 47 H 2.695100 4.494759 4.395883 9.426959 5.581264 48 H 3.437675 5.711758 5.399199 10.229374 6.521034 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038289 9.086713 9.048661 7.955562 6.740586 27 C 8.739238 9.657338 9.422902 8.216279 7.123875 28 C 10.121145 11.043231 10.791146 9.566186 8.494248 29 C 10.854861 11.876020 11.752676 10.586025 9.433955 30 C 10.305435 11.423974 11.461918 10.391418 9.153717 31 C 8.942461 10.082144 10.175743 9.154190 7.887199 32 H 8.052783 8.508233 8.217769 7.430282 6.913449 33 H 9.089792 10.064360 10.129088 9.234547 8.167995 34 H 5.155272 6.041790 5.873079 4.756910 3.574063 35 H 6.798177 8.069729 8.394619 7.545775 6.169706 36 H 2.924864 4.245391 5.261165 5.279939 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327008 9.130442 8.762334 7.500634 6.509482 42 H 11.934166 12.945729 12.796271 11.610251 10.478404 43 H 11.013355 12.183947 12.307601 11.286237 10.016520 44 H 7.009648 8.170424 8.489854 7.732998 6.498153 45 H 5.364694 6.456057 6.741644 6.029222 4.846718 46 H 6.425472 7.411139 7.280433 6.125341 4.893941 47 H 6.780643 7.934293 8.075967 7.110764 5.798510 48 H 7.825724 8.926570 8.915991 7.805411 6.523578 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533740 5.463824 6.245583 7.016013 7.070954 33 H 3.044608 3.538524 3.906554 3.883827 3.429603 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022166 4.969706 5.021673 4.065929 36 H 7.287384 8.326636 9.605389 10.008479 9.166964 37 H 8.326565 9.166303 10.530259 11.147878 10.474735 38 H 10.060626 10.676259 12.062382 12.863773 12.365114 39 H 8.192225 8.270724 9.572513 10.686785 10.632454 40 H 5.931140 6.198627 7.549474 8.541127 8.353969 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990332 4.917399 4.969030 4.034864 45 H 3.457244 4.471195 5.688340 6.113747 5.417498 46 H 3.347508 3.694318 4.800468 5.516769 5.290117 47 H 4.007646 4.731060 5.656815 5.990288 5.435597 48 H 2.667872 3.178211 3.938819 4.281184 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376798 0.000000 33 H 2.972139 4.165174 0.000000 34 H 4.434431 4.965695 4.924716 0.000000 35 H 2.796607 7.125243 4.720591 3.515375 0.000000 36 H 7.805694 8.861237 8.518280 5.285996 5.201889 37 H 9.093206 8.517716 9.254884 5.684278 6.805405 38 H 11.009682 9.276706 10.904655 7.065815 8.938828 39 H 9.467877 7.465731 9.520434 5.037466 8.088555 40 H 7.143731 6.519485 7.581072 2.783344 5.628340 41 H 3.371838 5.125055 4.127343 3.185702 4.516309 42 H 3.388287 7.774473 4.645840 6.937067 6.028441 43 H 2.134542 7.864261 3.942693 6.556791 4.534058 44 H 2.799572 5.165051 2.694562 3.631033 2.580171 45 H 4.099088 4.604304 3.798734 2.525959 3.094539 46 H 4.288568 7.319558 6.176968 2.624362 3.062927 47 H 4.442126 8.545724 6.759407 3.894339 2.514833 48 H 3.111808 7.776617 5.647062 3.725718 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304754 0.000000 38 H 4.709165 2.464214 0.000000 39 H 6.294350 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866754 10.172347 7.450353 5.536711 42 H 11.070690 12.230964 13.937821 11.672011 9.566251 43 H 9.655705 11.096944 13.091866 11.581533 9.261082 44 H 5.955847 7.009069 8.973012 8.261433 6.070480 45 H 4.829015 5.474448 7.277490 6.601022 4.538296 46 H 5.804412 6.861101 8.438364 6.353477 4.009297 47 H 5.388520 6.968954 8.867601 7.527526 5.133017 48 H 6.710709 8.105497 9.918285 8.070934 5.680739 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484640 5.966335 4.506568 0.000000 45 H 4.552399 7.169164 6.066639 1.778082 0.000000 46 H 3.522806 6.479794 6.126910 4.755450 4.377547 47 H 4.896048 6.910790 6.020248 4.915513 4.848510 48 H 3.518275 5.183750 4.622193 4.442342 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722500 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933048480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000039 0.000036 -0.000039 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000034 -0.000002950 -0.000001186 2 9 -0.000000958 -0.000001324 -0.000000285 3 9 0.000001013 0.000002903 0.000000926 4 8 0.000000335 0.000001109 0.000000033 5 7 -0.000002257 0.000000982 0.000001060 6 7 -0.000001950 0.000001049 0.000000833 7 7 -0.000003017 0.000002185 0.000001804 8 7 0.000000506 -0.000000879 -0.000000650 9 7 0.000001270 0.000001315 0.000000167 10 6 -0.000002710 0.000002474 0.000001786 11 6 -0.000002309 0.000000995 0.000000996 12 6 -0.000001446 -0.000000093 0.000000378 13 6 0.000000022 -0.000000274 -0.000000157 14 6 0.000000458 -0.000001081 -0.000000541 15 6 0.000001916 -0.000000860 -0.000000960 16 6 0.000000666 -0.000001475 -0.000000722 17 6 0.000000214 -0.000002797 -0.000001308 18 6 0.000000484 -0.000001458 -0.000000493 19 6 0.000001160 0.000000682 -0.000000014 20 6 0.000000649 -0.000000948 -0.000000647 21 6 0.000000228 -0.000001533 -0.000000689 22 6 0.000000385 -0.000000902 -0.000000553 23 6 0.000001000 0.000000206 -0.000000209 24 6 0.000001431 0.000000717 0.000000073 25 6 0.000001059 0.000000288 -0.000000228 26 6 0.000000062 0.000000409 0.000000297 27 6 0.000000420 0.000001516 0.000000521 28 6 0.000000602 0.000001846 0.000000590 29 6 0.000000140 0.000001141 0.000000502 30 6 -0.000000526 0.000000128 0.000000200 31 6 -0.000000475 -0.000000191 0.000000070 32 1 -0.000002847 0.000002923 0.000002000 33 1 -0.000002622 0.000000764 0.000001132 34 1 0.000000455 0.000000447 0.000000249 35 1 0.000000155 -0.000001720 -0.000000760 36 1 -0.000000063 -0.000003292 -0.000001422 37 1 -0.000000303 -0.000002332 -0.000000872 38 1 0.000000029 -0.000001288 -0.000000570 39 1 0.000001805 0.000001611 0.000000129 40 1 0.000001552 0.000000574 -0.000000225 41 1 0.000000880 0.000002012 0.000000561 42 1 0.000000125 0.000001537 0.000000568 43 1 -0.000000774 -0.000000439 0.000000015 44 1 -0.000001870 -0.000000885 0.000000151 45 1 -0.000001427 -0.000000633 0.000000234 46 1 0.000002286 -0.000000208 -0.000000699 47 1 0.000002278 -0.000001657 -0.000001312 48 1 0.000001934 -0.000000592 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000083 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.50D-11 DEPred=-7.21D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.60409837D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53787 0.46213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 0.00000 -0.00000 1.86868 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 -0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 -0.00000 0.00000 -0.00000 1.89383 A39 1.98791 0.00000 -0.00000 0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 -0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 -0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 -0.00000 0.00000 2.08368 A65 2.09475 -0.00000 -0.00000 0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.01136 D80 3.11190 0.00000 0.00000 -0.00000 0.00000 3.11190 D81 -3.13250 -0.00000 -0.00000 -0.00000 -0.00000 -3.13251 D82 0.00124 -0.00000 -0.00000 -0.00000 -0.00000 0.00124 D83 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00794 D84 -3.14150 0.00000 -0.00000 0.00000 -0.00000 -3.14150 D85 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13931 -0.00000 -0.00000 -0.00000 -0.00000 3.13931 D87 -3.11651 0.00000 -0.00000 0.00000 -0.00000 -3.11651 D88 0.01586 -0.00000 -0.00000 -0.00000 -0.00000 0.01586 D89 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D90 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D91 0.00630 -0.00000 -0.00000 0.00000 -0.00000 0.00630 D92 -3.13146 0.00000 -0.00000 0.00000 0.00000 -3.13146 D93 3.14111 0.00000 0.00000 0.00000 0.00000 3.14111 D94 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D95 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D96 3.14079 -0.00000 0.00000 0.00000 0.00000 3.14079 D97 -0.00019 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.414878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963071 7.947335 6.664800 2 9 0 -2.011673 10.803076 2.889778 3 9 0 2.350244 9.529772 -0.057540 4 8 0 1.107028 8.410673 4.442001 5 7 0 1.134237 11.170536 5.057574 6 7 0 2.182612 10.901216 5.861190 7 7 0 2.702071 12.555206 4.412909 8 7 0 -0.483035 7.355949 6.490642 9 7 0 3.712660 4.225182 12.039515 10 6 0 3.095543 11.755685 5.439663 11 6 0 1.462555 12.152702 4.199083 12 6 0 -0.086738 10.392888 5.137870 13 6 0 -0.045009 9.172785 4.182603 14 6 0 -1.330230 8.307883 4.366043 15 6 0 -1.303513 7.079301 3.446891 16 6 0 -1.463216 7.860766 5.798674 17 6 0 -2.194719 7.255866 8.035741 18 6 0 -0.875995 7.013144 7.769635 19 6 0 2.938080 4.698456 11.320611 20 6 0 0.107485 6.424507 8.696824 21 6 0 -0.142984 6.372142 10.074300 22 6 0 0.779608 5.803988 10.938437 23 6 0 1.975778 5.285906 10.427744 24 6 0 2.242417 5.340333 9.055408 25 6 0 1.310194 5.907575 8.199319 26 6 0 0.060977 9.664508 2.744028 27 6 0 1.175186 9.353310 1.965694 28 6 0 1.265678 9.842702 0.671713 29 6 0 0.286418 10.641209 0.103402 30 6 0 -0.830066 10.957716 0.870906 31 6 0 -0.920387 10.467526 2.162845 32 1 0 4.075893 11.808395 5.891462 33 1 0 0.775089 12.536830 3.457793 34 1 0 0.974039 7.975487 5.303716 35 1 0 -2.195512 8.928143 4.118700 36 1 0 -2.751240 7.051321 8.938281 37 1 0 -1.057078 6.792729 10.479321 38 1 0 0.584411 5.766580 12.004075 39 1 0 3.171421 4.937571 8.667990 40 1 0 1.505840 5.947230 7.134055 41 1 0 1.965554 8.736550 2.373463 42 1 0 0.399753 11.002896 -0.911418 43 1 0 -1.629386 11.578511 0.483767 44 1 0 -0.934960 11.038164 4.903608 45 1 0 -0.171365 10.052832 6.171527 46 1 0 -0.415549 6.478922 3.655484 47 1 0 -2.191348 6.465069 3.611117 48 1 0 -1.283056 7.385939 2.398719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828168 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455284 3.838113 5.507737 2.827810 0.000000 6 N 5.987424 5.141103 6.077855 3.061663 1.348118 7 N 7.641814 5.254452 5.409431 4.440964 2.188837 8 N 2.555512 5.213985 7.458665 2.799585 4.384099 9 N 9.343841 12.639398 13.279066 9.057034 10.180064 10 C 7.260254 5.787316 5.977407 4.017291 2.082093 11 C 6.584151 3.950447 5.078050 3.766722 1.345158 12 C 4.072534 2.987900 5.803114 2.416296 1.449815 13 C 4.022202 2.863043 4.882980 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723245 3.831236 5.624571 2.928055 5.027438 16 C 1.734138 4.173687 7.184936 2.957889 4.272067 17 C 1.716966 6.252771 9.556596 5.014985 5.939365 18 C 2.539539 6.282225 8.832141 4.118084 5.355391 19 C 8.188734 11.525857 12.375358 8.027987 9.185167 20 C 3.984525 7.575255 9.555707 4.800776 6.068208 21 C 4.696681 8.645377 10.901423 6.118900 7.058571 22 C 6.071701 9.877400 11.715796 7.007545 7.969325 23 C 6.755381 10.156764 11.317765 6.807937 8.010979 24 C 6.293534 9.271129 10.030397 5.656820 7.155558 25 C 4.977565 7.949337 9.076218 4.519315 6.131907 26 C 5.240802 2.369274 3.620454 2.355725 2.961841 27 C 6.417440 3.621024 2.346354 2.650530 3.586601 28 C 7.575739 4.072242 1.343883 4.036205 4.584342 29 C 7.801800 3.615427 2.349590 4.946932 5.053989 30 C 6.868866 2.344345 3.607688 4.795048 4.629468 31 C 5.549010 1.353488 4.062822 3.679077 3.618723 32 H 8.065534 6.861430 6.600047 4.739157 3.123391 33 H 6.732176 3.330853 4.886827 4.254882 2.134255 34 H 4.165834 4.768315 5.749157 0.974487 3.208518 35 H 2.834388 2.249316 6.202165 3.358433 4.122746 36 H 2.452841 7.155908 10.634504 6.078701 6.864747 37 H 4.417748 8.636857 11.407309 6.614403 7.304957 38 H 6.771128 10.732025 12.757835 8.028033 8.818102 39 H 7.120635 9.729150 9.894318 5.846635 7.485658 40 H 4.918514 7.346157 8.078779 3.670797 5.633185 41 H 6.582536 4.511701 2.585917 2.263209 3.717503 42 H 8.834258 4.505995 2.589134 5.989904 6.016347 43 H 7.291730 2.556625 4.508636 5.761144 5.359456 44 H 4.094906 2.295667 6.138469 3.359539 2.079135 45 H 3.531297 3.836597 6.740429 2.705963 2.048109 46 H 4.207385 4.672497 5.544714 2.582346 5.136042 47 H 3.481042 4.401241 6.593748 3.918550 5.940806 48 H 4.619206 3.528293 4.881609 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480045 6.441595 0.000000 9 N 9.224000 11.339123 7.628601 0.000000 10 C 1.319563 1.359513 5.767882 10.032316 0.000000 11 C 2.201658 1.320655 5.660866 11.374574 2.088853 12 C 2.435474 3.602588 3.348140 10.005435 3.474939 13 C 3.281375 4.363515 2.969815 10.016482 4.256130 14 C 4.615289 5.856739 2.477466 10.048948 5.712045 15 C 5.708672 6.852987 3.164513 10.350902 6.722455 16 C 4.747662 6.427108 1.301697 8.885677 6.006793 17 C 6.097398 8.073813 2.308074 7.753217 7.414503 18 C 5.302295 7.401662 1.381215 6.860055 6.610112 19 C 8.297604 10.464251 6.488058 1.157923 9.187754 20 C 5.691036 7.916392 2.466482 5.385898 6.925247 21 C 6.608419 8.853020 3.731771 4.830890 7.807078 22 C 7.329978 9.584222 4.877061 3.508247 8.427501 23 C 7.240711 9.463005 5.082481 2.596093 8.245779 24 C 6.413269 8.591767 4.250744 3.508571 7.413379 25 C 5.582509 7.775938 2.869326 4.832122 6.708470 26 C 3.968309 4.256369 4.434243 11.372209 4.565967 27 C 4.311126 4.309568 5.216734 11.585264 4.639788 28 C 5.375117 4.839158 6.565201 12.913991 5.453554 29 C 6.067559 5.298171 7.223699 13.977673 6.132611 30 C 5.829439 5.251072 6.683906 13.809461 6.076241 31 C 4.847107 4.747989 5.348179 12.569033 5.340841 32 H 2.099620 2.152030 6.400556 9.769115 1.080735 33 H 3.229964 2.150778 6.133724 12.302795 3.150000 34 H 3.214236 4.975285 1.978810 8.181432 4.336953 35 H 5.108547 6.101513 3.321216 10.943658 6.142898 36 H 6.973742 8.972756 3.350893 7.706277 8.279870 37 H 6.978710 9.172715 4.068943 5.637101 8.202034 38 H 8.164176 10.401717 5.836392 3.487564 9.233996 39 H 6.664903 8.738099 4.893307 3.488211 7.544173 40 H 5.159474 7.245753 2.520732 5.647924 6.255899 41 H 4.110612 4.391347 4.985260 10.809134 4.449004 42 H 7.004080 6.004897 8.298797 14.987976 6.940475 43 H 6.626216 5.929048 7.431467 14.701844 6.849617 44 H 3.264195 3.971170 4.035049 10.905882 4.128819 45 H 2.521363 4.196575 2.733524 9.136763 3.756064 46 H 5.583212 6.871278 2.968476 9.613190 6.584473 47 H 6.623727 7.853546 3.464631 10.531491 7.699703 48 H 6.029654 6.830777 4.169504 11.308957 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956855 2.518806 1.506662 2.483360 17 C 7.216273 4.762578 4.810665 3.914175 4.677923 18 C 6.680772 4.355661 4.268651 3.669757 4.344337 19 C 10.414371 8.933216 8.936979 8.922581 9.254998 20 C 7.407976 5.334034 5.287199 4.936577 5.475533 21 C 8.397072 6.366939 6.524208 6.143358 6.765313 22 C 9.283936 7.446820 7.594081 7.342838 7.879662 23 C 9.285069 7.636622 7.628446 7.536992 7.918480 24 C 8.402407 6.804438 6.607892 6.600023 6.859526 25 C 7.417999 5.607309 5.350904 5.237110 5.548871 26 C 3.205108 2.506558 1.523983 2.531169 3.006517 27 C 3.592660 3.568735 2.536957 3.623769 3.675461 28 C 4.221043 4.698753 3.806972 4.768907 4.683881 29 C 4.521340 5.054382 4.348103 5.121335 5.137508 30 C 4.214365 4.367900 3.843128 4.414494 4.679953 31 C 3.558721 3.090520 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181551 6.618659 7.568241 33 H 1.081515 2.856902 3.537614 4.810537 5.839977 34 H 4.348332 2.645105 1.931029 2.509855 3.072164 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138806 5.719158 5.868626 4.950110 5.679090 37 H 8.632454 6.514124 6.807173 6.304163 7.042580 38 H 10.122826 8.306500 8.554170 8.274274 8.860750 39 H 8.657337 7.268964 6.957094 7.080298 7.202216 40 H 6.864679 5.126882 4.639008 4.612793 4.771711 41 H 3.905892 3.820641 2.739645 3.875090 3.819100 42 H 5.344981 6.099399 5.431038 6.173129 6.106601 43 H 4.867584 5.044417 4.688194 5.085132 5.397146 44 H 2.736171 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188949 46 H 6.001213 4.198179 2.769846 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788067 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236340 5.758852 10.319746 6.777577 27 C 4.886776 7.252654 6.585549 10.596695 7.417950 28 C 6.136827 8.537854 7.935594 11.944003 8.799310 29 C 6.574816 8.974329 8.560677 12.968169 9.573896 30 C 5.854474 8.179293 7.946963 12.750435 9.092523 31 C 4.506562 6.813926 6.585652 11.490631 7.752122 32 H 6.802507 8.040150 7.144449 9.017843 7.252900 33 H 5.688171 7.593809 7.199247 11.311169 8.077972 34 H 2.489649 4.245331 3.229472 7.127371 3.830096 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027368 2.685753 4.597608 2.150682 41 H 4.924990 7.180646 6.337444 9.864252 6.984472 42 H 7.639958 10.041074 9.638793 13.993269 10.647317 43 H 6.488256 8.719930 8.630993 13.624760 9.850623 44 H 3.343060 5.069815 4.941495 9.816836 6.063086 45 H 2.571585 3.923299 3.505732 8.053015 4.429404 46 H 2.756875 4.791214 4.174164 8.554008 5.068691 47 H 2.695098 4.494738 4.395887 9.426996 5.581281 48 H 3.437675 5.711747 5.399205 10.229404 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086714 9.048652 7.955544 6.740570 27 C 8.739247 9.657344 9.422899 8.216265 7.123861 28 C 10.121154 11.043237 10.791143 9.566174 8.494236 29 C 10.854867 11.876023 11.752670 10.586011 9.433943 30 C 10.305438 11.423972 11.461908 10.391401 9.153703 31 C 8.942463 10.082141 10.175731 9.154172 7.887183 32 H 8.052819 8.508251 8.217737 7.430209 6.913390 33 H 9.089797 10.064353 10.129055 9.234496 8.167951 34 H 5.155282 6.041795 5.873073 4.756891 3.574042 35 H 6.798175 8.069726 8.394616 7.545772 6.169704 36 H 2.924862 4.245391 5.261168 5.279944 4.283627 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130452 8.762333 7.500622 6.509469 42 H 11.934172 12.945732 12.796266 11.610239 10.478393 43 H 11.013356 12.183944 12.307590 11.286220 10.016506 44 H 7.009640 8.170404 8.489814 7.732946 6.498105 45 H 5.364692 6.456040 6.741601 6.029159 4.846660 46 H 6.425488 7.411163 7.280469 6.125385 4.893982 47 H 6.780647 7.934307 8.076000 7.110810 5.798551 48 H 7.825733 8.926585 8.916018 7.805445 6.523608 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533727 5.463808 6.245561 7.015988 7.070932 33 H 3.044610 3.538535 3.906564 3.883828 3.429593 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287392 8.326641 9.605393 10.008485 9.166972 37 H 8.326579 9.166321 10.530275 11.147892 10.474746 38 H 10.060631 10.676270 12.062393 12.863780 12.365116 39 H 8.192199 8.270701 9.572492 10.686763 10.632430 40 H 5.931114 6.198602 7.549452 8.541107 8.353948 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347504 3.694311 4.800461 5.516763 5.290113 47 H 4.007646 4.731058 5.656812 5.990287 5.435598 48 H 2.667872 3.178209 3.938817 4.281182 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965695 4.924719 0.000000 35 H 2.796607 7.125240 4.720581 3.515376 0.000000 36 H 7.805704 8.861298 8.518307 5.286005 5.201890 37 H 9.093217 8.517790 9.254912 5.684298 6.805404 38 H 11.009683 9.276745 10.904659 7.065826 8.938825 39 H 9.467851 7.465614 9.520362 5.037436 8.088552 40 H 7.143708 6.519391 7.581010 2.783303 5.628339 41 H 3.371838 5.125044 4.127361 3.185702 4.516307 42 H 3.388287 7.774446 4.645841 6.937067 6.028440 43 H 2.134542 7.864237 3.942678 6.556791 4.534059 44 H 2.799575 5.165051 2.694558 3.631027 2.580167 45 H 4.099090 4.604306 3.798733 2.525948 3.094543 46 H 4.288565 7.319557 6.176969 2.624372 3.062927 47 H 4.442127 8.545725 6.759403 3.894346 2.514834 48 H 3.111807 7.776612 5.647059 3.725728 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304747 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866774 10.172363 7.450331 5.536684 42 H 11.070695 12.230977 13.937828 11.671991 9.566233 43 H 9.655715 11.096953 13.091866 11.581509 9.261063 44 H 5.955870 7.009081 8.973000 8.261367 6.070420 45 H 4.829053 5.474473 7.277484 6.600943 4.538220 46 H 5.804398 6.861107 8.438384 6.353529 4.009349 47 H 5.388493 6.968943 8.867608 7.527584 5.133074 48 H 6.710693 8.105498 9.918297 8.070975 5.680776 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522799 6.479788 6.126907 4.755448 4.377549 47 H 4.896044 6.910789 6.020250 4.915511 4.848513 48 H 3.518274 5.183747 4.622191 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938289804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000021 -0.000017 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3280 3011. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000033 -0.000002942 -0.000001268 2 9 -0.000000985 -0.000001314 -0.000000244 3 9 0.000001061 0.000002900 0.000000891 4 8 0.000000441 0.000000784 0.000000286 5 7 -0.000001966 0.000000712 0.000000807 6 7 -0.000002075 0.000001439 0.000001252 7 7 -0.000002874 0.000002120 0.000001655 8 7 0.000000546 -0.000000910 -0.000000496 9 7 0.000001291 0.000001215 0.000000159 10 6 -0.000002615 0.000002263 0.000001683 11 6 -0.000002609 0.000001318 0.000001290 12 6 -0.000001524 -0.000000333 0.000000279 13 6 -0.000000099 0.000000081 0.000000044 14 6 0.000000559 -0.000001109 -0.000000625 15 6 0.000001872 -0.000000898 -0.000000891 16 6 0.000000459 -0.000001563 -0.000000772 17 6 0.000000237 -0.000002626 -0.000001130 18 6 0.000000439 -0.000001570 -0.000000755 19 6 0.000001161 0.000000774 0.000000021 20 6 0.000000631 -0.000000914 -0.000000613 21 6 0.000000196 -0.000001463 -0.000000649 22 6 0.000000370 -0.000000889 -0.000000454 23 6 0.000000929 0.000000213 -0.000000186 24 6 0.000001362 0.000000728 -0.000000120 25 6 0.000001203 0.000000179 -0.000000272 26 6 -0.000000033 0.000000387 0.000000150 27 6 0.000000510 0.000001498 0.000000455 28 6 0.000000488 0.000001880 0.000000654 29 6 0.000000095 0.000001186 0.000000458 30 6 -0.000000410 0.000000117 0.000000136 31 6 -0.000000454 -0.000000302 0.000000047 32 1 -0.000002821 0.000002950 0.000002018 33 1 -0.000002578 0.000000812 0.000001068 34 1 0.000000513 0.000000587 0.000000053 35 1 0.000000114 -0.000001744 -0.000000761 36 1 0.000000025 -0.000003301 -0.000001375 37 1 -0.000000277 -0.000002278 -0.000000870 38 1 0.000000046 -0.000001291 -0.000000559 39 1 0.000001843 0.000001552 0.000000125 40 1 0.000001528 0.000000552 -0.000000177 41 1 0.000000862 0.000002047 0.000000595 42 1 0.000000123 0.000001516 0.000000602 43 1 -0.000000820 -0.000000455 0.000000039 44 1 -0.000001822 -0.000000924 0.000000155 45 1 -0.000001476 -0.000000554 0.000000147 46 1 0.000002254 -0.000000185 -0.000000730 47 1 0.000002291 -0.000001632 -0.000001326 48 1 0.000001957 -0.000000613 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000025 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 4.55D-12 DEPred=-4.41D-11 R=-1.03D-01 Trust test=-1.03D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.14290001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 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 0.000018 0.000004 NO Predicted change in Energy=-4.107713D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947360 6.664808 2 9 0 -2.011677 10.803066 2.889770 3 9 0 2.350251 9.529776 -0.057537 4 8 0 1.107033 8.410683 4.442006 5 7 0 1.134226 11.170546 5.057574 6 7 0 2.182597 10.901235 5.861198 7 7 0 2.702059 12.555220 4.412912 8 7 0 -0.483033 7.355945 6.490641 9 7 0 3.712651 4.225147 12.039506 10 6 0 3.095528 11.755706 5.439671 11 6 0 1.462545 12.152711 4.199081 12 6 0 -0.086746 10.392893 5.137866 13 6 0 -0.045008 9.172788 4.182603 14 6 0 -1.330225 8.307880 4.366042 15 6 0 -1.303498 7.079294 3.446895 16 6 0 -1.463211 7.860769 5.798675 17 6 0 -2.194709 7.255890 8.035749 18 6 0 -0.875990 7.013152 7.769638 19 6 0 2.938073 4.698430 11.320604 20 6 0 0.107488 6.424506 8.696824 21 6 0 -0.142972 6.372157 10.074303 22 6 0 0.779617 5.803995 10.938437 23 6 0 1.975774 5.285888 10.427740 24 6 0 2.242404 5.340300 9.055401 25 6 0 1.310184 5.907550 8.199314 26 6 0 0.060978 9.664508 2.744027 27 6 0 1.175190 9.353314 1.965695 28 6 0 1.265681 9.842702 0.671714 29 6 0 0.286419 10.641203 0.103398 30 6 0 -0.830068 10.957706 0.870899 31 6 0 -0.920389 10.467519 2.162840 32 1 0 4.075875 11.808421 5.891476 33 1 0 0.775081 12.536832 3.457785 34 1 0 0.974042 7.975494 5.303719 35 1 0 -2.195510 8.928134 4.118695 36 1 0 -2.751228 7.051357 8.938294 37 1 0 -1.057056 6.792763 10.479327 38 1 0 0.584428 5.766599 12.004077 39 1 0 3.171398 4.937518 8.667980 40 1 0 1.505822 5.947194 7.134048 41 1 0 1.965561 8.736559 2.373468 42 1 0 0.399754 11.002887 -0.911422 43 1 0 -1.629391 11.578495 0.483757 44 1 0 -0.934970 11.038166 4.903599 45 1 0 -0.171376 10.052841 6.171525 46 1 0 -0.415532 6.478921 3.655495 47 1 0 -2.191331 6.465059 3.611120 48 1 0 -1.283038 7.385928 2.398723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828157 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660598 4.226025 4.800402 0.000000 5 N 5.455263 3.838115 5.507741 2.827809 0.000000 6 N 5.987400 5.141105 6.077864 3.061665 1.348118 7 N 7.641792 5.254456 5.409435 4.440961 2.188837 8 N 2.555513 5.213989 7.458665 2.799587 4.384107 9 N 9.343841 12.639407 13.279069 9.057039 10.180089 10 C 7.260230 5.787319 5.977416 4.017290 2.082093 11 C 6.584130 3.950451 5.078052 3.766719 1.345158 12 C 4.072514 2.987899 5.803115 2.416296 1.449815 13 C 4.022194 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723258 3.831238 5.624571 2.928054 5.027438 16 C 1.734138 4.173686 7.184936 2.957889 4.272065 17 C 1.716966 6.252764 9.556595 5.014981 5.939349 18 C 2.539539 6.282225 8.832140 4.118083 5.355389 19 C 8.188734 11.525866 12.375361 8.027991 9.185189 20 C 3.984525 7.575258 9.555707 4.800777 6.068215 21 C 4.696682 8.645377 10.901418 6.118895 7.058565 22 C 6.071701 9.877403 11.715793 7.007542 7.969327 23 C 6.755381 10.156772 11.317767 6.807941 8.010997 24 C 6.293533 9.271140 10.030404 5.656831 7.155589 25 C 4.977565 7.949346 9.076225 4.519326 6.131935 26 C 5.240795 2.369273 3.620454 2.355725 2.961843 27 C 6.417436 3.621024 2.346354 2.650531 3.586603 28 C 7.575735 4.072242 1.343883 4.036205 4.584345 29 C 7.801795 3.615427 2.349590 4.946933 5.053993 30 C 6.868859 2.344345 3.607687 4.795049 4.629471 31 C 5.549002 1.353488 4.062822 3.679078 3.618726 32 H 8.065510 6.861434 6.600057 4.739157 3.123391 33 H 6.732158 3.330858 4.886823 4.254878 2.134255 34 H 4.165830 4.768316 5.749157 0.974487 3.208520 35 H 2.834386 2.249316 6.202164 3.358433 4.122748 36 H 2.452842 7.155900 10.634502 6.078696 6.864726 37 H 4.417748 8.636852 11.407300 6.614393 7.304938 38 H 6.771129 10.732025 12.757828 8.028027 8.818097 39 H 7.120634 9.729164 9.894330 5.846651 7.485702 40 H 4.918512 7.346169 8.078791 3.670818 5.633227 41 H 6.582533 4.511701 2.585917 2.263209 3.717504 42 H 8.834254 4.505995 2.589134 5.989905 6.016351 43 H 7.291722 2.556625 4.508636 5.761144 5.359459 44 H 4.094886 2.295666 6.138468 3.359539 2.079135 45 H 3.531272 3.836595 6.740431 2.705964 2.048109 46 H 4.207396 4.672499 5.544717 2.582346 5.136042 47 H 3.481062 4.401241 6.593748 3.918550 5.940806 48 H 4.619217 3.528296 4.881607 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480052 6.441601 0.000000 9 N 9.224028 11.339151 7.628601 0.000000 10 C 1.319563 1.359513 5.767888 10.032346 0.000000 11 C 2.201658 1.320655 5.660873 11.374599 2.088853 12 C 2.435474 3.602588 3.348149 10.005455 3.474940 13 C 3.281377 4.363515 2.969819 10.016490 4.256131 14 C 4.615289 5.856739 2.477466 10.048947 5.712045 15 C 5.708673 6.852987 3.164505 10.350887 6.722455 16 C 4.747658 6.427105 1.301697 8.885677 6.006789 17 C 6.097378 8.073796 2.308074 7.753217 7.414483 18 C 5.302291 7.401659 1.381215 6.860055 6.610107 19 C 8.297629 10.464276 6.488057 1.157923 9.187780 20 C 5.691042 7.916397 2.466482 5.385898 6.925252 21 C 6.608410 8.853012 3.731771 4.830890 7.807067 22 C 7.329977 9.584221 4.877061 3.508247 8.427498 23 C 7.240732 9.463024 5.082480 2.596094 8.245799 24 C 6.413307 8.591802 4.250744 3.508571 7.413417 25 C 5.582543 7.775968 2.869327 4.832121 6.708503 26 C 3.968314 4.256371 4.434246 11.372215 4.565971 27 C 4.311133 4.309570 5.216735 11.585269 4.639794 28 C 5.375125 4.839162 6.565203 12.913996 5.453562 29 C 6.067567 5.298177 7.223701 13.977679 6.132619 30 C 5.829444 5.251078 6.683908 13.809468 6.076248 31 C 4.847111 4.747994 5.348181 12.569041 5.340846 32 H 2.099620 2.152030 6.400561 9.769147 1.080735 33 H 3.229965 2.150778 6.133732 12.302819 3.150000 34 H 3.214241 4.975285 1.978812 8.181437 4.336955 35 H 5.108548 6.101515 3.321217 10.943659 6.142900 36 H 6.973716 8.972732 3.350893 7.706276 8.279844 37 H 6.978683 9.172690 4.068942 5.637101 8.202005 38 H 8.164166 10.401708 5.836392 3.487564 9.233983 39 H 6.664958 8.738149 4.893307 3.488211 7.544230 40 H 5.159525 7.245797 2.520733 5.647924 6.255948 41 H 4.110619 4.391347 4.985261 10.809137 4.449008 42 H 7.004088 6.004904 8.298798 14.987981 6.940484 43 H 6.626221 5.929055 7.431469 14.701852 6.849623 44 H 3.264195 3.971171 4.035059 10.905905 4.128819 45 H 2.521362 4.196575 2.733535 9.136787 3.756064 46 H 5.583213 6.871278 2.968465 9.613170 6.584473 47 H 6.623727 7.853546 3.464622 10.531472 7.699702 48 H 6.029655 6.830778 4.169497 11.308941 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518805 1.506662 2.483360 17 C 7.216258 4.762565 4.810659 3.914175 4.677929 18 C 6.680770 4.355661 4.268651 3.669757 4.344334 19 C 10.414393 8.933235 8.936986 8.922579 9.254984 20 C 7.407982 5.334042 5.287201 4.936576 5.475526 21 C 8.397066 6.366937 6.524206 6.143357 6.765309 22 C 9.283938 7.446824 7.594081 7.342836 7.879655 23 C 9.285087 7.636638 7.628452 7.536991 7.918467 24 C 8.402438 6.804463 6.607903 6.600022 6.859509 25 C 7.418026 5.607333 5.350915 5.237109 5.548856 26 C 3.205109 2.506558 1.523983 2.531169 3.006518 27 C 3.592660 3.568736 2.536958 3.623769 3.675461 28 C 4.221044 4.698754 3.806972 4.768907 4.683881 29 C 4.521344 5.054382 4.348103 5.121335 5.137510 30 C 4.214369 4.367900 3.843128 4.414494 4.679954 31 C 3.558725 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181552 6.618659 7.568241 33 H 1.081515 2.856902 3.537612 4.810538 5.839977 34 H 4.348333 2.645108 1.931030 2.509853 3.072159 35 H 4.877061 2.762448 2.165317 1.092984 2.159909 36 H 8.138786 5.719142 5.868619 4.950110 5.679099 37 H 8.632434 6.514111 6.807165 6.304162 7.042580 38 H 10.122820 8.306499 8.554167 8.274272 8.860745 39 H 8.657381 7.268997 6.957111 7.080298 7.202196 40 H 6.864718 5.126915 4.639026 4.612793 4.771690 41 H 3.905891 3.820642 2.739645 3.875090 3.819100 42 H 5.344985 6.099399 5.431038 6.173129 6.106602 43 H 4.867589 5.044417 4.688193 5.085132 5.397148 44 H 2.736171 1.091211 2.188949 2.810632 4.234438 45 H 3.312052 1.091443 2.178593 2.765426 4.188948 46 H 6.001213 4.198179 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788069 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861023 6.236336 5.758851 10.319752 6.777578 27 C 4.886776 7.252652 6.585548 10.596699 7.417951 28 C 6.136827 8.537852 7.935593 11.944007 8.799311 29 C 6.574815 8.974326 8.560677 12.968174 9.573898 30 C 5.854474 8.179289 7.946963 12.750442 9.092525 31 C 4.506561 6.813921 6.585652 11.490638 7.752124 32 H 6.802502 8.040128 7.144443 9.017871 7.252903 33 H 5.688170 7.593797 7.199247 11.311189 8.077979 34 H 2.489648 4.245328 3.229470 7.127375 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734925 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776261 4.027366 2.685752 4.597608 2.150682 41 H 4.924990 7.180644 6.337444 9.864255 6.984473 42 H 7.639957 10.041071 9.638793 13.993274 10.647319 43 H 6.488255 8.719925 8.630993 13.624767 9.850625 44 H 3.343060 5.069804 4.941497 9.816856 6.063095 45 H 2.571582 3.923282 3.505732 8.053037 4.429415 46 H 2.756875 4.791219 4.174158 8.553989 5.068680 47 H 2.695100 4.494749 4.395884 9.426978 5.581272 48 H 3.437675 5.711753 5.399202 10.229389 6.521041 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038291 9.086714 9.048657 7.955554 6.740579 27 C 8.739243 9.657341 9.422902 8.216274 7.123870 28 C 10.121150 11.043234 10.791146 9.566182 8.494244 29 C 10.854864 11.876022 11.752674 10.586020 9.433950 30 C 10.305436 11.423973 11.461914 10.391411 9.153711 31 C 8.942462 10.082142 10.175737 9.154182 7.887192 32 H 8.052806 8.508247 8.217757 7.430251 6.913425 33 H 9.089794 10.064356 10.129073 9.234523 8.167975 34 H 5.155278 6.041793 5.873077 4.756902 3.574054 35 H 6.798176 8.069728 8.394617 7.545774 6.169705 36 H 2.924863 4.245391 5.261166 5.279942 4.283625 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327015 9.130449 8.762336 7.500630 6.509478 42 H 11.934169 12.945731 12.796269 11.610247 10.478400 43 H 11.013354 12.183945 12.307595 11.286229 10.016513 44 H 7.009642 8.170411 8.489832 7.732971 6.498128 45 H 5.364692 6.456046 6.741621 6.029189 4.846688 46 H 6.425480 7.411151 7.280452 6.125363 4.893961 47 H 6.780645 7.934300 8.075984 7.110787 5.798530 48 H 7.825728 8.926578 8.916005 7.805428 6.523593 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463815 6.245571 7.015997 7.070940 33 H 3.044609 3.538532 3.906561 3.883828 3.429596 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021672 4.065928 36 H 7.287387 8.326638 9.605390 10.008481 9.166967 37 H 8.326572 9.166312 10.530267 11.147884 10.474739 38 H 10.060628 10.676265 12.062388 12.863776 12.365114 39 H 8.192214 8.270714 9.572505 10.686776 10.632444 40 H 5.931129 6.198617 7.549465 8.541119 8.353961 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917403 4.969034 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347507 3.694314 4.800464 5.516767 5.290116 47 H 4.007646 4.731058 5.656812 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281183 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972131 4.165174 0.000000 34 H 4.434431 4.965697 4.924719 0.000000 35 H 2.796607 7.125242 4.720584 3.515375 0.000000 36 H 7.805698 8.861269 8.518291 5.286001 5.201889 37 H 9.093210 8.517757 9.254897 5.684289 6.805404 38 H 11.009681 9.276729 10.904656 7.065821 8.938826 39 H 9.467866 7.465678 9.520401 5.037452 8.088554 40 H 7.143721 6.519444 7.581044 2.783325 5.628340 41 H 3.371838 5.125051 4.127355 3.185702 4.516307 42 H 3.388287 7.774457 4.645841 6.937067 6.028439 43 H 2.134542 7.864245 3.942682 6.556791 4.534058 44 H 2.799573 5.165051 2.694560 3.631030 2.580169 45 H 4.099089 4.604305 3.798733 2.525953 3.094542 46 H 4.288568 7.319558 6.176969 2.624365 3.062927 47 H 4.442128 8.545725 6.759404 3.894342 2.514833 48 H 3.111809 7.776614 5.647060 3.725722 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294353 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866765 10.172356 7.450345 5.536700 42 H 11.070691 12.230970 13.937825 11.672003 9.566244 43 H 9.655708 11.096947 13.091864 11.581522 9.261074 44 H 5.955855 7.009072 8.973003 8.261399 6.070450 45 H 4.829033 5.474459 7.277485 6.600981 4.538258 46 H 5.804406 6.861104 8.438374 6.353503 4.009323 47 H 5.388507 6.968948 8.867605 7.527555 5.133045 48 H 6.710701 8.105497 9.918291 8.070954 5.680758 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522801 6.479791 6.126911 4.755449 4.377548 47 H 4.896044 6.910789 6.020250 4.915511 4.848512 48 H 3.518272 5.183748 4.622193 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935811770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000012 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1361 734. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 -0.000002986 -0.000001215 2 9 -0.000000947 -0.000001327 -0.000000279 3 9 0.000001027 0.000002903 0.000000918 4 8 0.000000438 0.000000943 0.000000152 5 7 -0.000002033 0.000000859 0.000000987 6 7 -0.000002065 0.000001254 0.000000981 7 7 -0.000002963 0.000002189 0.000001788 8 7 0.000000546 -0.000000819 -0.000000531 9 7 0.000001242 0.000001315 0.000000119 10 6 -0.000002661 0.000002324 0.000001687 11 6 -0.000002462 0.000001090 0.000001164 12 6 -0.000001375 -0.000000185 0.000000328 13 6 -0.000000119 -0.000000118 -0.000000025 14 6 0.000000517 -0.000001053 -0.000000619 15 6 0.000001854 -0.000000845 -0.000000881 16 6 0.000000628 -0.000001608 -0.000000701 17 6 0.000000147 -0.000002737 -0.000001171 18 6 0.000000516 -0.000001467 -0.000000788 19 6 0.000001341 0.000000601 0.000000180 20 6 0.000000622 -0.000000947 -0.000000538 21 6 0.000000172 -0.000001480 -0.000000734 22 6 0.000000209 -0.000000847 -0.000000460 23 6 0.000000944 0.000000227 -0.000000294 24 6 0.000001433 0.000000758 -0.000000162 25 6 0.000001116 0.000000248 -0.000000258 26 6 -0.000000007 0.000000425 0.000000203 27 6 0.000000499 0.000001467 0.000000478 28 6 0.000000574 0.000001845 0.000000586 29 6 0.000000088 0.000001186 0.000000479 30 6 -0.000000458 0.000000106 0.000000223 31 6 -0.000000532 -0.000000198 0.000000009 32 1 -0.000002817 0.000002930 0.000002003 33 1 -0.000002613 0.000000826 0.000001081 34 1 0.000000476 0.000000514 0.000000161 35 1 0.000000131 -0.000001727 -0.000000767 36 1 -0.000000009 -0.000003317 -0.000001406 37 1 -0.000000276 -0.000002345 -0.000000869 38 1 0.000000039 -0.000001331 -0.000000514 39 1 0.000001863 0.000001603 0.000000149 40 1 0.000001557 0.000000585 -0.000000191 41 1 0.000000875 0.000002016 0.000000592 42 1 0.000000134 0.000001528 0.000000584 43 1 -0.000000786 -0.000000446 0.000000043 44 1 -0.000001891 -0.000000895 0.000000140 45 1 -0.000001474 -0.000000610 0.000000208 46 1 0.000002289 -0.000000207 -0.000000712 47 1 0.000002290 -0.000001640 -0.000001320 48 1 0.000001950 -0.000000605 -0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001258 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 0.000000081 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -3.05D-11 DEPred=-4.11D-12 R= 7.42D+00 Trust test= 7.42D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.72991748D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481055D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-8.145518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963105 7.947247 6.664767 2 9 0 -2.011652 10.803119 2.889813 3 9 0 2.350209 9.529753 -0.057561 4 8 0 1.107014 8.410633 4.441980 5 7 0 1.134276 11.170494 5.057578 6 7 0 2.182664 10.901139 5.861166 7 7 0 2.702119 12.555153 4.412910 8 7 0 -0.483044 7.355960 6.490642 9 7 0 3.712694 4.225316 12.039555 10 6 0 3.095599 11.755604 5.439638 11 6 0 1.462592 12.152674 4.199102 12 6 0 -0.086709 10.392863 5.137882 13 6 0 -0.045012 9.172770 4.182601 14 6 0 -1.330246 8.307891 4.366041 15 6 0 -1.303564 7.079322 3.446870 16 6 0 -1.463230 7.860753 5.798666 17 6 0 -2.194750 7.255781 8.035708 18 6 0 -0.876012 7.013117 7.769622 19 6 0 2.938104 4.698560 11.320641 20 6 0 0.107477 6.424508 8.696820 21 6 0 -0.143030 6.372085 10.074288 22 6 0 0.779573 5.803965 10.938435 23 6 0 1.975791 5.285973 10.427762 24 6 0 2.242466 5.340458 9.055435 25 6 0 1.310232 5.907666 8.199336 26 6 0 0.060972 9.664508 2.744031 27 6 0 1.175166 9.353295 1.965682 28 6 0 1.265657 9.842699 0.671706 29 6 0 0.286410 10.641234 0.103413 30 6 0 -0.830061 10.957757 0.870931 31 6 0 -0.920380 10.467554 2.162866 32 1 0 4.075960 11.808288 5.891418 33 1 0 0.775115 12.536828 3.457835 34 1 0 0.974029 7.975457 5.303700 35 1 0 -2.195519 8.928172 4.118716 36 1 0 -2.751281 7.051201 8.938235 37 1 0 -1.057162 6.792601 10.479295 38 1 0 0.584347 5.766513 12.004066 39 1 0 3.171507 4.937765 8.668033 40 1 0 1.505909 5.947365 7.134079 41 1 0 1.965525 8.736512 2.373437 42 1 0 0.399743 11.002930 -0.911403 43 1 0 -1.629370 11.578574 0.483807 44 1 0 -0.934924 11.038155 4.903638 45 1 0 -0.171328 10.052796 6.171536 46 1 0 -0.415608 6.478924 3.655443 47 1 0 -2.191408 6.465103 3.611098 48 1 0 -1.283116 7.385975 2.398703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828204 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660620 4.226025 4.800399 0.000000 5 N 5.455356 3.838103 5.507738 2.827815 0.000000 6 N 5.987503 5.141092 6.077837 3.061656 1.348118 7 N 7.641886 5.254434 5.409437 4.440975 2.188837 8 N 2.555512 5.213974 7.458664 2.799578 4.384069 9 N 9.343843 12.639360 13.279068 9.057019 10.179967 10 C 7.260332 5.787301 5.977393 4.017292 2.082093 11 C 6.584217 3.950431 5.078066 3.766736 1.345158 12 C 4.072600 2.987897 5.803116 2.416297 1.449815 13 C 4.022229 2.863043 4.882980 1.405451 2.479356 14 C 2.842611 2.978208 5.882768 2.440606 3.840129 15 C 3.723202 3.831236 5.624563 2.928057 5.027438 16 C 1.734139 4.173692 7.184934 2.957891 4.272076 17 C 1.716966 6.252789 9.556600 5.014998 5.939415 18 C 2.539540 6.282224 8.832144 4.118088 5.355392 19 C 8.188736 11.525823 12.375360 8.027974 9.185079 20 C 3.984526 7.575241 9.555709 4.800774 6.068177 21 C 4.696678 8.645374 10.901444 6.118920 7.058584 22 C 6.071699 9.877388 11.715815 7.007557 7.969311 23 C 6.755383 10.156735 11.317767 6.807926 8.010905 24 C 6.293538 9.271089 10.030380 5.656784 7.155436 25 C 4.977570 7.949302 9.076200 4.519277 6.131798 26 C 5.240821 2.369273 3.620454 2.355724 2.961837 27 C 6.417450 3.621024 2.346354 2.650529 3.586601 28 C 7.575747 4.072242 1.343883 4.036204 4.584340 29 C 7.801813 3.615427 2.349590 4.946931 5.053983 30 C 6.868885 2.344345 3.607688 4.795048 4.629459 31 C 5.549035 1.353487 4.062822 3.679077 3.618715 32 H 8.065615 6.861415 6.600022 4.739153 3.123391 33 H 6.732233 3.330836 4.886864 4.254902 2.134255 34 H 4.165852 4.768314 5.749159 0.974487 3.208507 35 H 2.834393 2.249319 6.202164 3.358432 4.122742 36 H 2.452840 7.155931 10.634509 6.078717 6.864811 37 H 4.417742 8.636871 11.407345 6.614443 7.305023 38 H 6.771125 10.732019 12.757864 8.028057 8.818113 39 H 7.120640 9.729097 9.894285 5.846577 7.485492 40 H 4.918523 7.346113 8.078740 3.670722 5.633031 41 H 6.582542 4.511701 2.585916 2.263208 3.717507 42 H 8.834269 4.505995 2.589134 5.989904 6.016341 43 H 7.291753 2.556625 4.508636 5.761144 5.359445 44 H 4.094974 2.295665 6.138475 3.359540 2.079134 45 H 3.531379 3.836598 6.740429 2.705961 2.048109 46 H 4.207344 4.672494 5.544700 2.582346 5.136044 47 H 3.480971 4.401244 6.593742 3.918550 5.940807 48 H 4.619166 3.528289 4.881605 3.307208 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480015 6.441571 0.000000 9 N 9.223888 11.339011 7.628603 0.000000 10 C 1.319563 1.359513 5.767856 10.032196 0.000000 11 C 2.201658 1.320655 5.660841 11.374474 2.088853 12 C 2.435475 3.602588 3.348107 10.005358 3.474940 13 C 3.281369 4.363518 2.969802 10.016456 4.256127 14 C 4.615287 5.856739 2.477470 10.048955 5.712044 15 C 5.708669 6.852989 3.164543 10.350963 6.722454 16 C 4.747673 6.427117 1.301696 8.885679 6.006804 17 C 6.097461 8.073867 2.308073 7.753219 7.414566 18 C 5.302304 7.401669 1.381215 6.860057 6.610122 19 C 8.297503 10.464153 6.488060 1.157923 9.187648 20 C 5.691007 7.916366 2.466483 5.385900 6.925221 21 C 6.608448 8.853044 3.731774 4.830890 7.807110 22 C 7.329973 9.584216 4.877063 3.508247 8.427500 23 C 7.240628 9.462926 5.082482 2.596094 8.245694 24 C 6.413121 8.591633 4.250743 3.508572 7.413227 25 C 5.582378 7.775824 2.869325 4.832123 6.708341 26 C 3.968295 4.256365 4.434236 11.372188 4.565955 27 C 4.311110 4.309571 5.216730 11.585255 4.639776 28 C 5.375099 4.839157 6.565199 12.913983 5.453538 29 C 6.067540 5.298160 7.223696 13.977657 6.132590 30 C 5.829421 5.251055 6.683899 13.809436 6.076220 31 C 4.847092 4.747975 5.348170 12.569005 5.340824 32 H 2.099620 2.152030 6.400532 9.768982 1.080735 33 H 3.229964 2.150778 6.133700 12.302704 3.150000 34 H 3.214216 4.975281 1.978805 8.181417 4.336941 35 H 5.108543 6.101507 3.321213 10.943652 6.142893 36 H 6.973822 8.972827 3.350893 7.706282 8.279952 37 H 6.978802 9.172798 4.068948 5.637100 8.202132 38 H 8.164204 10.401742 5.836395 3.487564 9.234030 39 H 6.664694 8.737906 4.893305 3.488213 7.543953 40 H 5.159282 7.245588 2.520730 5.647925 6.255709 41 H 4.110598 4.391360 4.985258 10.809132 4.448997 42 H 7.004060 6.004885 8.298794 14.987963 6.940453 43 H 6.626199 5.929027 7.431460 14.701815 6.849594 44 H 3.264198 3.971168 4.035014 10.905799 4.128819 45 H 2.521367 4.196576 2.733482 9.136673 3.756067 46 H 5.583208 6.871283 2.968517 9.613270 6.584473 47 H 6.623725 7.853548 3.464666 10.531570 7.699702 48 H 6.029648 6.830778 4.169531 11.309019 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435036 2.956861 2.518809 1.506662 2.483359 17 C 7.216319 4.762617 4.810682 3.914174 4.677904 18 C 6.680773 4.355656 4.268652 3.669760 4.344349 19 C 10.414282 8.933146 8.936954 8.922587 9.255055 20 C 7.407947 5.334003 5.287189 4.936580 5.475563 21 C 8.397085 6.366940 6.524218 6.143363 6.765330 22 C 9.283923 7.446801 7.594082 7.342843 7.879691 23 C 9.284996 7.636561 7.628425 7.536998 7.918530 24 C 8.402290 6.804343 6.607851 6.600027 6.859591 25 C 7.417897 5.607221 5.350864 5.237113 5.548931 26 C 3.205112 2.506558 1.523983 2.531169 3.006515 27 C 3.592673 3.568737 2.536957 3.623766 3.675456 28 C 4.221053 4.698755 3.806972 4.768905 4.683875 29 C 4.521341 5.054382 4.348103 5.121334 5.137503 30 C 4.214357 4.367899 3.843128 4.414495 4.679949 31 C 3.558714 3.090519 2.553833 3.112252 3.643571 32 H 3.132447 4.460835 5.181546 6.618657 7.568237 33 H 1.081515 2.856901 3.537624 4.810540 5.839984 34 H 4.348330 2.645092 1.931027 2.509861 3.072183 35 H 4.877053 2.762444 2.165315 1.092984 2.159909 36 H 8.138866 5.719207 5.868646 4.950108 5.679064 37 H 8.632518 6.514166 6.807203 6.304170 7.042579 38 H 10.122837 8.306498 8.554180 8.274279 8.860772 39 H 8.657173 7.268839 6.957036 7.080301 7.202296 40 H 6.864534 5.126762 4.638945 4.612797 4.771789 41 H 3.905913 3.820644 2.739645 3.875087 3.819095 42 H 5.344981 6.099399 5.431038 6.173128 6.106595 43 H 4.867570 5.044416 4.688194 5.085133 5.397144 44 H 2.736166 1.091211 2.188950 2.810628 4.234434 45 H 3.312050 1.091443 2.178593 2.765429 4.188952 46 H 6.001219 4.198180 2.769845 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239796 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595722 2.535416 1.474247 4.227977 0.000000 21 C 4.715931 3.024282 2.501933 3.721219 1.401043 22 C 5.973087 4.402294 3.774173 2.455048 2.421079 23 C 6.315449 5.195717 4.263978 1.438171 2.789806 24 C 5.539912 4.939352 3.765104 2.455015 2.421147 25 C 4.155702 3.758868 2.487235 3.722157 1.400441 26 C 3.861026 6.236353 5.758853 10.319728 6.777570 27 C 4.886776 7.252662 6.585551 10.596686 7.417949 28 C 6.136827 8.537861 7.935596 11.943997 8.799310 29 C 6.574817 8.974338 8.560679 12.968155 9.573893 30 C 5.854477 8.179305 7.946964 12.750413 9.092516 31 C 4.506565 6.813940 6.585653 11.490606 7.752113 32 H 6.802519 8.040218 7.144462 9.017728 7.252877 33 H 5.688177 7.593845 7.199244 11.311087 8.077943 34 H 2.489655 4.245346 3.229477 7.127357 3.830093 35 H 2.120816 4.259075 4.328701 9.803644 5.703609 36 H 3.488745 1.079877 2.209919 6.601506 2.936583 37 H 4.818104 2.734915 2.724659 4.588576 2.160809 38 H 6.861881 5.068448 4.649428 2.673531 3.405619 39 H 6.185298 5.879604 4.636446 2.673579 3.405806 40 H 3.776264 4.027377 2.685756 4.597608 2.150683 41 H 4.924988 7.180652 6.337448 9.864250 6.984474 42 H 7.639959 10.041082 9.638795 13.993258 10.647315 43 H 6.488260 8.719943 8.630994 13.624734 9.850615 44 H 3.343062 5.069850 4.941485 9.816758 6.063049 45 H 2.571594 3.923349 3.505726 8.052931 4.429364 46 H 2.756876 4.791197 4.174183 8.554084 5.068734 47 H 2.695095 4.494703 4.395897 9.427069 5.581316 48 H 3.437674 5.711729 5.399216 10.229462 6.521077 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038304 9.086718 9.048637 7.955511 6.740539 27 C 8.739264 9.657356 9.422892 8.216240 7.123836 28 C 10.121171 11.043249 10.791138 9.566151 8.494214 29 C 10.854879 11.876029 11.752659 10.585985 9.433919 30 C 10.305443 11.423971 11.461891 10.391370 9.153675 31 C 8.942468 10.082138 10.175711 9.154137 7.887152 32 H 8.052861 8.508257 8.217646 7.430043 6.913253 33 H 9.089802 10.064335 10.128988 9.234392 8.167862 34 H 5.155301 6.041806 5.873062 4.756855 3.574003 35 H 6.798171 8.069721 8.394611 7.545768 6.169700 36 H 2.924857 4.245389 5.261172 5.279952 4.283635 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327042 9.130471 8.762333 7.500599 6.509445 42 H 11.934184 12.945739 12.796257 11.610215 10.478371 43 H 11.013358 12.183938 12.307569 11.286187 10.016478 44 H 7.009631 8.170374 8.489747 7.732851 6.498020 45 H 5.364691 6.456013 6.741526 6.029048 4.846555 46 H 6.425518 7.411207 7.280537 6.125470 4.894060 47 H 6.780659 7.934336 8.076064 7.110899 5.798633 48 H 7.825751 8.926615 8.916068 7.805508 6.523664 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533712 5.463789 6.245537 7.015961 7.070907 33 H 3.044625 3.538566 3.906595 3.883846 3.429596 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742936 4.022164 4.969705 5.021674 4.065931 36 H 7.287407 8.326651 9.605402 10.008495 9.166987 37 H 8.326607 9.166354 10.530308 11.147918 10.474767 38 H 10.060643 10.676293 12.062415 12.863794 12.365122 39 H 8.192150 8.270658 9.572454 10.686723 10.632386 40 H 5.931064 6.198554 7.549411 8.541068 8.353909 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990341 4.917409 4.969040 4.034871 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347498 3.694301 4.800449 5.516753 5.290105 47 H 4.007644 4.731054 5.656808 5.990284 5.435597 48 H 2.667871 3.178208 3.938813 4.281177 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376761 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434430 4.965680 4.924723 0.000000 35 H 2.796609 7.125236 4.720575 3.515379 0.000000 36 H 7.805721 8.861387 8.518354 5.286022 5.201890 37 H 9.093238 8.517903 9.254960 5.684335 6.805401 38 H 11.009687 9.276792 10.904661 7.065847 8.938819 39 H 9.467803 7.465367 9.520221 5.037382 8.088547 40 H 7.143664 6.519186 7.580887 2.783224 5.628338 41 H 3.371838 5.125030 4.127396 3.185704 4.516306 42 H 3.388287 7.774416 4.645858 6.937068 6.028441 43 H 2.134543 7.864211 3.942670 6.556791 4.534062 44 H 2.799576 5.165053 2.694550 3.631015 2.580161 45 H 4.099090 4.604310 3.798729 2.525930 3.094544 46 H 4.288560 7.319555 6.176979 2.624396 3.062927 47 H 4.442128 8.545723 6.759408 3.894363 2.514836 48 H 3.111804 7.776606 5.647067 3.725749 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304729 0.000000 38 H 4.709157 2.464211 0.000000 39 H 6.294366 4.960114 4.302248 0.000000 40 H 4.753640 4.298166 4.959714 2.479219 0.000000 41 H 8.257427 8.866813 10.172393 7.450289 5.536633 42 H 11.070704 12.231004 13.937844 11.671953 9.566197 43 H 9.655731 11.096970 13.091866 11.581464 9.261026 44 H 5.955916 7.009110 8.972986 8.261247 6.070311 45 H 4.829115 5.474519 7.277477 6.600802 4.538081 46 H 5.804374 6.861118 8.438421 6.353631 4.009450 47 H 5.388446 6.968924 8.867624 7.527696 5.133186 48 H 6.710668 8.105499 9.918320 8.071053 5.680849 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484650 5.966345 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522788 6.479777 6.126901 4.755446 4.377552 47 H 4.896039 6.910786 6.020251 4.915508 4.848516 48 H 3.518275 5.183742 4.622186 4.442337 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359048 0.0722509 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8945402444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000051 -0.000039 0.000042 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1218 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 5.43D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000002987 -0.000001306 2 9 -0.000001015 -0.000001333 -0.000000257 3 9 0.000001054 0.000002918 0.000000894 4 8 0.000000508 0.000000636 0.000000443 5 7 -0.000001785 0.000000557 0.000000818 6 7 -0.000002191 0.000001679 0.000001363 7 7 -0.000002825 0.000002168 0.000001697 8 7 0.000000749 -0.000000973 -0.000000491 9 7 0.000001309 0.000001163 0.000000161 10 6 -0.000002600 0.000002092 0.000001621 11 6 -0.000002717 0.000001331 0.000001321 12 6 -0.000001360 -0.000000410 0.000000242 13 6 -0.000000173 0.000000261 0.000000143 14 6 0.000000592 -0.000001187 -0.000000645 15 6 0.000001838 -0.000000849 -0.000000797 16 6 0.000000083 -0.000001518 -0.000000809 17 6 0.000000040 -0.000002518 -0.000000991 18 6 0.000000379 -0.000001540 -0.000000999 19 6 0.000000946 0.000000964 -0.000000175 20 6 0.000000596 -0.000000935 -0.000000421 21 6 0.000000169 -0.000001354 -0.000000554 22 6 0.000000540 -0.000001000 -0.000000465 23 6 0.000000950 0.000000160 -0.000000110 24 6 0.000001339 0.000000722 -0.000000054 25 6 0.000001400 -0.000000011 -0.000000343 26 6 -0.000000091 0.000000422 0.000000081 27 6 0.000000603 0.000001464 0.000000394 28 6 0.000000493 0.000001866 0.000000665 29 6 0.000000009 0.000001252 0.000000448 30 6 -0.000000333 0.000000090 0.000000099 31 6 -0.000000476 -0.000000315 0.000000021 32 1 -0.000002805 0.000002975 0.000002028 33 1 -0.000002588 0.000000862 0.000000992 34 1 0.000000548 0.000000653 -0.000000063 35 1 0.000000097 -0.000001812 -0.000000762 36 1 0.000000145 -0.000003353 -0.000001325 37 1 -0.000000294 -0.000002228 -0.000000881 38 1 0.000000034 -0.000001313 -0.000000565 39 1 0.000001840 0.000001563 0.000000126 40 1 0.000001494 0.000000592 -0.000000205 41 1 0.000000848 0.000002061 0.000000631 42 1 0.000000129 0.000001498 0.000000614 43 1 -0.000000842 -0.000000468 0.000000059 44 1 -0.000001849 -0.000000911 0.000000135 45 1 -0.000001541 -0.000000514 0.000000154 46 1 0.000002256 -0.000000192 -0.000000753 47 1 0.000002315 -0.000001605 -0.000001336 48 1 0.000001988 -0.000000625 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003353 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000076 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -4.55D-13 DEPred=-8.15D-11 R= 5.58D-03 Trust test= 5.58D-03 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.28058453D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57038 0.42962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95441 -0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90423 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 0.00000 -0.00000 1.91254 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 -0.00000 0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 -0.00000 0.00000 0.00000 1.93810 A28 1.92738 -0.00000 -0.00000 0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 -0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15808 -0.00000 -0.00000 0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 -0.00000 0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 -0.00000 0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 -0.00000 0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 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-0.01135 -0.00000 -0.00000 -0.00000 -0.00000 -0.01135 D80 3.11190 -0.00000 -0.00000 0.00000 -0.00000 3.11190 D81 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13251 D82 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D84 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11651 -0.00000 0.00000 -0.00000 0.00000 -3.11651 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D91 0.00630 0.00000 0.00000 -0.00000 0.00000 0.00630 D92 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D93 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14111 D94 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D95 -0.00431 -0.00000 -0.00000 -0.00000 -0.00000 -0.00431 D96 3.14079 0.00000 -0.00000 -0.00000 -0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.027232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963086 7.947296 6.664785 2 9 0 -2.011665 10.803094 2.889792 3 9 0 2.350227 9.529763 -0.057552 4 8 0 1.107021 8.410655 4.441991 5 7 0 1.134255 11.170515 5.057578 6 7 0 2.182632 10.901179 5.861186 7 7 0 2.702098 12.555178 4.412918 8 7 0 -0.483039 7.355955 6.490642 9 7 0 3.712676 4.225243 12.039532 10 6 0 3.095568 11.755644 5.439661 11 6 0 1.462577 12.152688 4.199095 12 6 0 -0.086726 10.392877 5.137873 13 6 0 -0.045011 9.172778 4.182601 14 6 0 -1.330238 8.307887 4.366041 15 6 0 -1.303537 7.079310 3.446881 16 6 0 -1.463222 7.860760 5.798669 17 6 0 -2.194732 7.255829 8.035726 18 6 0 -0.876002 7.013133 7.769629 19 6 0 2.938092 4.698504 11.320624 20 6 0 0.107483 6.424509 8.696822 21 6 0 -0.143005 6.372115 10.074294 22 6 0 0.779592 5.803977 10.938435 23 6 0 1.975785 5.285938 10.427751 24 6 0 2.242442 5.340394 9.055420 25 6 0 1.310213 5.907620 8.199326 26 6 0 0.060973 9.664508 2.744027 27 6 0 1.175176 9.353303 1.965687 28 6 0 1.265666 9.842699 0.671708 29 6 0 0.286412 10.641219 0.103405 30 6 0 -0.830066 10.957733 0.870915 31 6 0 -0.920386 10.467538 2.162853 32 1 0 4.075921 11.808340 5.891456 33 1 0 0.775110 12.536829 3.457813 34 1 0 0.974035 7.975475 5.303708 35 1 0 -2.195516 8.928156 4.118707 36 1 0 -2.751256 7.051270 8.938262 37 1 0 -1.057117 6.792668 10.479309 38 1 0 0.584381 5.766546 12.004070 39 1 0 3.171463 4.937665 8.668009 40 1 0 1.505874 5.947297 7.134066 41 1 0 1.965540 8.736533 2.373449 42 1 0 0.399746 11.002909 -0.911414 43 1 0 -1.629381 11.578537 0.483783 44 1 0 -0.934943 11.038162 4.903616 45 1 0 -0.171354 10.052818 6.171529 46 1 0 -0.415577 6.478923 3.655465 47 1 0 -2.191377 6.465085 3.611107 48 1 0 -1.283084 7.385955 2.398711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828184 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660610 4.226025 4.800401 0.000000 5 N 5.455315 3.838113 5.507741 2.827811 0.000000 6 N 5.987454 5.141102 6.077856 3.061660 1.348118 7 N 7.641845 5.254452 5.409441 4.440966 2.188837 8 N 2.555512 5.213980 7.458665 2.799581 4.384083 9 N 9.343842 12.639381 13.279068 9.057028 10.180017 10 C 7.260285 5.787315 5.977411 4.017290 2.082093 11 C 6.584181 3.950447 5.078061 3.766726 1.345158 12 C 4.072564 2.987899 5.803115 2.416296 1.449815 13 C 4.022214 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978207 5.882770 2.440606 3.840129 15 C 3.723226 3.831235 5.624567 2.928056 5.027438 16 C 1.734138 4.173690 7.184935 2.957890 4.272070 17 C 1.716966 6.252779 9.556598 5.014990 5.939384 18 C 2.539539 6.282225 8.832142 4.118085 5.355388 19 C 8.188735 11.525842 12.375360 8.027981 9.185124 20 C 3.984525 7.575248 9.555708 4.800775 6.068190 21 C 4.696680 8.645377 10.901433 6.118909 7.058575 22 C 6.071700 9.877396 11.715806 7.007551 7.969316 23 C 6.755382 10.156752 11.317767 6.807932 8.010942 24 C 6.293536 9.271111 10.030389 5.656803 7.155497 25 C 4.977568 7.949320 9.076210 4.519297 6.131852 26 C 5.240811 2.369273 3.620454 2.355725 2.961842 27 C 6.417445 3.621024 2.346354 2.650530 3.586604 28 C 7.575743 4.072242 1.343883 4.036205 4.584345 29 C 7.801806 3.615427 2.349590 4.946932 5.053991 30 C 6.868875 2.344345 3.607688 4.795048 4.629468 31 C 5.549022 1.353487 4.062822 3.679078 3.618724 32 H 8.065564 6.861429 6.600048 4.739154 3.123391 33 H 6.732206 3.330855 4.886843 4.254889 2.134255 34 H 4.165842 4.768314 5.749159 0.974487 3.208509 35 H 2.834390 2.249317 6.202165 3.358433 4.122746 36 H 2.452841 7.155919 10.634506 6.078708 6.864772 37 H 4.417745 8.636866 11.407327 6.614423 7.304986 38 H 6.771127 10.732024 12.757850 8.028045 8.818106 39 H 7.120638 9.729125 9.894302 5.846608 7.485577 40 H 4.918518 7.346135 8.078760 3.670761 5.633108 41 H 6.582539 4.511700 2.585917 2.263209 3.717506 42 H 8.834263 4.505995 2.589134 5.989905 6.016349 43 H 7.291740 2.556625 4.508636 5.761144 5.359456 44 H 4.094941 2.295664 6.138469 3.359540 2.079135 45 H 3.531330 3.836595 6.740431 2.705965 2.048109 46 H 4.207366 4.672495 5.544708 2.582347 5.136043 47 H 3.481010 4.401240 6.593745 3.918551 5.940806 48 H 4.619188 3.528290 4.881607 3.307204 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480025 6.441580 0.000000 9 N 9.223943 11.339062 7.628602 0.000000 10 C 1.319563 1.359513 5.767864 10.032251 0.000000 11 C 2.201658 1.320655 5.660853 11.374523 2.088853 12 C 2.435474 3.602588 3.348126 10.005402 3.474940 13 C 3.281373 4.363517 2.969810 10.016471 4.256129 14 C 4.615287 5.856740 2.477468 10.048952 5.712044 15 C 5.708671 6.852989 3.164527 10.350930 6.722455 16 C 4.747663 6.427111 1.301697 8.885679 6.006794 17 C 6.097418 8.073833 2.308073 7.753218 7.414523 18 C 5.302291 7.401660 1.381215 6.860056 6.610108 19 C 8.297551 10.464197 6.488059 1.157923 9.187695 20 C 5.691014 7.916373 2.466482 5.385899 6.925225 21 C 6.608425 8.853025 3.731773 4.830890 7.807084 22 C 7.329969 9.584212 4.877063 3.508247 8.427491 23 C 7.240666 9.462960 5.082482 2.596094 8.245729 24 C 6.413193 8.591695 4.250744 3.508572 7.413297 25 C 5.582440 7.775876 2.869326 4.832122 6.708399 26 C 3.968308 4.256372 4.434240 11.372200 4.565967 27 C 4.311125 4.309574 5.216732 11.585261 4.639790 28 C 5.375117 4.839165 6.565201 12.913989 5.453556 29 C 6.067559 5.298177 7.223698 13.977667 6.132613 30 C 5.829438 5.251075 6.683903 13.809451 6.076241 31 C 4.847105 4.747991 5.348175 12.569022 5.340841 32 H 2.099620 2.152030 6.400537 9.769041 1.080735 33 H 3.229964 2.150778 6.133714 12.302750 3.150000 34 H 3.214223 4.975277 1.978808 8.181426 4.336942 35 H 5.108545 6.101514 3.321215 10.943656 6.142897 36 H 6.973768 8.972782 3.350893 7.706279 8.279897 37 H 6.978746 9.172749 4.068946 5.637100 8.202071 38 H 8.164183 10.401723 5.836394 3.487564 9.234003 39 H 6.664799 8.737998 4.893306 3.488212 7.544059 40 H 5.159376 7.245666 2.520731 5.647924 6.255799 41 H 4.110611 4.391354 4.985259 10.809134 4.449005 42 H 7.004080 6.004903 8.298796 14.987971 6.940477 43 H 6.626215 5.929050 7.431464 14.701832 6.849616 44 H 3.264196 3.971169 4.035037 10.905849 4.128819 45 H 2.521364 4.196575 2.733505 9.136727 3.756066 46 H 5.583211 6.871281 2.968495 9.613227 6.584473 47 H 6.623725 7.853549 3.464648 10.531528 7.699702 48 H 6.029653 6.830780 4.169517 11.308985 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435033 2.956858 2.518808 1.506662 2.483359 17 C 7.216292 4.762595 4.810672 3.914175 4.677915 18 C 6.680770 4.355659 4.268651 3.669759 4.344343 19 C 10.414325 8.933186 8.936969 8.922584 9.255025 20 C 7.407959 5.334020 5.287195 4.936579 5.475548 21 C 8.397075 6.366942 6.524214 6.143361 6.765321 22 C 9.283927 7.446814 7.594083 7.342841 7.879676 23 C 9.285031 7.636596 7.628437 7.536995 7.918503 24 C 8.402347 6.804395 6.607873 6.600025 6.859556 25 C 7.417946 5.607269 5.350885 5.237112 5.548900 26 C 3.205114 2.506558 1.523983 2.531169 3.006516 27 C 3.592669 3.568736 2.536958 3.623768 3.675459 28 C 4.221052 4.698754 3.806972 4.768906 4.683878 29 C 4.521348 5.054382 4.348103 5.121334 5.137506 30 C 4.214370 4.367900 3.843128 4.414495 4.679951 31 C 3.558725 3.090519 2.553833 3.112251 3.643572 32 H 3.132448 4.460836 5.181550 6.618657 7.568239 33 H 1.081515 2.856902 3.537619 4.810542 5.839983 34 H 4.348327 2.645098 1.931028 2.509858 3.072174 35 H 4.877060 2.762445 2.165316 1.092984 2.159909 36 H 8.138830 5.719180 5.868635 4.950109 5.679079 37 H 8.632482 6.514146 6.807188 6.304167 7.042580 38 H 10.122829 8.306503 8.554176 8.274277 8.860760 39 H 8.657254 7.268907 6.957067 7.080300 7.202254 40 H 6.864604 5.126825 4.638978 4.612795 4.771748 41 H 3.905902 3.820643 2.739645 3.875089 3.819098 42 H 5.344989 6.099399 5.431038 6.173129 6.106598 43 H 4.867587 5.044416 4.688194 5.085132 5.397144 44 H 2.736168 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765426 4.188949 46 H 6.001217 4.198180 2.769846 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169656 1.092018 48 H 5.788072 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722157 1.400442 26 C 3.861025 6.236346 5.758852 10.319739 6.777574 27 C 4.886777 7.252658 6.585550 10.596692 7.417950 28 C 6.136827 8.537858 7.935595 11.944001 8.799310 29 C 6.574816 8.974334 8.560678 12.968164 9.573895 30 C 5.854476 8.179298 7.946964 12.750426 9.092520 31 C 4.506564 6.813932 6.585653 11.490621 7.752118 32 H 6.802508 8.040170 7.144444 9.017776 7.252876 33 H 5.688177 7.593826 7.199246 11.311128 8.077957 34 H 2.489652 4.245338 3.229474 7.127365 3.830095 35 H 2.120816 4.259075 4.328702 9.803647 5.703611 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734919 2.724660 4.588576 2.160809 38 H 6.861881 5.068450 4.649429 2.673530 3.405619 39 H 6.185298 5.879602 4.636446 2.673579 3.405806 40 H 3.776262 4.027373 2.685755 4.597608 2.150683 41 H 4.924989 7.180649 6.337446 9.864252 6.984473 42 H 7.639959 10.041078 9.638794 13.993265 10.647317 43 H 6.488258 8.719935 8.630994 13.624749 9.850620 44 H 3.343065 5.069835 4.941494 9.816805 6.063073 45 H 2.571588 3.923319 3.505729 8.052981 4.429388 46 H 2.756875 4.791207 4.174173 8.554043 5.068711 47 H 2.695097 4.494724 4.395893 9.427031 5.581299 48 H 3.437675 5.711740 5.399210 10.229430 6.521062 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038300 9.086717 9.048646 7.955529 6.740555 27 C 8.739256 9.657351 9.422896 8.216254 7.123849 28 C 10.121163 11.043244 10.791141 9.566163 8.494225 29 C 10.854874 11.876027 11.752666 10.585999 9.433932 30 C 10.305442 11.423973 11.461901 10.391387 9.153690 31 C 8.942467 10.082141 10.175723 9.154156 7.887169 32 H 8.052826 8.508241 8.217681 7.430118 6.913313 33 H 9.089799 10.064344 10.129022 9.234444 8.167906 34 H 5.155291 6.041801 5.873068 4.756875 3.574023 35 H 6.798174 8.069725 8.394614 7.545770 6.169702 36 H 2.924859 4.245389 5.261169 5.279948 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327031 9.130462 8.762334 7.500611 6.509458 42 H 11.934178 12.945737 12.796262 11.610228 10.478383 43 H 11.013358 12.183943 12.307581 11.286205 10.016493 44 H 7.009642 8.170396 8.489788 7.732905 6.498068 45 H 5.364695 6.456031 6.741571 6.029111 4.846614 46 H 6.425502 7.411183 7.280501 6.125425 4.894018 47 H 6.780653 7.934321 8.076030 7.110853 5.798591 48 H 7.825741 8.926599 8.916041 7.805474 6.523634 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463808 6.245562 7.015988 7.070931 33 H 3.044620 3.538549 3.906579 3.883841 3.429602 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742937 4.022165 4.969706 5.021674 4.065930 36 H 7.287399 8.326646 9.605397 10.008490 9.166979 37 H 8.326594 9.166338 10.530292 11.147906 10.474757 38 H 10.060639 10.676282 12.062405 12.863789 12.365121 39 H 8.192176 8.270681 9.572474 10.686744 10.632410 40 H 5.931090 6.198579 7.549432 8.541088 8.353929 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990336 4.917403 4.969034 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347502 3.694308 4.800456 5.516759 5.290110 47 H 4.007645 4.731056 5.656810 5.990285 5.435596 48 H 2.667871 3.178208 3.938814 4.281179 3.911136 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972136 4.165173 0.000000 34 H 4.434431 4.965682 4.924718 0.000000 35 H 2.796608 7.125239 4.720585 3.515378 0.000000 36 H 7.805712 8.861326 8.518329 5.286012 5.201890 37 H 9.093228 8.517831 9.254936 5.684316 6.805403 38 H 11.009687 9.276755 10.904660 7.065836 8.938823 39 H 9.467829 7.465485 9.520292 5.037411 8.088550 40 H 7.143687 6.519282 7.580948 2.783266 5.628339 41 H 3.371838 5.125044 4.127374 3.185704 4.516307 42 H 3.388287 7.774446 4.645853 6.937068 6.028441 43 H 2.134542 7.864236 3.942684 6.556791 4.534061 44 H 2.799573 5.165052 2.694555 3.631022 2.580166 45 H 4.099089 4.604307 3.798731 2.525942 3.094540 46 H 4.288563 7.319556 6.176975 2.624385 3.062927 47 H 4.442126 8.545724 6.759409 3.894356 2.514835 48 H 3.111805 7.776612 5.647066 3.725738 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304736 0.000000 38 H 4.709159 2.464212 0.000000 39 H 6.294361 4.960115 4.302248 0.000000 40 H 4.753634 4.298165 4.959714 2.479220 0.000000 41 H 8.257423 8.866793 10.172378 7.450311 5.536659 42 H 11.070699 12.230991 13.937837 11.671973 9.566215 43 H 9.655722 11.096962 13.091868 11.581488 9.261045 44 H 5.955894 7.009101 8.973000 8.261314 6.070371 45 H 4.829078 5.474497 7.277485 6.600881 4.538157 46 H 5.804388 6.861112 8.438400 6.353577 4.009397 47 H 5.388474 6.968934 8.867616 7.527638 5.133128 48 H 6.710683 8.105499 9.918308 8.071011 5.680810 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522795 6.479783 6.126904 4.755448 4.377551 47 H 4.896042 6.910786 6.020248 4.915510 4.848513 48 H 3.518274 5.183744 4.622188 4.442338 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940005620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000023 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2958. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2414 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2958. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 -0.000002985 -0.000001247 2 9 -0.000001008 -0.000001311 -0.000000270 3 9 0.000001004 0.000002920 0.000000929 4 8 0.000000396 0.000000932 0.000000206 5 7 -0.000002075 0.000000798 0.000000917 6 7 -0.000002040 0.000001377 0.000001118 7 7 -0.000003035 0.000002203 0.000001762 8 7 0.000000691 -0.000000946 -0.000000444 9 7 0.000001252 0.000001291 0.000000126 10 6 -0.000002619 0.000002213 0.000001679 11 6 -0.000002462 0.000001162 0.000001138 12 6 -0.000001327 -0.000000230 0.000000283 13 6 -0.000000051 -0.000000087 -0.000000004 14 6 0.000000549 -0.000001110 -0.000000621 15 6 0.000001868 -0.000000849 -0.000000884 16 6 0.000000349 -0.000001461 -0.000000747 17 6 0.000000182 -0.000002713 -0.000001169 18 6 0.000000517 -0.000001474 -0.000000782 19 6 0.000001387 0.000000594 0.000000215 20 6 0.000000592 -0.000000955 -0.000000491 21 6 0.000000192 -0.000001417 -0.000000815 22 6 0.000000165 -0.000000833 -0.000000426 23 6 0.000000887 0.000000241 -0.000000252 24 6 0.000001427 0.000000773 -0.000000329 25 6 0.000001086 0.000000196 -0.000000255 26 6 0.000000005 0.000000410 0.000000199 27 6 0.000000483 0.000001480 0.000000484 28 6 0.000000595 0.000001833 0.000000589 29 6 0.000000066 0.000001204 0.000000494 30 6 -0.000000450 0.000000111 0.000000172 31 6 -0.000000458 -0.000000255 0.000000009 32 1 -0.000002815 0.000002941 0.000002011 33 1 -0.000002594 0.000000815 0.000001105 34 1 0.000000485 0.000000533 0.000000105 35 1 0.000000115 -0.000001767 -0.000000761 36 1 0.000000035 -0.000003340 -0.000001385 37 1 -0.000000281 -0.000002315 -0.000000862 38 1 0.000000048 -0.000001337 -0.000000509 39 1 0.000001884 0.000001583 0.000000156 40 1 0.000001547 0.000000591 -0.000000187 41 1 0.000000862 0.000002028 0.000000599 42 1 0.000000136 0.000001522 0.000000584 43 1 -0.000000801 -0.000000446 0.000000043 44 1 -0.000001890 -0.000000885 0.000000147 45 1 -0.000001492 -0.000000593 0.000000224 46 1 0.000002282 -0.000000200 -0.000000719 47 1 0.000002298 -0.000001632 -0.000001320 48 1 0.000001963 -0.000000608 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001258 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 0.000000055 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= -2.46D-11 DEPred=-4.03D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-5.48186428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.196042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963109 7.947237 6.664764 2 9 0 -2.011651 10.803122 2.889815 3 9 0 2.350205 9.529750 -0.057564 4 8 0 1.107012 8.410630 4.441977 5 7 0 1.134281 11.170489 5.057580 6 7 0 2.182667 10.901132 5.861168 7 7 0 2.702127 12.555145 4.412914 8 7 0 -0.483044 7.355963 6.490643 9 7 0 3.712698 4.225329 12.039558 10 6 0 3.095605 11.755594 5.439642 11 6 0 1.462600 12.152670 4.199105 12 6 0 -0.086706 10.392862 5.137882 13 6 0 -0.045012 9.172769 4.182600 14 6 0 -1.330249 8.307893 4.366041 15 6 0 -1.303570 7.079324 3.446868 16 6 0 -1.463232 7.860753 5.798665 17 6 0 -2.194753 7.255772 8.035705 18 6 0 -0.876013 7.013115 7.769621 19 6 0 2.938107 4.698570 11.320643 20 6 0 0.107477 6.424510 8.696819 21 6 0 -0.143034 6.372079 10.074286 22 6 0 0.779569 5.803961 10.938434 23 6 0 1.975793 5.285980 10.427763 24 6 0 2.242473 5.340473 9.055438 25 6 0 1.310237 5.907679 8.199337 26 6 0 0.060971 9.664508 2.744030 27 6 0 1.175164 9.353293 1.965680 28 6 0 1.265653 9.842697 0.671705 29 6 0 0.286408 10.641235 0.103413 30 6 0 -0.830061 10.957759 0.870932 31 6 0 -0.920381 10.467556 2.162867 32 1 0 4.075966 11.808275 5.891422 33 1 0 0.775125 12.536827 3.457838 34 1 0 0.974028 7.975456 5.303699 35 1 0 -2.195520 8.928176 4.118718 36 1 0 -2.751284 7.051187 8.938230 37 1 0 -1.057171 6.792586 10.479292 38 1 0 0.584340 5.766502 12.004064 39 1 0 3.171518 4.937789 8.668036 40 1 0 1.505917 5.947383 7.134081 41 1 0 1.965521 8.736508 2.373434 42 1 0 0.399741 11.002931 -0.911404 43 1 0 -1.629370 11.578578 0.483809 44 1 0 -0.934919 11.038157 4.903637 45 1 0 -0.171328 10.052795 6.171536 46 1 0 -0.415615 6.478925 3.655440 47 1 0 -2.191415 6.465108 3.611097 48 1 0 -1.283122 7.385979 2.398701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828209 0.000000 3 F 8.713516 5.416115 0.000000 4 O 4.660622 4.226025 4.800400 0.000000 5 N 5.455365 3.838105 5.507740 2.827815 0.000000 6 N 5.987510 5.141094 6.077841 3.061656 1.348118 7 N 7.641894 5.254439 5.409441 4.440974 2.188837 8 N 2.555512 5.213972 7.458664 2.799577 4.384064 9 N 9.343843 12.639357 13.279068 9.057018 10.179957 10 C 7.260339 5.787304 5.977397 4.017291 2.082093 11 C 6.584227 3.950435 5.078069 3.766735 1.345158 12 C 4.072609 2.987898 5.803116 2.416297 1.449815 13 C 4.022233 2.863043 4.882980 1.405451 2.479356 14 C 2.842611 2.978208 5.882768 2.440606 3.840129 15 C 3.723197 3.831235 5.624563 2.928057 5.027439 16 C 1.734139 4.173693 7.184934 2.957891 4.272076 17 C 1.716966 6.252792 9.556601 5.015000 5.939420 18 C 2.539540 6.282224 8.832144 4.118088 5.355391 19 C 8.188736 11.525821 12.375360 8.027972 9.185069 20 C 3.984526 7.575240 9.555709 4.800773 6.068172 21 C 4.696678 8.645375 10.901446 6.118922 7.058585 22 C 6.071699 9.877388 11.715817 7.007559 7.969309 23 C 6.755383 10.156733 11.317767 6.807925 8.010896 24 C 6.293538 9.271085 10.030376 5.656779 7.155421 25 C 4.977570 7.949298 9.076197 4.519272 6.131784 26 C 5.240824 2.369273 3.620454 2.355725 2.961839 27 C 6.417452 3.621024 2.346354 2.650529 3.586602 28 C 7.575749 4.072242 1.343883 4.036204 4.584342 29 C 7.801815 3.615427 2.349590 4.946932 5.053985 30 C 6.868888 2.344345 3.607688 4.795048 4.629461 31 C 5.549038 1.353487 4.062822 3.679077 3.618717 32 H 8.065621 6.861418 6.600028 4.739153 3.123391 33 H 6.732244 3.330841 4.886865 4.254901 2.134255 34 H 4.165854 4.768313 5.749160 0.974487 3.208503 35 H 2.834394 2.249319 6.202164 3.358432 4.122743 36 H 2.452840 7.155935 10.634509 6.078719 6.864817 37 H 4.417741 8.636875 11.407350 6.614448 7.305030 38 H 6.771124 10.732020 12.757868 8.028060 8.818116 39 H 7.120641 9.729092 9.894279 5.846570 7.485472 40 H 4.918523 7.346107 8.078733 3.670712 5.633010 41 H 6.582542 4.511701 2.585917 2.263208 3.717508 42 H 8.834271 4.505995 2.589134 5.989904 6.016343 43 H 7.291756 2.556625 4.508636 5.761144 5.359448 44 H 4.094986 2.295664 6.138473 3.359540 2.079134 45 H 3.531387 3.836597 6.740430 2.705962 2.048109 46 H 4.207339 4.672493 5.544699 2.582347 5.136044 47 H 3.480963 4.401242 6.593741 3.918551 5.940807 48 H 4.619162 3.528288 4.881604 3.307208 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480008 6.441566 0.000000 9 N 9.223874 11.338994 7.628603 0.000000 10 C 1.319563 1.359513 5.767850 10.032178 0.000000 11 C 2.201658 1.320655 5.660837 11.374462 2.088853 12 C 2.435475 3.602588 3.348104 10.005352 3.474940 13 C 3.281369 4.363518 2.969801 10.016454 4.256127 14 C 4.615286 5.856740 2.477470 10.048955 5.712044 15 C 5.708669 6.852990 3.164546 10.350969 6.722454 16 C 4.747672 6.427118 1.301696 8.885680 6.006803 17 C 6.097464 8.073872 2.308073 7.753219 7.414569 18 C 5.302301 7.401667 1.381215 6.860057 6.610118 19 C 8.297489 10.464138 6.488060 1.157923 9.187632 20 C 5.691000 7.916359 2.466483 5.385900 6.925213 21 C 6.608447 8.853044 3.731774 4.830890 7.807109 22 C 7.329970 9.584212 4.877064 3.508247 8.427495 23 C 7.240615 9.462913 5.082482 2.596094 8.245680 24 C 6.413101 8.591612 4.250743 3.508573 7.413204 25 C 5.582360 7.775806 2.869325 4.832123 6.708321 26 C 3.968297 4.256368 4.434235 11.372186 4.565958 27 C 4.311113 4.309574 5.216729 11.585254 4.639780 28 C 5.375103 4.839161 6.565199 12.913983 5.453542 29 C 6.067544 5.298166 7.223695 13.977656 6.132595 30 C 5.829425 5.251061 6.683899 13.809435 6.076225 31 C 4.847095 4.747980 5.348169 12.569003 5.340828 32 H 2.099620 2.152030 6.400524 9.768961 1.080735 33 H 3.229964 2.150778 6.133697 12.302693 3.150000 34 H 3.214212 4.975277 1.978804 8.181416 4.336936 35 H 5.108543 6.101509 3.321213 10.943652 6.142894 36 H 6.973827 8.972833 3.350893 7.706282 8.279957 37 H 6.978809 9.172805 4.068948 5.637100 8.202139 38 H 8.164205 10.401743 5.836396 3.487564 9.234031 39 H 6.664667 8.737878 4.893305 3.488214 7.543922 40 H 5.159256 7.245563 2.520730 5.647925 6.255681 41 H 4.110600 4.391362 4.985257 10.809132 4.449000 42 H 7.004064 6.004891 8.298794 14.987961 6.940459 43 H 6.626202 5.929032 7.431460 14.701813 6.849599 44 H 3.264198 3.971167 4.035013 10.905794 4.128819 45 H 2.521368 4.196576 2.733478 9.136668 3.756068 46 H 5.583208 6.871283 2.968521 9.613277 6.584473 47 H 6.623725 7.853549 3.464670 10.531577 7.699702 48 H 6.029649 6.830779 4.169534 11.309025 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339607 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435038 2.956862 2.518809 1.506662 2.483359 17 C 7.216324 4.762623 4.810684 3.914174 4.677901 18 C 6.680772 4.355657 4.268652 3.669760 4.344350 19 C 10.414271 8.933140 8.936953 8.922587 9.255061 20 C 7.407942 5.334001 5.287188 4.936581 5.475566 21 C 8.397086 6.366943 6.524220 6.143364 6.765331 22 C 9.283921 7.446801 7.594083 7.342844 7.879694 23 C 9.284986 7.636556 7.628423 7.536998 7.918535 24 C 8.402273 6.804333 6.607846 6.600027 6.859597 25 C 7.417883 5.607212 5.350859 5.237113 5.548937 26 C 3.205114 2.506558 1.523983 2.531168 3.006514 27 C 3.592675 3.568737 2.536957 3.623766 3.675455 28 C 4.221056 4.698755 3.806972 4.768905 4.683874 29 C 4.521344 5.054382 4.348103 5.121334 5.137502 30 C 4.214361 4.367899 3.843128 4.414495 4.679948 31 C 3.558718 3.090519 2.553833 3.112252 3.643570 32 H 3.132447 4.460836 5.181546 6.618656 7.568237 33 H 1.081515 2.856901 3.537625 4.810542 5.839985 34 H 4.348327 2.645091 1.931027 2.509862 3.072186 35 H 4.877055 2.762444 2.165315 1.092984 2.159909 36 H 8.138873 5.719214 5.868649 4.950108 5.679060 37 H 8.632526 6.514173 6.807207 6.304171 7.042579 38 H 10.122839 8.306502 8.554183 8.274281 8.860774 39 H 8.657150 7.268826 6.957030 7.080301 7.202304 40 H 6.864513 5.126748 4.638937 4.612796 4.771797 41 H 3.905914 3.820644 2.739645 3.875086 3.819094 42 H 5.344985 6.099399 5.431038 6.173128 6.106594 43 H 4.867574 5.044416 4.688194 5.085133 5.397143 44 H 2.736166 1.091211 2.188950 2.810629 4.234434 45 H 3.312050 1.091443 2.178593 2.765428 4.188952 46 H 6.001220 4.198180 2.769845 2.164863 1.091992 47 H 6.785716 4.710428 3.502155 2.169656 1.092018 48 H 5.788072 4.239795 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595722 2.535416 1.474247 4.227977 0.000000 21 C 4.715931 3.024282 2.501933 3.721219 1.401042 22 C 5.973087 4.402293 3.774173 2.455048 2.421079 23 C 6.315449 5.195717 4.263978 1.438171 2.789806 24 C 5.539912 4.939352 3.765104 2.455016 2.421147 25 C 4.155702 3.758868 2.487235 3.722157 1.400441 26 C 3.861026 6.236355 5.758853 10.319726 6.777570 27 C 4.886776 7.252664 6.585552 10.596686 7.417949 28 C 6.136827 8.537862 7.935597 11.943996 8.799309 29 C 6.574817 8.974340 8.560679 12.968154 9.573893 30 C 5.854477 8.179307 7.946964 12.750412 9.092516 31 C 4.506566 6.813942 6.585653 11.490605 7.752112 32 H 6.802517 8.040220 7.144458 9.017708 7.252867 33 H 5.688179 7.593852 7.199245 11.311077 8.077939 34 H 2.489656 4.245347 3.229477 7.127356 3.830093 35 H 2.120816 4.259075 4.328701 9.803644 5.703609 36 H 3.488745 1.079877 2.209918 6.601506 2.936583 37 H 4.818105 2.734914 2.724659 4.588576 2.160809 38 H 6.861881 5.068448 4.649428 2.673531 3.405619 39 H 6.185298 5.879605 4.636446 2.673580 3.405806 40 H 3.776264 4.027377 2.685756 4.597609 2.150683 41 H 4.924988 7.180653 6.337448 9.864250 6.984474 42 H 7.639959 10.041083 9.638795 13.993257 10.647315 43 H 6.488260 8.719945 8.630994 13.624733 9.850614 44 H 3.343065 5.069858 4.941487 9.816754 6.063049 45 H 2.571595 3.923355 3.505726 8.052926 4.429362 46 H 2.756876 4.791195 4.174184 8.554090 5.068737 47 H 2.695094 4.494699 4.395898 9.427076 5.581320 48 H 3.437674 5.711727 5.399217 10.229467 6.521080 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038306 9.086719 9.048635 7.955507 6.740535 27 C 8.739266 9.657358 9.422891 8.216236 7.123832 28 C 10.121173 11.043251 10.791137 9.566148 8.494210 29 C 10.854881 11.876031 11.752658 10.585982 9.433916 30 C 10.305445 11.423972 11.461889 10.391367 9.153672 31 C 8.942469 10.082139 10.175709 9.154133 7.887148 32 H 8.052859 8.508251 8.217629 7.430017 6.913231 33 H 9.089803 10.064334 10.128980 9.234378 8.167850 34 H 5.155303 6.041808 5.873061 4.756851 3.573998 35 H 6.798171 8.069721 8.394611 7.545767 6.169700 36 H 2.924855 4.245387 5.261171 5.279952 4.283636 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327044 9.130473 8.762332 7.500596 6.509441 42 H 11.934185 12.945741 12.796256 11.610212 10.478368 43 H 11.013359 12.183939 12.307567 11.286184 10.016475 44 H 7.009635 8.170376 8.489744 7.732844 6.498013 45 H 5.364693 6.456014 6.741522 6.029038 4.846546 46 H 6.425520 7.411211 7.280543 6.125478 4.894067 47 H 6.780659 7.934339 8.076070 7.110908 5.798642 48 H 7.825752 8.926618 8.916073 7.805514 6.523669 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533715 5.463793 6.245542 7.015966 7.070912 33 H 3.044628 3.538567 3.906596 3.883849 3.429601 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742937 4.022164 4.969705 5.021674 4.065931 36 H 7.287410 8.326652 9.605403 10.008497 9.166990 37 H 8.326611 9.166358 10.530312 11.147922 10.474771 38 H 10.060646 10.676296 12.062418 12.863798 12.365125 39 H 8.192144 8.270652 9.572448 10.686717 10.632380 40 H 5.931057 6.198547 7.549404 8.541062 8.353903 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917408 4.969038 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347497 3.694300 4.800448 5.516752 5.290104 47 H 4.007644 4.731053 5.656807 5.990283 5.435596 48 H 2.667870 3.178207 3.938812 4.281175 3.911132 31 32 33 34 35 31 C 0.000000 32 H 6.376765 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434430 4.965675 4.924720 0.000000 35 H 2.796609 7.125236 4.720578 3.515379 0.000000 36 H 7.805724 8.861392 8.518363 5.286023 5.201890 37 H 9.093242 8.517909 9.254968 5.684340 6.805401 38 H 11.009689 9.276791 10.904663 7.065850 8.938819 39 H 9.467797 7.465332 9.520202 5.037375 8.088546 40 H 7.143658 6.519156 7.580870 2.783215 5.628337 41 H 3.371838 5.125033 4.127396 3.185705 4.516306 42 H 3.388287 7.774423 4.645861 6.937068 6.028442 43 H 2.134543 7.864216 3.942675 6.556791 4.534062 44 H 2.799575 5.165053 2.694550 3.631014 2.580162 45 H 4.099090 4.604310 3.798729 2.525929 3.094542 46 H 4.288559 7.319554 6.176980 2.624399 3.062926 47 H 4.442127 8.545723 6.759410 3.894366 2.514836 48 H 3.111802 7.776607 5.647069 3.725751 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304727 0.000000 38 H 4.709155 2.464211 0.000000 39 H 6.294366 4.960114 4.302248 0.000000 40 H 4.753641 4.298166 4.959714 2.479219 0.000000 41 H 8.257428 8.866817 10.172396 7.450283 5.536625 42 H 11.070706 12.231008 13.937847 11.671948 9.566191 43 H 9.655734 11.096973 13.091869 11.581459 9.261020 44 H 5.955926 7.009119 8.972990 8.261236 6.070300 45 H 4.829123 5.474527 7.277481 6.600789 4.538067 46 H 5.804370 6.861118 8.438424 6.353640 4.009460 47 H 5.388441 6.968921 8.867625 7.527708 5.133198 48 H 6.710665 8.105499 9.918322 8.071060 5.680855 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484649 5.966344 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522787 6.479776 6.126900 4.755446 4.377553 47 H 4.896039 6.910784 6.020249 4.915509 4.848516 48 H 3.518274 5.183740 4.622184 4.442336 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359047 0.0722509 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8944767360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000026 -0.000020 0.000021 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2272 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000260 -0.000002980 -0.000001300 2 9 -0.000001055 -0.000001318 -0.000000243 3 9 0.000001067 0.000002919 0.000000892 4 8 0.000000440 0.000000676 0.000000407 5 7 -0.000001975 0.000000561 0.000000847 6 7 -0.000002133 0.000001625 0.000001303 7 7 -0.000002774 0.000002221 0.000001678 8 7 0.000000718 -0.000000977 -0.000000623 9 7 0.000001303 0.000001154 0.000000156 10 6 -0.000002605 0.000002135 0.000001669 11 6 -0.000002675 0.000001258 0.000001282 12 6 -0.000001457 -0.000000414 0.000000246 13 6 -0.000000065 0.000000322 0.000000157 14 6 0.000000590 -0.000001219 -0.000000599 15 6 0.000001879 -0.000000907 -0.000000856 16 6 0.000000075 -0.000001474 -0.000000820 17 6 0.000000057 -0.000002536 -0.000001040 18 6 0.000000303 -0.000001521 -0.000000837 19 6 0.000000887 0.000001005 -0.000000237 20 6 0.000000622 -0.000000929 -0.000000519 21 6 0.000000225 -0.000001413 -0.000000451 22 6 0.000000686 -0.000001047 -0.000000516 23 6 0.000000884 0.000000199 -0.000000099 24 6 0.000001309 0.000000705 0.000000074 25 6 0.000001447 -0.000000021 -0.000000309 26 6 -0.000000051 0.000000391 0.000000132 27 6 0.000000559 0.000001496 0.000000413 28 6 0.000000461 0.000001878 0.000000672 29 6 0.000000045 0.000001219 0.000000460 30 6 -0.000000359 0.000000101 0.000000064 31 6 -0.000000393 -0.000000348 0.000000048 32 1 -0.000002813 0.000002982 0.000002030 33 1 -0.000002589 0.000000840 0.000001007 34 1 0.000000564 0.000000646 -0.000000060 35 1 0.000000089 -0.000001798 -0.000000762 36 1 0.000000114 -0.000003341 -0.000001328 37 1 -0.000000318 -0.000002206 -0.000000879 38 1 0.000000038 -0.000001287 -0.000000617 39 1 0.000001809 0.000001558 0.000000124 40 1 0.000001489 0.000000582 -0.000000228 41 1 0.000000854 0.000002068 0.000000619 42 1 0.000000125 0.000001502 0.000000616 43 1 -0.000000848 -0.000000467 0.000000051 44 1 -0.000001797 -0.000000932 0.000000157 45 1 -0.000001512 -0.000000504 0.000000115 46 1 0.000002231 -0.000000170 -0.000000751 47 1 0.000002308 -0.000001611 -0.000001332 48 1 0.000001979 -0.000000622 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003341 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000090 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 4.87D-11 DEPred=-2.20D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.90661015D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34018 0.65982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58330 R30 2.04067 0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 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-0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 -0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13909 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.651309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963094 7.947275 6.664778 2 9 0 -2.011660 10.803104 2.889799 3 9 0 2.350219 9.529757 -0.057556 4 8 0 1.107018 8.410647 4.441987 5 7 0 1.134264 11.170507 5.057578 6 7 0 2.182643 10.901164 5.861181 7 7 0 2.702109 12.555166 4.412916 8 7 0 -0.483041 7.355959 6.490643 9 7 0 3.712683 4.225270 12.039540 10 6 0 3.095581 11.755628 5.439656 11 6 0 1.462586 12.152681 4.199098 12 6 0 -0.086719 10.392873 5.137876 13 6 0 -0.045012 9.172776 4.182601 14 6 0 -1.330241 8.307890 4.366042 15 6 0 -1.303548 7.079315 3.446877 16 6 0 -1.463226 7.860758 5.798668 17 6 0 -2.194739 7.255809 8.035719 18 6 0 -0.876005 7.013127 7.769627 19 6 0 2.938097 4.698525 11.320630 20 6 0 0.107481 6.424510 8.696821 21 6 0 -0.143015 6.372103 10.074292 22 6 0 0.779584 5.803970 10.938435 23 6 0 1.975788 5.285952 10.427755 24 6 0 2.242452 5.340421 9.055426 25 6 0 1.310222 5.907641 8.199330 26 6 0 0.060972 9.664508 2.744028 27 6 0 1.175172 9.353300 1.965685 28 6 0 1.265662 9.842698 0.671707 29 6 0 0.286410 10.641223 0.103407 30 6 0 -0.830065 10.957741 0.870920 31 6 0 -0.920384 10.467543 2.162857 32 1 0 4.075936 11.808319 5.891446 33 1 0 0.775117 12.536827 3.457820 34 1 0 0.974032 7.975470 5.303706 35 1 0 -2.195518 8.928163 4.118711 36 1 0 -2.751266 7.051240 8.938251 37 1 0 -1.057136 6.792640 10.479303 38 1 0 0.584367 5.766530 12.004068 39 1 0 3.171482 4.937707 8.668018 40 1 0 1.505889 5.947328 7.134071 41 1 0 1.965534 8.736525 2.373444 42 1 0 0.399744 11.002915 -0.911411 43 1 0 -1.629378 11.578550 0.483791 44 1 0 -0.934935 11.038162 4.903622 45 1 0 -0.171346 10.052812 6.171532 46 1 0 -0.415589 6.478924 3.655457 47 1 0 -2.191390 6.465093 3.611104 48 1 0 -1.283096 7.385963 2.398708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828193 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660615 4.226025 4.800400 0.000000 5 N 5.455333 3.838111 5.507741 2.827812 0.000000 6 N 5.987474 5.141100 6.077852 3.061659 1.348118 7 N 7.641863 5.254449 5.409441 4.440968 2.188837 8 N 2.555512 5.213977 7.458664 2.799580 4.384076 9 N 9.343842 12.639374 13.279068 9.057025 10.179998 10 C 7.260304 5.787312 5.977408 4.017290 2.082093 11 C 6.584198 3.950444 5.078063 3.766728 1.345158 12 C 4.072581 2.987898 5.803116 2.416297 1.449815 13 C 4.022221 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723216 3.831234 5.624565 2.928057 5.027438 16 C 1.734139 4.173691 7.184935 2.957890 4.272073 17 C 1.716966 6.252784 9.556599 5.014994 5.939397 18 C 2.539540 6.282225 8.832143 4.118086 5.355389 19 C 8.188735 11.525836 12.375360 8.027978 9.185106 20 C 3.984525 7.575246 9.555708 4.800774 6.068184 21 C 4.696679 8.645377 10.901438 6.118914 7.058579 22 C 6.071699 9.877394 11.715810 7.007554 7.969315 23 C 6.755382 10.156746 11.317767 6.807930 8.010927 24 C 6.293536 9.271102 10.030384 5.656795 7.155471 25 C 4.977568 7.949313 9.076205 4.519288 6.131829 26 C 5.240815 2.369273 3.620454 2.355725 2.961841 27 C 6.417447 3.621024 2.346354 2.650530 3.586603 28 C 7.575745 4.072242 1.343883 4.036205 4.584344 29 C 7.801809 3.615427 2.349590 4.946932 5.053990 30 C 6.868880 2.344345 3.607688 4.795048 4.629467 31 C 5.549028 1.353487 4.062822 3.679077 3.618722 32 H 8.065584 6.861426 6.600043 4.739154 3.123391 33 H 6.732220 3.330851 4.886848 4.254891 2.134255 34 H 4.165847 4.768314 5.749159 0.974487 3.208507 35 H 2.834391 2.249318 6.202165 3.358433 4.122745 36 H 2.452841 7.155925 10.634507 6.078712 6.864789 37 H 4.417744 8.636869 11.407335 6.614431 7.305002 38 H 6.771126 10.732024 12.757856 8.028051 8.818111 39 H 7.120639 9.729114 9.894294 5.846595 7.485541 40 H 4.918519 7.346125 8.078750 3.670744 5.633074 41 H 6.582540 4.511700 2.585917 2.263208 3.717506 42 H 8.834266 4.505995 2.589134 5.989904 6.016348 43 H 7.291746 2.556625 4.508636 5.761144 5.359454 44 H 4.094958 2.295665 6.138470 3.359540 2.079135 45 H 3.531351 3.836595 6.740431 2.705964 2.048109 46 H 4.207356 4.672494 5.544705 2.582347 5.136043 47 H 3.480994 4.401241 6.593743 3.918551 5.940806 48 H 4.619179 3.528289 4.881605 3.307206 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480019 6.441575 0.000000 9 N 9.223920 11.339040 7.628602 0.000000 10 C 1.319563 1.359513 5.767858 10.032227 0.000000 11 C 2.201658 1.320655 5.660847 11.374503 2.088853 12 C 2.435475 3.602588 3.348118 10.005386 3.474940 13 C 3.281372 4.363517 2.969807 10.016466 4.256129 14 C 4.615287 5.856740 2.477469 10.048953 5.712044 15 C 5.708670 6.852989 3.164534 10.350943 6.722455 16 C 4.747666 6.427113 1.301697 8.885679 6.006797 17 C 6.097434 8.073847 2.308073 7.753218 7.414539 18 C 5.302294 7.401662 1.381215 6.860056 6.610111 19 C 8.297531 10.464177 6.488059 1.157923 9.187674 20 C 5.691009 7.916368 2.466482 5.385899 6.925221 21 C 6.608433 8.853032 3.731773 4.830890 7.807092 22 C 7.329970 9.584213 4.877063 3.508247 8.427493 23 C 7.240649 9.462944 5.082482 2.596094 8.245713 24 C 6.413162 8.591666 4.250743 3.508572 7.413265 25 C 5.582413 7.775852 2.869325 4.832123 6.708372 26 C 3.968305 4.256371 4.434238 11.372196 4.565965 27 C 4.311122 4.309574 5.216731 11.585259 4.639787 28 C 5.375114 4.839165 6.565200 12.913987 5.453553 29 C 6.067555 5.298174 7.223697 13.977663 6.132609 30 C 5.829435 5.251072 6.683902 13.809446 6.076237 31 C 4.847103 4.747988 5.348173 12.569016 5.340838 32 H 2.099620 2.152030 6.400532 9.769014 1.080735 33 H 3.229964 2.150778 6.133708 12.302732 3.150000 34 H 3.214219 4.975276 1.978807 8.181422 4.336939 35 H 5.108544 6.101513 3.321214 10.943655 6.142896 36 H 6.973789 8.972801 3.350893 7.706280 8.279918 37 H 6.978767 9.172768 4.068947 5.637100 8.202094 38 H 8.164191 10.401731 5.836395 3.487564 9.234013 39 H 6.664754 8.737956 4.893306 3.488212 7.544012 40 H 5.159335 7.245630 2.520730 5.647925 6.255758 41 H 4.110609 4.391356 4.985258 10.809133 4.449004 42 H 7.004076 6.004901 8.298795 14.987968 6.940473 43 H 6.626212 5.929046 7.431462 14.701826 6.849612 44 H 3.264196 3.971169 4.035029 10.905832 4.128819 45 H 2.521365 4.196576 2.733496 9.136709 3.756066 46 H 5.583210 6.871281 2.968504 9.613243 6.584473 47 H 6.623725 7.853548 3.464656 10.531544 7.699702 48 H 6.029652 6.830780 4.169522 11.308998 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435035 2.956860 2.518808 1.506662 2.483359 17 C 7.216304 4.762606 4.810677 3.914174 4.677910 18 C 6.680771 4.355659 4.268652 3.669759 4.344345 19 C 10.414307 8.933172 8.936963 8.922585 9.255036 20 C 7.407953 5.334015 5.287193 4.936579 5.475553 21 C 8.397080 6.366943 6.524216 6.143362 6.765324 22 C 9.283926 7.446811 7.594083 7.342842 7.879681 23 C 9.285016 7.636583 7.628433 7.536996 7.918513 24 C 8.402322 6.804375 6.607864 6.600026 6.859569 25 C 7.417924 5.607250 5.350876 5.237112 5.548912 26 C 3.205114 2.506558 1.523983 2.531169 3.006515 27 C 3.592670 3.568736 2.536957 3.623767 3.675457 28 C 4.221053 4.698755 3.806972 4.768905 4.683876 29 C 4.521347 5.054382 4.348103 5.121334 5.137504 30 C 4.214367 4.367900 3.843128 4.414494 4.679949 31 C 3.558723 3.090519 2.553833 3.112251 3.643571 32 H 3.132447 4.460836 5.181549 6.618657 7.568239 33 H 1.081515 2.856902 3.537621 4.810542 5.839983 34 H 4.348326 2.645096 1.931028 2.509860 3.072178 35 H 4.877059 2.762445 2.165316 1.092984 2.159909 36 H 8.138846 5.719193 5.868640 4.950109 5.679072 37 H 8.632498 6.514156 6.807195 6.304168 7.042579 38 H 10.122834 8.306504 8.554179 8.274279 8.860764 39 H 8.657218 7.268880 6.957055 7.080300 7.202270 40 H 6.864572 5.126799 4.638964 4.612795 4.771764 41 H 3.905904 3.820643 2.739645 3.875088 3.819096 42 H 5.344988 6.099399 5.431038 6.173129 6.106596 43 H 4.867584 5.044416 4.688194 5.085132 5.397143 44 H 2.736168 1.091211 2.188950 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188950 46 H 6.001217 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702139 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024283 2.501933 3.721219 1.401042 22 C 5.973087 4.402294 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263978 1.438171 2.789806 24 C 5.539912 4.939351 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722157 1.400442 26 C 3.861025 6.236349 5.758853 10.319735 6.777573 27 C 4.886776 7.252660 6.585551 10.596690 7.417949 28 C 6.136827 8.537859 7.935595 11.943999 8.799310 29 C 6.574817 8.974336 8.560678 12.968161 9.573894 30 C 5.854476 8.179302 7.946964 12.750422 9.092519 31 C 4.506565 6.813936 6.585653 11.490616 7.752117 32 H 6.802511 8.040187 7.144449 9.017753 7.252873 33 H 5.688178 7.593837 7.199246 11.311112 8.077951 34 H 2.489653 4.245341 3.229475 7.127362 3.830094 35 H 2.120816 4.259075 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601504 2.936582 37 H 4.818104 2.734917 2.724660 4.588576 2.160809 38 H 6.861881 5.068449 4.649429 2.673531 3.405619 39 H 6.185298 5.879603 4.636446 2.673579 3.405806 40 H 3.776263 4.027374 2.685755 4.597609 2.150683 41 H 4.924989 7.180650 6.337446 9.864251 6.984473 42 H 7.639959 10.041080 9.638794 13.993262 10.647316 43 H 6.488259 8.719939 8.630994 13.624744 9.850618 44 H 3.343066 5.069845 4.941493 9.816789 6.063066 45 H 2.571591 3.923333 3.505729 8.052964 4.429380 46 H 2.756875 4.791202 4.174176 8.554058 5.068719 47 H 2.695096 4.494715 4.395894 9.427045 5.581305 48 H 3.437674 5.711735 5.399212 10.229442 6.521067 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038302 9.086718 9.048642 7.955522 6.740548 27 C 8.739260 9.657353 9.422895 8.216247 7.123843 28 C 10.121166 11.043246 10.791140 9.566157 8.494220 29 C 10.854876 11.876029 11.752663 10.585993 9.433926 30 C 10.305443 11.423973 11.461897 10.391380 9.153684 31 C 8.942468 10.082141 10.175718 9.154148 7.887162 32 H 8.052837 8.508245 8.217664 7.430083 6.913285 33 H 9.089802 10.064342 10.129008 9.234421 8.167886 34 H 5.155295 6.041803 5.873066 4.756866 3.574015 35 H 6.798173 8.069724 8.394613 7.545769 6.169701 36 H 2.924857 4.245388 5.261169 5.279949 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327035 9.130466 8.762333 7.500606 6.509452 42 H 11.934181 12.945738 12.796260 11.610222 10.478377 43 H 11.013359 12.183942 12.307576 11.286197 10.016486 44 H 7.009641 8.170391 8.489774 7.732885 6.498050 45 H 5.364696 6.456027 6.741556 6.029088 4.846592 46 H 6.425507 7.411192 7.280514 6.125442 4.894034 47 H 6.780655 7.934327 8.076043 7.110871 5.798608 48 H 7.825745 8.926605 8.916051 7.805487 6.523645 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533723 5.463804 6.245557 7.015983 7.070927 33 H 3.044621 3.538553 3.906583 3.883843 3.429602 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742937 4.022165 4.969706 5.021674 4.065931 36 H 7.287403 8.326648 9.605399 10.008492 9.166983 37 H 8.326600 9.166345 10.530299 11.147912 10.474763 38 H 10.060642 10.676287 12.062410 12.863792 12.365123 39 H 8.192165 8.270670 9.572465 10.686735 10.632399 40 H 5.931078 6.198567 7.549422 8.541078 8.353920 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347500 3.694305 4.800453 5.516756 5.290107 47 H 4.007644 4.731055 5.656808 5.990283 5.435595 48 H 2.667870 3.178207 3.938813 4.281177 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434431 4.965680 4.924717 0.000000 35 H 2.796609 7.125238 4.720583 3.515378 0.000000 36 H 7.805717 8.861349 8.518343 5.286016 5.201890 37 H 9.093233 8.517857 9.254948 5.684324 6.805403 38 H 11.009688 9.276768 10.904663 7.065841 8.938822 39 H 9.467818 7.465433 9.520260 5.037399 8.088549 40 H 7.143677 6.519239 7.580920 2.783248 5.628338 41 H 3.371838 5.125041 4.127379 3.185704 4.516307 42 H 3.388287 7.774441 4.645855 6.937068 6.028441 43 H 2.134542 7.864231 3.942681 6.556791 4.534061 44 H 2.799573 5.165052 2.694554 3.631020 2.580165 45 H 4.099089 4.604308 3.798731 2.525938 3.094540 46 H 4.288561 7.319556 6.176976 2.624390 3.062927 47 H 4.442126 8.545723 6.759409 3.894360 2.514835 48 H 3.111804 7.776610 5.647066 3.725743 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304733 0.000000 38 H 4.709157 2.464212 0.000000 39 H 6.294362 4.960115 4.302248 0.000000 40 H 4.753636 4.298166 4.959714 2.479219 0.000000 41 H 8.257425 8.866801 10.172384 7.450301 5.536647 42 H 11.070702 12.230997 13.937841 11.671964 9.566206 43 H 9.655727 11.096967 13.091869 11.581478 9.261036 44 H 5.955907 7.009109 8.972999 8.261288 6.070347 45 H 4.829095 5.474509 7.277486 6.600851 4.538127 46 H 5.804381 6.861113 8.438407 6.353597 4.009417 47 H 5.388462 6.968929 8.867619 7.527661 5.133151 48 H 6.710677 8.105498 9.918312 8.071027 5.680825 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522792 6.479780 6.126902 4.755448 4.377552 47 H 4.896041 6.910785 6.020248 4.915510 4.848514 48 H 3.518274 5.183742 4.622186 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359049 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941176260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000018 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000085 -0.000002979 -0.000001236 2 9 -0.000000969 -0.000001319 -0.000000265 3 9 0.000001003 0.000002910 0.000000930 4 8 0.000000450 0.000000855 0.000000230 5 7 -0.000001952 0.000000703 0.000000942 6 7 -0.000002151 0.000001456 0.000001087 7 7 -0.000002884 0.000002207 0.000001725 8 7 0.000000629 -0.000000900 -0.000000370 9 7 0.000001334 0.000001239 0.000000196 10 6 -0.000002625 0.000002180 0.000001666 11 6 -0.000002597 0.000001183 0.000001280 12 6 -0.000001316 -0.000000229 0.000000275 13 6 -0.000000125 0.000000002 0.000000096 14 6 0.000000559 -0.000001108 -0.000000693 15 6 0.000001880 -0.000000865 -0.000000868 16 6 0.000000543 -0.000001590 -0.000000615 17 6 0.000000136 -0.000002699 -0.000001104 18 6 0.000000551 -0.000001426 -0.000001119 19 6 0.000000845 0.000000930 -0.000000274 20 6 0.000000566 -0.000000947 -0.000000480 21 6 0.000000171 -0.000001455 -0.000000666 22 6 0.000000529 -0.000001009 -0.000000525 23 6 0.000001114 0.000000118 -0.000000082 24 6 0.000001375 0.000000756 0.000000080 25 6 0.000001258 0.000000137 -0.000000274 26 6 -0.000000063 0.000000412 0.000000199 27 6 0.000000582 0.000001448 0.000000414 28 6 0.000000573 0.000001862 0.000000565 29 6 0.000000037 0.000001210 0.000000513 30 6 -0.000000391 0.000000099 0.000000163 31 6 -0.000000557 -0.000000197 -0.000000030 32 1 -0.000002802 0.000002948 0.000002010 33 1 -0.000002617 0.000000851 0.000001054 34 1 0.000000478 0.000000545 0.000000098 35 1 0.000000095 -0.000001744 -0.000000775 36 1 0.000000028 -0.000003340 -0.000001372 37 1 -0.000000309 -0.000002308 -0.000000874 38 1 0.000000010 -0.000001322 -0.000000565 39 1 0.000001824 0.000001627 0.000000133 40 1 0.000001531 0.000000605 -0.000000196 41 1 0.000000869 0.000002019 0.000000613 42 1 0.000000137 0.000001517 0.000000599 43 1 -0.000000795 -0.000000455 0.000000058 44 1 -0.000001884 -0.000000908 0.000000134 45 1 -0.000001506 -0.000000589 0.000000190 46 1 0.000002271 -0.000000194 -0.000000722 47 1 0.000002288 -0.000001631 -0.000001319 48 1 0.000001963 -0.000000602 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000072 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= 2.86D-11 DEPred=-4.65D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.08834215D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56404 0.43596 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 -0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 -0.00000 0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 -0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 0.00000 1.95441 A9 2.00627 -0.00000 -0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14316 0.00000 -0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 -0.00000 0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 -0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92738 0.00000 0.00000 0.00000 0.00000 1.92738 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 0.00000 -0.00000 0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 0.00000 1.89908 A38 1.89383 0.00000 -0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 -0.00000 0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 -0.00000 0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10947 0.00000 -0.00000 0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 0.00000 2.24748 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 0.00000 2.09820 A53 2.07962 0.00000 -0.00000 0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.725300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963101 7.947258 6.664772 2 9 0 -2.011658 10.803111 2.889804 3 9 0 2.350212 9.529753 -0.057561 4 8 0 1.107014 8.410641 4.441982 5 7 0 1.134272 11.170499 5.057581 6 7 0 2.182651 10.901148 5.861180 7 7 0 2.702121 12.555153 4.412921 8 7 0 -0.483042 7.355962 6.490642 9 7 0 3.712690 4.225295 12.039546 10 6 0 3.095591 11.755610 5.439657 11 6 0 1.462596 12.152675 4.199103 12 6 0 -0.086715 10.392869 5.137877 13 6 0 -0.045013 9.172774 4.182600 14 6 0 -1.330245 8.307891 4.366041 15 6 0 -1.303558 7.079320 3.446873 16 6 0 -1.463229 7.860756 5.798667 17 6 0 -2.194745 7.255794 8.035713 18 6 0 -0.876008 7.013123 7.769624 19 6 0 2.938102 4.698545 11.320634 20 6 0 0.107480 6.424511 8.696820 21 6 0 -0.143023 6.372092 10.074289 22 6 0 0.779578 5.803966 10.938434 23 6 0 1.975791 5.285965 10.427758 24 6 0 2.242463 5.340446 9.055431 25 6 0 1.310230 5.907660 8.199333 26 6 0 0.060971 9.664508 2.744028 27 6 0 1.175167 9.353297 1.965682 28 6 0 1.265657 9.842697 0.671705 29 6 0 0.286408 10.641227 0.103408 30 6 0 -0.830065 10.957747 0.870924 31 6 0 -0.920384 10.467548 2.162860 32 1 0 4.075947 11.808295 5.891446 33 1 0 0.775127 12.536826 3.457828 34 1 0 0.974030 7.975466 5.303703 35 1 0 -2.195520 8.928168 4.118714 36 1 0 -2.751273 7.051219 8.938243 37 1 0 -1.057152 6.792614 10.479298 38 1 0 0.584355 5.766515 12.004065 39 1 0 3.171500 4.937747 8.668026 40 1 0 1.505904 5.947357 7.134075 41 1 0 1.965528 8.736518 2.373439 42 1 0 0.399741 11.002920 -0.911410 43 1 0 -1.629376 11.578560 0.483797 44 1 0 -0.934928 11.038162 4.903625 45 1 0 -0.171343 10.052807 6.171532 46 1 0 -0.415601 6.478925 3.655450 47 1 0 -2.191402 6.465100 3.611100 48 1 0 -1.283108 7.385970 2.398705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828201 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660618 4.226025 4.800400 0.000000 5 N 5.455346 3.838111 5.507743 2.827812 0.000000 6 N 5.987486 5.141100 6.077854 3.061657 1.348118 7 N 7.641876 5.254450 5.409445 4.440968 2.188837 8 N 2.555512 5.213975 7.458664 2.799578 4.384069 9 N 9.343842 12.639367 13.279067 9.057021 10.179977 10 C 7.260316 5.787313 5.977410 4.017289 2.082093 11 C 6.584212 3.950446 5.078068 3.766729 1.345158 12 C 4.072593 2.987898 5.803116 2.416297 1.449815 13 C 4.022226 2.863042 4.882981 1.405451 2.479356 14 C 2.842611 2.978207 5.882768 2.440606 3.840129 15 C 3.723208 3.831234 5.624564 2.928057 5.027438 16 C 1.734139 4.173692 7.184934 2.957890 4.272073 17 C 1.716966 6.252788 9.556600 5.014996 5.939405 18 C 2.539540 6.282225 8.832143 4.118086 5.355388 19 C 8.188735 11.525829 12.375359 8.027975 9.185087 20 C 3.984526 7.575244 9.555708 4.800773 6.068176 21 C 4.696679 8.645377 10.901442 6.118918 7.058580 22 C 6.071699 9.877393 11.715813 7.007556 7.969311 23 C 6.755382 10.156741 11.317766 6.807927 8.010911 24 C 6.293537 9.271095 10.030380 5.656787 7.155446 25 C 4.977569 7.949306 9.076200 4.519280 6.131805 26 C 5.240820 2.369273 3.620454 2.355725 2.961842 27 C 6.417449 3.621024 2.346354 2.650530 3.586605 28 C 7.575747 4.072242 1.343883 4.036205 4.584346 29 C 7.801812 3.615427 2.349590 4.946932 5.053991 30 C 6.868884 2.344345 3.607688 4.795048 4.629468 31 C 5.549033 1.353487 4.062822 3.679078 3.618723 32 H 8.065596 6.861427 6.600045 4.739152 3.123391 33 H 6.732234 3.330854 4.886854 4.254893 2.134255 34 H 4.165850 4.768314 5.749160 0.974487 3.208502 35 H 2.834392 2.249318 6.202165 3.358433 4.122745 36 H 2.452840 7.155930 10.634508 6.078714 6.864799 37 H 4.417743 8.636873 11.407342 6.614439 7.305014 38 H 6.771125 10.732024 12.757862 8.028055 8.818112 39 H 7.120640 9.729104 9.894286 5.846583 7.485506 40 H 4.918521 7.346116 8.078741 3.670728 5.633041 41 H 6.582541 4.511700 2.585917 2.263208 3.717507 42 H 8.834269 4.505995 2.589134 5.989904 6.016350 43 H 7.291751 2.556625 4.508636 5.761144 5.359455 44 H 4.094974 2.295663 6.138469 3.359540 2.079135 45 H 3.531364 3.836594 6.740432 2.705965 2.048109 46 H 4.207349 4.672494 5.544702 2.582348 5.136044 47 H 3.480981 4.401240 6.593741 3.918551 5.940807 48 H 4.619172 3.528288 4.881604 3.307207 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480010 6.441567 0.000000 9 N 9.223895 11.339012 7.628602 0.000000 10 C 1.319563 1.359513 5.767850 10.032197 0.000000 11 C 2.201658 1.320655 5.660841 11.374481 2.088853 12 C 2.435475 3.602588 3.348113 10.005373 3.474940 13 C 3.281371 4.363518 2.969804 10.016460 4.256128 14 C 4.615286 5.856741 2.477469 10.048954 5.712043 15 C 5.708670 6.852990 3.164539 10.350953 6.722454 16 C 4.747666 6.427114 1.301697 8.885679 6.006797 17 C 6.097441 8.073855 2.308073 7.753218 7.414547 18 C 5.302291 7.401660 1.381215 6.860056 6.610108 19 C 8.297507 10.464152 6.488059 1.157923 9.187647 20 C 5.690999 7.916358 2.466483 5.385899 6.925210 21 C 6.608434 8.853033 3.731774 4.830890 7.807093 22 C 7.329965 9.584207 4.877063 3.508247 8.427487 23 C 7.240629 9.462923 5.082482 2.596093 8.245690 24 C 6.413129 8.591634 4.250743 3.508572 7.413229 25 C 5.582383 7.775824 2.869325 4.832122 6.708341 26 C 3.968305 4.256373 4.434237 11.372192 4.565966 27 C 4.311123 4.309577 5.216730 11.585256 4.639789 28 C 5.375115 4.839168 6.565199 12.913984 5.453555 29 C 6.067557 5.298178 7.223696 13.977660 6.132611 30 C 5.829436 5.251075 6.683900 13.809441 6.076239 31 C 4.847103 4.747991 5.348172 12.569011 5.340839 32 H 2.099620 2.152030 6.400523 9.768980 1.080735 33 H 3.229964 2.150778 6.133703 12.302712 3.150000 34 H 3.214213 4.975272 1.978805 8.181419 4.336933 35 H 5.108543 6.101513 3.321214 10.943653 6.142896 36 H 6.973799 8.972811 3.350893 7.706279 8.279929 37 H 6.978781 9.172782 4.068948 5.637100 8.202108 38 H 8.164193 10.401732 5.836395 3.487563 9.234014 39 H 6.664710 8.737912 4.893305 3.488212 7.543963 40 H 5.159293 7.245592 2.520730 5.647924 6.255715 41 H 4.110609 4.391359 4.985258 10.809132 4.449005 42 H 7.004078 6.004905 8.298794 14.987965 6.940475 43 H 6.626213 5.929049 7.431461 14.701820 6.849614 44 H 3.264197 3.971169 4.035025 10.905818 4.128819 45 H 2.521366 4.196576 2.733489 9.136695 3.756067 46 H 5.583209 6.871282 2.968512 9.613257 6.584472 47 H 6.623724 7.853549 3.464663 10.531558 7.699702 48 H 6.029651 6.830781 4.169527 11.309009 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435036 2.956862 2.518809 1.506662 2.483359 17 C 7.216312 4.762613 4.810680 3.914174 4.677906 18 C 6.680770 4.355659 4.268652 3.669759 4.344348 19 C 10.414287 8.933159 8.936959 8.922586 9.255046 20 C 7.407946 5.334009 5.287191 4.936580 5.475559 21 C 8.397081 6.366945 6.524218 6.143363 6.765327 22 C 9.283921 7.446809 7.594084 7.342843 7.879687 23 C 9.284999 7.636572 7.628429 7.536997 7.918523 24 C 8.402295 6.804357 6.607856 6.600027 6.859582 25 C 7.417901 5.607234 5.350868 5.237112 5.548923 26 C 3.205116 2.506558 1.523983 2.531169 3.006514 27 C 3.592674 3.568737 2.536958 3.623767 3.675456 28 C 4.221057 4.698755 3.806972 4.768905 4.683874 29 C 4.521351 5.054383 4.348103 5.121334 5.137503 30 C 4.214371 4.367900 3.843128 4.414494 4.679948 31 C 3.558726 3.090519 2.553833 3.112251 3.643570 32 H 3.132448 4.460836 5.181548 6.618656 7.568238 33 H 1.081515 2.856902 3.537623 4.810544 5.839986 34 H 4.348323 2.645093 1.931027 2.509861 3.072182 35 H 4.877060 2.762445 2.165316 1.092984 2.159909 36 H 8.138857 5.719202 5.868644 4.950109 5.679068 37 H 8.632510 6.514166 6.807202 6.304170 7.042579 38 H 10.122835 8.306505 8.554182 8.274280 8.860768 39 H 8.657182 7.268856 6.957043 7.080301 7.202286 40 H 6.864540 5.126775 4.638951 4.612795 4.771779 41 H 3.905908 3.820643 2.739645 3.875087 3.819095 42 H 5.344992 6.099399 5.431038 6.173128 6.106594 43 H 4.867587 5.044416 4.688194 5.085133 5.397142 44 H 2.736167 1.091211 2.188949 2.810631 4.234436 45 H 3.312050 1.091443 2.178593 2.765426 4.188950 46 H 6.001219 4.198181 2.769846 2.164863 1.091992 47 H 6.785717 4.710427 3.502156 2.169656 1.092018 48 H 5.788073 4.239795 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024282 2.501933 3.721218 1.401043 22 C 5.973087 4.402293 3.774173 2.455047 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539912 4.939351 3.765104 2.455015 2.421146 25 C 4.155702 3.758868 2.487235 3.722156 1.400442 26 C 3.861026 6.236352 5.758853 10.319731 6.777571 27 C 4.886776 7.252662 6.585551 10.596687 7.417949 28 C 6.136827 8.537861 7.935596 11.943997 8.799309 29 C 6.574817 8.974338 8.560679 12.968158 9.573894 30 C 5.854477 8.179304 7.946964 12.750417 9.092517 31 C 4.506566 6.813939 6.585653 11.490611 7.752115 32 H 6.802510 8.040194 7.144445 9.017722 7.252860 33 H 5.688180 7.593845 7.199245 11.311094 8.077945 34 H 2.489654 4.245343 3.229475 7.127359 3.830093 35 H 2.120816 4.259075 4.328701 9.803644 5.703610 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818105 2.734915 2.724660 4.588575 2.160809 38 H 6.861882 5.068448 4.649429 2.673530 3.405619 39 H 6.185298 5.879604 4.636446 2.673579 3.405806 40 H 3.776263 4.027376 2.685756 4.597608 2.150683 41 H 4.924989 7.180651 6.337446 9.864250 6.984473 42 H 7.639959 10.041081 9.638795 13.993260 10.647315 43 H 6.488260 8.719942 8.630994 13.624739 9.850616 44 H 3.343069 5.069854 4.941494 9.816777 6.063062 45 H 2.571592 3.923341 3.505728 8.052951 4.429374 46 H 2.756875 4.791199 4.174179 8.554071 5.068727 47 H 2.695095 4.494709 4.395897 9.427059 5.581313 48 H 3.437674 5.711732 5.399214 10.229452 6.521073 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038305 9.086719 9.048639 7.955515 6.740542 27 C 8.739263 9.657356 9.422893 8.216242 7.123837 28 C 10.121169 11.043249 10.791138 9.566152 8.494215 29 C 10.854879 11.876030 11.752661 10.585988 9.433921 30 C 10.305445 11.423974 11.461894 10.391374 9.153678 31 C 8.942470 10.082141 10.175714 9.154141 7.887155 32 H 8.052838 8.508238 8.217638 7.430042 6.913250 33 H 9.089803 10.064338 10.128993 9.234399 8.167867 34 H 5.155299 6.041805 5.873063 4.756859 3.574006 35 H 6.798172 8.069723 8.394612 7.545768 6.169701 36 H 2.924856 4.245387 5.261170 5.279950 4.283634 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327039 9.130469 8.762332 7.500600 6.509446 42 H 11.934184 12.945740 12.796258 11.610217 10.478372 43 H 11.013360 12.183942 12.307573 11.286191 10.016481 44 H 7.009643 8.170389 8.489764 7.732869 6.498036 45 H 5.364697 6.456024 6.741544 6.029069 4.846573 46 H 6.425513 7.411200 7.280526 6.125458 4.894049 47 H 6.780657 7.934332 8.076055 7.110888 5.798624 48 H 7.825748 8.926611 8.916060 7.805499 6.523656 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463805 6.245559 7.015985 7.070928 33 H 3.044625 3.538558 3.906589 3.883848 3.429607 34 H 3.199762 3.616802 5.002700 5.884061 5.638998 35 H 2.742937 4.022165 4.969706 5.021674 4.065931 36 H 7.287406 8.326650 9.605401 10.008495 9.166987 37 H 8.326606 9.166352 10.530305 11.147918 10.474768 38 H 10.060645 10.676292 12.062414 12.863796 12.365125 39 H 8.192155 8.270661 9.572456 10.686726 10.632390 40 H 5.931067 6.198557 7.549412 8.541070 8.353911 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990336 4.917404 4.969034 4.034866 45 H 3.457243 4.471195 5.688340 6.113747 5.417498 46 H 3.347499 3.694303 4.800451 5.516754 5.290106 47 H 4.007644 4.731054 5.656807 5.990282 5.435595 48 H 2.667870 3.178207 3.938811 4.281175 3.911132 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972139 4.165173 0.000000 34 H 4.434431 4.965673 4.924716 0.000000 35 H 2.796609 7.125237 4.720585 3.515379 0.000000 36 H 7.805720 8.861359 8.518353 5.286019 5.201890 37 H 9.093238 8.517872 9.254959 5.684331 6.805403 38 H 11.009690 9.276769 10.904664 7.065845 8.938821 39 H 9.467808 7.465376 9.520230 5.037388 8.088548 40 H 7.143667 6.519191 7.580893 2.783232 5.628337 41 H 3.371838 5.125042 4.127383 3.185705 4.516307 42 H 3.388287 7.774443 4.645860 6.937068 6.028442 43 H 2.134542 7.864233 3.942686 6.556791 4.534062 44 H 2.799572 5.165052 2.694552 3.631018 2.580165 45 H 4.099088 4.604309 3.798730 2.525936 3.094538 46 H 4.288560 7.319554 6.176978 2.624395 3.062926 47 H 4.442125 8.545722 6.759412 3.894364 2.514835 48 H 3.111802 7.776610 5.647069 3.725747 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304729 0.000000 38 H 4.709155 2.464212 0.000000 39 H 6.294364 4.960114 4.302248 0.000000 40 H 4.753639 4.298166 4.959714 2.479219 0.000000 41 H 8.257426 8.866809 10.172390 7.450292 5.536635 42 H 11.070704 12.231003 13.937845 11.671956 9.566198 43 H 9.655730 11.096971 13.091870 11.581469 9.261028 44 H 5.955919 7.009119 8.973000 8.261266 6.070327 45 H 4.829105 5.474519 7.277487 6.600827 4.538102 46 H 5.804376 6.861115 8.438414 6.353617 4.009437 47 H 5.388454 6.968926 8.867621 7.527683 5.133174 48 H 6.710672 8.105499 9.918316 8.071041 5.680838 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522791 6.479778 6.126901 4.755448 4.377553 47 H 4.896040 6.910783 6.020247 4.915510 4.848514 48 H 3.518274 5.183740 4.622184 4.442337 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359047 0.0722508 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8942224205 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000006 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 73. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000002937 -0.000001232 2 9 -0.000001031 -0.000001328 -0.000000284 3 9 0.000001034 0.000002939 0.000000933 4 8 0.000000394 0.000000925 0.000000249 5 7 -0.000002077 0.000000761 0.000000930 6 7 -0.000002081 0.000001453 0.000001159 7 7 -0.000002968 0.000002216 0.000001776 8 7 0.000000687 -0.000001043 -0.000000686 9 7 0.000001240 0.000001217 0.000000109 10 6 -0.000002631 0.000002239 0.000001702 11 6 -0.000002479 0.000001085 0.000001085 12 6 -0.000001334 -0.000000259 0.000000275 13 6 -0.000000057 -0.000000020 0.000000003 14 6 0.000000507 -0.000001186 -0.000000571 15 6 0.000001879 -0.000000853 -0.000000889 16 6 0.000000216 -0.000001415 -0.000000821 17 6 0.000000092 -0.000002607 -0.000001136 18 6 0.000000395 -0.000001476 -0.000000641 19 6 0.000001288 0.000000721 0.000000122 20 6 0.000000624 -0.000000949 -0.000000484 21 6 0.000000205 -0.000001362 -0.000000648 22 6 0.000000351 -0.000000863 -0.000000482 23 6 0.000000881 0.000000211 -0.000000191 24 6 0.000001367 0.000000688 -0.000000191 25 6 0.000001222 0.000000085 -0.000000302 26 6 0.000000005 0.000000417 0.000000183 27 6 0.000000489 0.000001515 0.000000493 28 6 0.000000580 0.000001833 0.000000606 29 6 0.000000058 0.000001202 0.000000482 30 6 -0.000000467 0.000000091 0.000000148 31 6 -0.000000414 -0.000000282 0.000000043 32 1 -0.000002829 0.000002966 0.000002032 33 1 -0.000002593 0.000000802 0.000001065 34 1 0.000000518 0.000000542 0.000000080 35 1 0.000000130 -0.000001787 -0.000000756 36 1 0.000000066 -0.000003319 -0.000001368 37 1 -0.000000267 -0.000002231 -0.000000877 38 1 0.000000054 -0.000001269 -0.000000537 39 1 0.000001824 0.000001526 0.000000126 40 1 0.000001503 0.000000558 -0.000000230 41 1 0.000000875 0.000002058 0.000000606 42 1 0.000000131 0.000001517 0.000000581 43 1 -0.000000823 -0.000000468 0.000000034 44 1 -0.000001866 -0.000000901 0.000000150 45 1 -0.000001489 -0.000000573 0.000000208 46 1 0.000002274 -0.000000196 -0.000000725 47 1 0.000002308 -0.000001626 -0.000001323 48 1 0.000001965 -0.000000615 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000093 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= -1.36D-12 DEPred=-1.73D-11 R= 7.91D-02 Trust test= 7.91D-02 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.63497785D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37637 0.62363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.897153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963097 7.947267 6.664776 2 9 0 -2.011660 10.803107 2.889801 3 9 0 2.350216 9.529756 -0.057558 4 8 0 1.107016 8.410645 4.441985 5 7 0 1.134267 11.170504 5.057579 6 7 0 2.182646 10.901158 5.861181 7 7 0 2.702114 12.555161 4.412918 8 7 0 -0.483041 7.355960 6.490643 9 7 0 3.712686 4.225281 12.039543 10 6 0 3.095585 11.755620 5.439656 11 6 0 1.462590 12.152678 4.199099 12 6 0 -0.086718 10.392872 5.137877 13 6 0 -0.045012 9.172775 4.182601 14 6 0 -1.330243 8.307891 4.366041 15 6 0 -1.303552 7.079317 3.446876 16 6 0 -1.463227 7.860758 5.798668 17 6 0 -2.194742 7.255802 8.035716 18 6 0 -0.876006 7.013125 7.769625 19 6 0 2.938099 4.698534 11.320632 20 6 0 0.107481 6.424510 8.696820 21 6 0 -0.143018 6.372099 10.074291 22 6 0 0.779582 5.803969 10.938434 23 6 0 1.975789 5.285957 10.427756 24 6 0 2.242456 5.340430 9.055428 25 6 0 1.310225 5.907647 8.199331 26 6 0 0.060972 9.664508 2.744028 27 6 0 1.175170 9.353299 1.965684 28 6 0 1.265660 9.842698 0.671706 29 6 0 0.286409 10.641225 0.103408 30 6 0 -0.830065 10.957744 0.870922 31 6 0 -0.920384 10.467545 2.162858 32 1 0 4.075941 11.808309 5.891446 33 1 0 0.775121 12.536826 3.457822 34 1 0 0.974031 7.975468 5.303705 35 1 0 -2.195519 8.928165 4.118712 36 1 0 -2.751269 7.051230 8.938247 37 1 0 -1.057141 6.792631 10.479301 38 1 0 0.584363 5.766525 12.004067 39 1 0 3.171489 4.937722 8.668021 40 1 0 1.505894 5.947338 7.134072 41 1 0 1.965531 8.736523 2.373443 42 1 0 0.399743 11.002917 -0.911410 43 1 0 -1.629377 11.578554 0.483793 44 1 0 -0.934932 11.038162 4.903624 45 1 0 -0.171345 10.052810 6.171532 46 1 0 -0.415594 6.478925 3.655454 47 1 0 -2.191394 6.465096 3.611103 48 1 0 -1.283101 7.385967 2.398707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828197 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660616 4.226025 4.800400 0.000000 5 N 5.455339 3.838111 5.507741 2.827812 0.000000 6 N 5.987479 5.141100 6.077852 3.061658 1.348118 7 N 7.641869 5.254450 5.409441 4.440967 2.188837 8 N 2.555512 5.213977 7.458664 2.799579 4.384073 9 N 9.343842 12.639371 13.279067 9.057023 10.179989 10 C 7.260310 5.787313 5.977408 4.017289 2.082093 11 C 6.584204 3.950445 5.078064 3.766728 1.345158 12 C 4.072586 2.987899 5.803116 2.416297 1.449815 13 C 4.022223 2.863043 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723212 3.831234 5.624564 2.928057 5.027438 16 C 1.734139 4.173692 7.184934 2.957890 4.272073 17 C 1.716966 6.252786 9.556599 5.014995 5.939401 18 C 2.539540 6.282225 8.832142 4.118086 5.355389 19 C 8.188735 11.525833 12.375359 8.027977 9.185098 20 C 3.984525 7.575245 9.555708 4.800774 6.068181 21 C 4.696679 8.645377 10.901439 6.118915 7.058579 22 C 6.071699 9.877393 11.715810 7.007555 7.969313 23 C 6.755382 10.156744 11.317766 6.807929 8.010920 24 C 6.293537 9.271100 10.030382 5.656792 7.155462 25 C 4.977568 7.949311 9.076203 4.519285 6.131820 26 C 5.240817 2.369273 3.620454 2.355725 2.961841 27 C 6.417448 3.621024 2.346354 2.650530 3.586604 28 C 7.575746 4.072242 1.343883 4.036204 4.584345 29 C 7.801811 3.615427 2.349590 4.946932 5.053990 30 C 6.868882 2.344345 3.607688 4.795048 4.629467 31 C 5.549030 1.353487 4.062822 3.679078 3.618722 32 H 8.065589 6.861427 6.600043 4.739152 3.123391 33 H 6.732227 3.330852 4.886849 4.254891 2.134255 34 H 4.165848 4.768314 5.749159 0.974487 3.208505 35 H 2.834392 2.249318 6.202165 3.358433 4.122745 36 H 2.452841 7.155928 10.634507 6.078713 6.864794 37 H 4.417743 8.636871 11.407337 6.614434 7.305006 38 H 6.771125 10.732024 12.757858 8.028052 8.818110 39 H 7.120639 9.729111 9.894291 5.846591 7.485528 40 H 4.918520 7.346123 8.078746 3.670738 5.633063 41 H 6.582540 4.511701 2.585917 2.263208 3.717506 42 H 8.834267 4.505995 2.589134 5.989904 6.016348 43 H 7.291749 2.556625 4.508636 5.761144 5.359455 44 H 4.094965 2.295665 6.138470 3.359540 2.079135 45 H 3.531357 3.836595 6.740431 2.705965 2.048109 46 H 4.207353 4.672494 5.544703 2.582347 5.136043 47 H 3.480988 4.401240 6.593742 3.918551 5.940806 48 H 4.619176 3.528288 4.881604 3.307206 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480016 6.441571 0.000000 9 N 9.223910 11.339028 7.628602 0.000000 10 C 1.319563 1.359513 5.767855 10.032214 0.000000 11 C 2.201658 1.320655 5.660844 11.374494 2.088853 12 C 2.435474 3.602588 3.348116 10.005381 3.474940 13 C 3.281372 4.363517 2.969805 10.016463 4.256128 14 C 4.615286 5.856740 2.477469 10.048953 5.712044 15 C 5.708670 6.852989 3.164536 10.350947 6.722454 16 C 4.747666 6.427114 1.301697 8.885679 6.006797 17 C 6.097438 8.073851 2.308073 7.753218 7.414543 18 C 5.302293 7.401661 1.381215 6.860056 6.610110 19 C 8.297521 10.464167 6.488059 1.157923 9.187663 20 C 5.691005 7.916364 2.466483 5.385899 6.925217 21 C 6.608433 8.853032 3.731773 4.830890 7.807092 22 C 7.329967 9.584210 4.877063 3.508247 8.427490 23 C 7.240641 9.462936 5.082482 2.596094 8.245704 24 C 6.413149 8.591654 4.250743 3.508572 7.413252 25 C 5.582402 7.775842 2.869325 4.832122 6.708361 26 C 3.968305 4.256371 4.434237 11.372194 4.565965 27 C 4.311122 4.309574 5.216730 11.585257 4.639787 28 C 5.375114 4.839165 6.565199 12.913985 5.453553 29 C 6.067556 5.298175 7.223696 13.977662 6.132609 30 C 5.829435 5.251072 6.683901 13.809443 6.076237 31 C 4.847103 4.747989 5.348172 12.569013 5.340838 32 H 2.099620 2.152030 6.400528 9.769000 1.080735 33 H 3.229964 2.150778 6.133706 12.302723 3.150000 34 H 3.214217 4.975274 1.978806 8.181421 4.336937 35 H 5.108544 6.101513 3.321214 10.943654 6.142896 36 H 6.973794 8.972806 3.350893 7.706279 8.279923 37 H 6.978771 9.172773 4.068947 5.637100 8.202099 38 H 8.164191 10.401730 5.836395 3.487564 9.234013 39 H 6.664738 8.737940 4.893306 3.488212 7.543994 40 H 5.159320 7.245616 2.520730 5.647924 6.255742 41 H 4.110608 4.391356 4.985258 10.809132 4.449004 42 H 7.004076 6.004901 8.298794 14.987966 6.940473 43 H 6.626212 5.929047 7.431462 14.701823 6.849613 44 H 3.264197 3.971169 4.035027 10.905826 4.128819 45 H 2.521366 4.196576 2.733494 9.136703 3.756066 46 H 5.583209 6.871281 2.968507 9.613248 6.584472 47 H 6.623724 7.853548 3.464659 10.531550 7.699702 48 H 6.029651 6.830779 4.169524 11.309002 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435035 2.956861 2.518809 1.506662 2.483359 17 C 7.216308 4.762609 4.810678 3.914174 4.677908 18 C 6.680771 4.355659 4.268652 3.669759 4.344346 19 C 10.414299 8.933166 8.936961 8.922585 9.255040 20 C 7.407950 5.334013 5.287192 4.936580 5.475555 21 C 8.397079 6.366943 6.524217 6.143362 6.765325 22 C 9.283924 7.446809 7.594083 7.342842 7.879683 23 C 9.285009 7.636579 7.628431 7.536996 7.918517 24 C 8.402312 6.804368 6.607861 6.600026 6.859574 25 C 7.417916 5.607244 5.350874 5.237112 5.548916 26 C 3.205114 2.506558 1.523983 2.531169 3.006515 27 C 3.592670 3.568736 2.536957 3.623767 3.675457 28 C 4.221053 4.698755 3.806972 4.768905 4.683875 29 C 4.521347 5.054382 4.348103 5.121334 5.137503 30 C 4.214368 4.367900 3.843128 4.414494 4.679948 31 C 3.558724 3.090519 2.553833 3.112251 3.643571 32 H 3.132448 4.460835 5.181548 6.618656 7.568238 33 H 1.081515 2.856902 3.537621 4.810542 5.839983 34 H 4.348324 2.645095 1.931028 2.509860 3.072179 35 H 4.877059 2.762445 2.165316 1.092984 2.159909 36 H 8.138852 5.719198 5.868642 4.950109 5.679070 37 H 8.632502 6.514159 6.807197 6.304168 7.042579 38 H 10.122833 8.306504 8.554180 8.274279 8.860766 39 H 8.657204 7.268871 6.957051 7.080300 7.202276 40 H 6.864561 5.126791 4.638959 4.612795 4.771770 41 H 3.905904 3.820643 2.739645 3.875087 3.819096 42 H 5.344988 6.099399 5.431038 6.173128 6.106595 43 H 4.867585 5.044416 4.688194 5.085132 5.397143 44 H 2.736168 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188950 46 H 6.001217 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024283 2.501933 3.721219 1.401043 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939351 3.765104 2.455015 2.421146 25 C 4.155702 3.758867 2.487234 3.722156 1.400442 26 C 3.861026 6.236350 5.758853 10.319733 6.777572 27 C 4.886776 7.252661 6.585550 10.596688 7.417949 28 C 6.136827 8.537860 7.935595 11.943998 8.799309 29 C 6.574817 8.974337 8.560678 12.968159 9.573894 30 C 5.854477 8.179303 7.946964 12.750420 9.092518 31 C 4.506565 6.813937 6.585653 11.490614 7.752116 32 H 6.802510 8.040191 7.144447 9.017741 7.252868 33 H 5.688179 7.593841 7.199246 11.311104 8.077949 34 H 2.489653 4.245342 3.229475 7.127361 3.830093 35 H 2.120816 4.259075 4.328702 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734917 2.724660 4.588576 2.160809 38 H 6.861881 5.068449 4.649429 2.673530 3.405619 39 H 6.185298 5.879603 4.636446 2.673579 3.405806 40 H 3.776263 4.027374 2.685755 4.597608 2.150683 41 H 4.924989 7.180651 6.337446 9.864250 6.984473 42 H 7.639959 10.041080 9.638794 13.993261 10.647315 43 H 6.488259 8.719941 8.630994 13.624742 9.850617 44 H 3.343067 5.069849 4.941494 9.816784 6.063065 45 H 2.571591 3.923337 3.505729 8.052958 4.429378 46 H 2.756875 4.791200 4.174177 8.554063 5.068722 47 H 2.695096 4.494712 4.395895 9.427050 5.581308 48 H 3.437674 5.711734 5.399213 10.229446 6.521070 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038303 9.086718 9.048641 7.955519 6.740546 27 C 8.739260 9.657353 9.422894 8.216245 7.123841 28 C 10.121167 11.043247 10.791139 9.566155 8.494218 29 C 10.854877 11.876029 11.752662 10.585991 9.433924 30 C 10.305444 11.423973 11.461896 10.391378 9.153682 31 C 8.942468 10.082141 10.175717 9.154146 7.887160 32 H 8.052837 8.508241 8.217653 7.430068 6.913272 33 H 9.089802 10.064340 10.129002 9.234413 8.167879 34 H 5.155296 6.041804 5.873065 4.756864 3.574012 35 H 6.798172 8.069723 8.394613 7.545769 6.169701 36 H 2.924857 4.245388 5.261169 5.279949 4.283633 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327036 9.130466 8.762332 7.500603 6.509449 42 H 11.934181 12.945739 12.796259 11.610220 10.478375 43 H 11.013359 12.183942 12.307575 11.286195 10.016485 44 H 7.009641 8.170390 8.489770 7.732879 6.498045 45 H 5.364696 6.456025 6.741551 6.029081 4.846585 46 H 6.425509 7.411195 7.280519 6.125448 4.894039 47 H 6.780656 7.934329 8.076048 7.110878 5.798614 48 H 7.825746 8.926607 8.916054 7.805492 6.523649 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533723 5.463804 6.245557 7.015983 7.070927 33 H 3.044622 3.538554 3.906584 3.883844 3.429603 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742937 4.022165 4.969706 5.021674 4.065931 36 H 7.287405 8.326649 9.605400 10.008494 9.166985 37 H 8.326602 9.166347 10.530301 11.147913 10.474764 38 H 10.060642 10.676288 12.062411 12.863793 12.365123 39 H 8.192162 8.270667 9.572462 10.686731 10.632396 40 H 5.931074 6.198563 7.549418 8.541075 8.353917 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347500 3.694304 4.800452 5.516755 5.290106 47 H 4.007644 4.731054 5.656807 5.990283 5.435595 48 H 2.667870 3.178207 3.938812 4.281176 3.911133 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972136 4.165173 0.000000 34 H 4.434431 4.965677 4.924716 0.000000 35 H 2.796609 7.125238 4.720583 3.515378 0.000000 36 H 7.805719 8.861354 8.518348 5.286017 5.201890 37 H 9.093235 8.517862 9.254952 5.684326 6.805402 38 H 11.009689 9.276767 10.904662 7.065842 8.938822 39 H 9.467815 7.465411 9.520249 5.037395 8.088549 40 H 7.143674 6.519221 7.580910 2.783242 5.628338 41 H 3.371838 5.125041 4.127379 3.185704 4.516307 42 H 3.388287 7.774441 4.645856 6.937068 6.028442 43 H 2.134542 7.864232 3.942683 6.556791 4.534061 44 H 2.799573 5.165052 2.694553 3.631019 2.580165 45 H 4.099089 4.604308 3.798731 2.525937 3.094540 46 H 4.288561 7.319554 6.176976 2.624391 3.062927 47 H 4.442126 8.545723 6.759409 3.894361 2.514835 48 H 3.111803 7.776610 5.647066 3.725744 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304732 0.000000 38 H 4.709157 2.464212 0.000000 39 H 6.294362 4.960114 4.302248 0.000000 40 H 4.753637 4.298166 4.959714 2.479219 0.000000 41 H 8.257425 8.866803 10.172386 7.450298 5.536643 42 H 11.070703 12.230999 13.937842 11.671961 9.566203 43 H 9.655729 11.096968 13.091869 11.581474 9.261033 44 H 5.955913 7.009112 8.972999 8.261280 6.070340 45 H 4.829100 5.474512 7.277485 6.600842 4.538118 46 H 5.804379 6.861114 8.438410 6.353605 4.009424 47 H 5.388458 6.968928 8.867620 7.527670 5.133160 48 H 6.710674 8.105498 9.918314 8.071033 5.680830 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522791 6.479779 6.126902 4.755448 4.377552 47 H 4.896040 6.910784 6.020248 4.915510 4.848514 48 H 3.518274 5.183741 4.622185 4.442337 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359048 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8942016175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000003 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000276 -0.000003038 -0.000001276 2 9 -0.000000991 -0.000001308 -0.000000260 3 9 0.000001042 0.000002907 0.000000893 4 8 0.000000405 0.000000819 0.000000276 5 7 -0.000002049 0.000000750 0.000000835 6 7 -0.000002043 0.000001423 0.000001234 7 7 -0.000002952 0.000002148 0.000001709 8 7 0.000000686 -0.000000832 -0.000000722 9 7 0.000001230 0.000001277 0.000000097 10 6 -0.000002600 0.000002235 0.000001659 11 6 -0.000002535 0.000001278 0.000001228 12 6 -0.000001445 -0.000000324 0.000000273 13 6 -0.000000101 0.000000048 0.000000008 14 6 0.000000556 -0.000001145 -0.000000523 15 6 0.000001872 -0.000000869 -0.000000874 16 6 0.000000188 -0.000001438 -0.000000893 17 6 0.000000080 -0.000002621 -0.000001163 18 6 0.000000334 -0.000001586 -0.000000502 19 6 0.000001438 0.000000592 0.000000269 20 6 0.000000651 -0.000000952 -0.000000517 21 6 0.000000184 -0.000001467 -0.000000646 22 6 0.000000209 -0.000000858 -0.000000451 23 6 0.000000801 0.000000289 -0.000000284 24 6 0.000001415 0.000000777 -0.000000278 25 6 0.000001241 0.000000161 -0.000000283 26 6 -0.000000015 0.000000415 0.000000142 27 6 0.000000461 0.000001497 0.000000492 28 6 0.000000548 0.000001845 0.000000646 29 6 0.000000068 0.000001210 0.000000459 30 6 -0.000000438 0.000000120 0.000000167 31 6 -0.000000407 -0.000000324 0.000000057 32 1 -0.000002824 0.000002947 0.000002017 33 1 -0.000002581 0.000000813 0.000001092 34 1 0.000000536 0.000000576 0.000000058 35 1 0.000000139 -0.000001784 -0.000000751 36 1 0.000000067 -0.000003332 -0.000001379 37 1 -0.000000288 -0.000002307 -0.000000879 38 1 0.000000046 -0.000001333 -0.000000539 39 1 0.000001880 0.000001580 0.000000144 40 1 0.000001538 0.000000594 -0.000000215 41 1 0.000000859 0.000002043 0.000000593 42 1 0.000000131 0.000001521 0.000000587 43 1 -0.000000817 -0.000000446 0.000000038 44 1 -0.000001835 -0.000000906 0.000000156 45 1 -0.000001485 -0.000000554 0.000000175 46 1 0.000002256 -0.000000193 -0.000000739 47 1 0.000002305 -0.000001629 -0.000001331 48 1 0.000001964 -0.000000618 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000052 Search for a local minimum. Step number 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= -5.55D-11 DEPred=-1.90D-11 R= 2.92D+00 Trust test= 2.92D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.41060083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74638 0.25362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 -0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 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0.00000 0.00000 -0.00019 D98 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 0.00000 0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.568819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963097 7.947268 6.664776 2 9 0 -2.011660 10.803107 2.889801 3 9 0 2.350214 9.529754 -0.057560 4 8 0 1.107016 8.410645 4.441985 5 7 0 1.134268 11.170502 5.057580 6 7 0 2.182646 10.901156 5.861184 7 7 0 2.702118 12.555157 4.412920 8 7 0 -0.483042 7.355961 6.490643 9 7 0 3.712688 4.225282 12.039542 10 6 0 3.095586 11.755617 5.439660 11 6 0 1.462594 12.152676 4.199099 12 6 0 -0.086718 10.392872 5.137876 13 6 0 -0.045013 9.172775 4.182600 14 6 0 -1.330244 8.307891 4.366041 15 6 0 -1.303553 7.079318 3.446876 16 6 0 -1.463228 7.860758 5.798668 17 6 0 -2.194742 7.255803 8.035717 18 6 0 -0.876007 7.013126 7.769626 19 6 0 2.938100 4.698535 11.320631 20 6 0 0.107481 6.424511 8.696821 21 6 0 -0.143020 6.372094 10.074290 22 6 0 0.779580 5.803964 10.938433 23 6 0 1.975790 5.285958 10.427756 24 6 0 2.242460 5.340438 9.055428 25 6 0 1.310228 5.907655 8.199331 26 6 0 0.060971 9.664508 2.744028 27 6 0 1.175169 9.353298 1.965683 28 6 0 1.265658 9.842696 0.671705 29 6 0 0.286408 10.641223 0.103406 30 6 0 -0.830066 10.957743 0.870921 31 6 0 -0.920385 10.467545 2.162858 32 1 0 4.075941 11.808306 5.891452 33 1 0 0.775127 12.536823 3.457820 34 1 0 0.974031 7.975469 5.303705 35 1 0 -2.195519 8.928166 4.118712 36 1 0 -2.751269 7.051231 8.938248 37 1 0 -1.057147 6.792620 10.479300 38 1 0 0.584358 5.766515 12.004066 39 1 0 3.171495 4.937735 8.668022 40 1 0 1.505899 5.947351 7.134074 41 1 0 1.965530 8.736522 2.373442 42 1 0 0.399741 11.002916 -0.911411 43 1 0 -1.629378 11.578554 0.483793 44 1 0 -0.934931 11.038164 4.903622 45 1 0 -0.171346 10.052811 6.171531 46 1 0 -0.415596 6.478924 3.655454 47 1 0 -2.191396 6.465097 3.611103 48 1 0 -1.283102 7.385967 2.398707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828197 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660616 4.226025 4.800400 0.000000 5 N 5.455339 3.838112 5.507743 2.827811 0.000000 6 N 5.987478 5.141101 6.077857 3.061659 1.348118 7 N 7.641869 5.254453 5.409444 4.440966 2.188837 8 N 2.555512 5.213976 7.458664 2.799579 4.384072 9 N 9.343843 12.639371 13.279067 9.057023 10.179987 10 C 7.260309 5.787315 5.977413 4.017289 2.082093 11 C 6.584206 3.950448 5.078064 3.766726 1.345158 12 C 4.072587 2.987898 5.803116 2.416297 1.449815 13 C 4.022224 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978207 5.882768 2.440606 3.840129 15 C 3.723212 3.831234 5.624564 2.928057 5.027438 16 C 1.734139 4.173691 7.184934 2.957890 4.272072 17 C 1.716966 6.252786 9.556600 5.014995 5.939401 18 C 2.539539 6.282225 8.832143 4.118086 5.355388 19 C 8.188736 11.525833 12.375359 8.027977 9.185096 20 C 3.984525 7.575245 9.555708 4.800774 6.068179 21 C 4.696679 8.645379 10.901441 6.118917 7.058582 22 C 6.071699 9.877395 11.715812 7.007556 7.969315 23 C 6.755382 10.156744 11.317766 6.807928 8.010918 24 C 6.293537 9.271097 10.030380 5.656789 7.155454 25 C 4.977569 7.949308 9.076201 4.519282 6.131812 26 C 5.240817 2.369273 3.620454 2.355725 2.961842 27 C 6.417448 3.621024 2.346354 2.650530 3.586604 28 C 7.575746 4.072242 1.343883 4.036205 4.584346 29 C 7.801811 3.615427 2.349590 4.946932 5.053992 30 C 6.868882 2.344345 3.607688 4.795048 4.629469 31 C 5.549030 1.353487 4.062822 3.679077 3.618724 32 H 8.065588 6.861429 6.600050 4.739153 3.123391 33 H 6.732229 3.330856 4.886845 4.254889 2.134255 34 H 4.165848 4.768314 5.749160 0.974487 3.208503 35 H 2.834392 2.249318 6.202164 3.358433 4.122746 36 H 2.452841 7.155928 10.634508 6.078713 6.864793 37 H 4.417743 8.636874 11.407341 6.614437 7.305012 38 H 6.771126 10.732026 12.757861 8.028055 8.818115 39 H 7.120639 9.729106 9.894287 5.846586 7.485517 40 H 4.918520 7.346117 8.078742 3.670731 5.633050 41 H 6.582540 4.511700 2.585917 2.263208 3.717507 42 H 8.834267 4.505995 2.589134 5.989904 6.016350 43 H 7.291748 2.556625 4.508636 5.761144 5.359457 44 H 4.094968 2.295664 6.138469 3.359540 2.079135 45 H 3.531357 3.836594 6.740432 2.705965 2.048109 46 H 4.207352 4.672494 5.544703 2.582348 5.136043 47 H 3.480988 4.401240 6.593741 3.918551 5.940806 48 H 4.619176 3.528288 4.881603 3.307205 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480013 6.441569 0.000000 9 N 9.223906 11.339023 7.628603 0.000000 10 C 1.319563 1.359513 5.767852 10.032209 0.000000 11 C 2.201658 1.320655 5.660843 11.374490 2.088853 12 C 2.435474 3.602588 3.348116 10.005381 3.474940 13 C 3.281373 4.363517 2.969805 10.016463 4.256129 14 C 4.615286 5.856740 2.477469 10.048953 5.712044 15 C 5.708670 6.852989 3.164536 10.350947 6.722455 16 C 4.747665 6.427113 1.301697 8.885679 6.006796 17 C 6.097435 8.073850 2.308073 7.753219 7.414541 18 C 5.302290 7.401659 1.381215 6.860057 6.610107 19 C 8.297517 10.464161 6.488060 1.157923 9.187657 20 C 5.691001 7.916361 2.466483 5.385899 6.925212 21 C 6.608434 8.853033 3.731774 4.830890 7.807093 22 C 7.329968 9.584210 4.877064 3.508247 8.427489 23 C 7.240636 9.462930 5.082482 2.596094 8.245698 24 C 6.413140 8.591643 4.250743 3.508572 7.413240 25 C 5.582392 7.775831 2.869324 4.832123 6.708349 26 C 3.968307 4.256373 4.434237 11.372194 4.565968 27 C 4.311125 4.309576 5.216730 11.585257 4.639791 28 C 5.375118 4.839168 6.565199 12.913985 5.453558 29 C 6.067560 5.298179 7.223696 13.977662 6.132614 30 C 5.829438 5.251077 6.683901 13.809443 6.076242 31 C 4.847105 4.747992 5.348172 12.569013 5.340841 32 H 2.099620 2.152030 6.400525 9.768993 1.080735 33 H 3.229964 2.150778 6.133705 12.302720 3.150000 34 H 3.214215 4.975271 1.978806 8.181421 4.336935 35 H 5.108544 6.101514 3.321214 10.943654 6.142897 36 H 6.973791 8.972805 3.350893 7.706280 8.279921 37 H 6.978777 9.172779 4.068948 5.637100 8.202104 38 H 8.164194 10.401734 5.836396 3.487564 9.234015 39 H 6.664725 8.737924 4.893305 3.488213 7.543978 40 H 5.159305 7.245600 2.520729 5.647925 6.255726 41 H 4.110612 4.391356 4.985258 10.809132 4.449007 42 H 7.004081 6.004906 8.298794 14.987966 6.940479 43 H 6.626215 5.929052 7.431461 14.701823 6.849617 44 H 3.264196 3.971169 4.035028 10.905827 4.128819 45 H 2.521365 4.196575 2.733493 9.136704 3.756066 46 H 5.583210 6.871280 2.968507 9.613249 6.584472 47 H 6.623725 7.853548 3.464659 10.531551 7.699702 48 H 6.029652 6.830780 4.169524 11.309002 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435035 2.956861 2.518809 1.506662 2.483359 17 C 7.216308 4.762610 4.810678 3.914175 4.677908 18 C 6.680770 4.355659 4.268652 3.669759 4.344346 19 C 10.414295 8.933167 8.936961 8.922586 9.255041 20 C 7.407948 5.334013 5.287192 4.936580 5.475556 21 C 8.397082 6.366947 6.524219 6.143363 6.765325 22 C 9.283925 7.446813 7.594085 7.342843 7.879683 23 C 9.285006 7.636579 7.628431 7.536996 7.918517 24 C 8.402303 6.804364 6.607858 6.600025 6.859575 25 C 7.417907 5.607240 5.350871 5.237111 5.548917 26 C 3.205115 2.506558 1.523983 2.531169 3.006514 27 C 3.592670 3.568737 2.536958 3.623767 3.675456 28 C 4.221054 4.698755 3.806972 4.768905 4.683875 29 C 4.521349 5.054382 4.348103 5.121334 5.137503 30 C 4.214371 4.367900 3.843128 4.414494 4.679948 31 C 3.558726 3.090519 2.553833 3.112251 3.643570 32 H 3.132448 4.460836 5.181549 6.618656 7.568239 33 H 1.081515 2.856902 3.537620 4.810543 5.839983 34 H 4.348322 2.645095 1.931028 2.509860 3.072180 35 H 4.877061 2.762445 2.165316 1.092984 2.159909 36 H 8.138852 5.719198 5.868642 4.950109 5.679070 37 H 8.632509 6.514166 6.807201 6.304170 7.042578 38 H 10.122838 8.306509 8.554183 8.274280 8.860765 39 H 8.657192 7.268865 6.957046 7.080299 7.202277 40 H 6.864547 5.126782 4.638953 4.612793 4.771771 41 H 3.905903 3.820643 2.739645 3.875087 3.819096 42 H 5.344991 6.099399 5.431038 6.173128 6.106594 43 H 4.867588 5.044416 4.688194 5.085132 5.397142 44 H 2.736168 1.091211 2.188949 2.810632 4.234436 45 H 3.312051 1.091443 2.178594 2.765427 4.188950 46 H 6.001217 4.198181 2.769846 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595723 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024283 2.501933 3.721219 1.401043 22 C 5.973088 4.402294 3.774173 2.455048 2.421079 23 C 6.315449 5.195717 4.263978 1.438171 2.789806 24 C 5.539912 4.939352 3.765104 2.455015 2.421146 25 C 4.155701 3.758868 2.487234 3.722157 1.400442 26 C 3.861026 6.236351 5.758853 10.319733 6.777572 27 C 4.886776 7.252661 6.585551 10.596688 7.417949 28 C 6.136827 8.537860 7.935595 11.943998 8.799309 29 C 6.574816 8.974337 8.560678 12.968159 9.573894 30 C 5.854476 8.179303 7.946964 12.750420 9.092518 31 C 4.506565 6.813937 6.585653 11.490613 7.752116 32 H 6.802509 8.040187 7.144443 9.017733 7.252862 33 H 5.688179 7.593842 7.199246 11.311101 8.077948 34 H 2.489654 4.245342 3.229475 7.127361 3.830093 35 H 2.120816 4.259075 4.328702 9.803645 5.703610 36 H 3.488746 1.079877 2.209918 6.601504 2.936582 37 H 4.818106 2.734916 2.724660 4.588576 2.160809 38 H 6.861882 5.068449 4.649429 2.673531 3.405619 39 H 6.185298 5.879604 4.636446 2.673579 3.405806 40 H 3.776262 4.027375 2.685755 4.597609 2.150683 41 H 4.924989 7.180651 6.337446 9.864250 6.984473 42 H 7.639958 10.041080 9.638794 13.993261 10.647315 43 H 6.488259 8.719941 8.630994 13.624742 9.850617 44 H 3.343069 5.069851 4.941495 9.816785 6.063066 45 H 2.571591 3.923337 3.505729 8.052960 4.429378 46 H 2.756875 4.791200 4.174177 8.554063 5.068722 47 H 2.695096 4.494712 4.395896 9.427052 5.581309 48 H 3.437674 5.711734 5.399213 10.229446 6.521070 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038305 9.086720 9.048641 7.955517 6.740543 27 C 8.739263 9.657355 9.422893 8.216242 7.123838 28 C 10.121169 11.043249 10.791139 9.566153 8.494215 29 C 10.854879 11.876031 11.752662 10.585988 9.433921 30 C 10.305446 11.423975 11.461896 10.391375 9.153679 31 C 8.942470 10.082142 10.175716 9.154143 7.887157 32 H 8.052836 8.508239 8.217646 7.430054 6.913259 33 H 9.089805 10.064342 10.129000 9.234405 8.167872 34 H 5.155298 6.041805 5.873064 4.756861 3.574008 35 H 6.798174 8.069724 8.394613 7.545768 6.169700 36 H 2.924856 4.245387 5.261170 5.279950 4.283634 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327038 9.130468 8.762332 7.500601 6.509447 42 H 11.934184 12.945740 12.796259 11.610218 10.478373 43 H 11.013361 12.183943 12.307574 11.286193 10.016482 44 H 7.009646 8.170394 8.489771 7.732876 6.498042 45 H 5.364700 6.456029 6.741552 6.029077 4.846581 46 H 6.425509 7.411194 7.280519 6.125449 4.894041 47 H 6.780655 7.934329 8.076049 7.110880 5.798617 48 H 7.825746 8.926607 8.916054 7.805492 6.523650 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463809 6.245563 7.015990 7.070932 33 H 3.044621 3.538551 3.906581 3.883843 3.429604 34 H 3.199762 3.616802 5.002700 5.884061 5.638998 35 H 2.742937 4.022165 4.969706 5.021674 4.065931 36 H 7.287405 8.326649 9.605400 10.008494 9.166985 37 H 8.326606 9.166351 10.530304 11.147917 10.474768 38 H 10.060645 10.676291 12.062414 12.863796 12.365126 39 H 8.192157 8.270662 9.572457 10.686727 10.632392 40 H 5.931069 6.198558 7.549413 8.541070 8.353912 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990336 4.917403 4.969034 4.034865 45 H 3.457243 4.471195 5.688340 6.113747 5.417498 46 H 3.347500 3.694304 4.800452 5.516755 5.290107 47 H 4.007643 4.731054 5.656806 5.990282 5.435594 48 H 2.667869 3.178206 3.938811 4.281175 3.911132 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972137 4.165173 0.000000 34 H 4.434431 4.965675 4.924714 0.000000 35 H 2.796609 7.125238 4.720585 3.515379 0.000000 36 H 7.805719 8.861350 8.518350 5.286017 5.201890 37 H 9.093239 8.517866 9.254960 5.684330 6.805404 38 H 11.009691 9.276769 10.904668 7.065845 8.938823 39 H 9.467810 7.465393 9.520237 5.037390 8.088547 40 H 7.143668 6.519204 7.580898 2.783235 5.628336 41 H 3.371838 5.125045 4.127375 3.185704 4.516307 42 H 3.388287 7.774448 4.645855 6.937068 6.028441 43 H 2.134542 7.864237 3.942685 6.556791 4.534061 44 H 2.799572 5.165052 2.694554 3.631019 2.580166 45 H 4.099088 4.604308 3.798731 2.525938 3.094539 46 H 4.288561 7.319555 6.176975 2.624393 3.062926 47 H 4.442125 8.545723 6.759410 3.894362 2.514835 48 H 3.111802 7.776611 5.647065 3.725744 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304729 0.000000 38 H 4.709156 2.464212 0.000000 39 H 6.294364 4.960115 4.302248 0.000000 40 H 4.753639 4.298166 4.959714 2.479219 0.000000 41 H 8.257425 8.866807 10.172389 7.450293 5.536637 42 H 11.070703 12.231003 13.937845 11.671957 9.566198 43 H 9.655729 11.096972 13.091872 11.581470 9.261028 44 H 5.955915 7.009120 8.973005 8.261275 6.070333 45 H 4.829100 5.474519 7.277491 6.600837 4.538110 46 H 5.804378 6.861113 8.438409 6.353606 4.009427 47 H 5.388459 6.968926 8.867619 7.527673 5.133165 48 H 6.710675 8.105498 9.918314 8.071033 5.680831 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966339 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522792 6.479779 6.126902 4.755449 4.377552 47 H 4.896040 6.910783 6.020247 4.915511 4.848514 48 H 3.518273 5.183740 4.622184 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359048 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941969086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 -0.000002931 -0.000001236 2 9 -0.000001039 -0.000001310 -0.000000270 3 9 0.000001029 0.000002926 0.000000929 4 8 0.000000422 0.000000893 0.000000235 5 7 -0.000002076 0.000000703 0.000000902 6 7 -0.000002087 0.000001482 0.000001181 7 7 -0.000002930 0.000002217 0.000001752 8 7 0.000000692 -0.000000983 -0.000000525 9 7 0.000001309 0.000001209 0.000000174 10 6 -0.000002602 0.000002200 0.000001649 11 6 -0.000002537 0.000001159 0.000001198 12 6 -0.000001351 -0.000000255 0.000000272 13 6 -0.000000055 -0.000000022 0.000000064 14 6 0.000000567 -0.000001121 -0.000000615 15 6 0.000001848 -0.000000890 -0.000000901 16 6 0.000000334 -0.000001525 -0.000000681 17 6 0.000000171 -0.000002642 -0.000001176 18 6 0.000000441 -0.000001484 -0.000000808 19 6 0.000000930 0.000000912 -0.000000208 20 6 0.000000604 -0.000000919 -0.000000571 21 6 0.000000225 -0.000001423 -0.000000622 22 6 0.000000548 -0.000000954 -0.000000514 23 6 0.000001004 0.000000156 -0.000000101 24 6 0.000001332 0.000000693 0.000000030 25 6 0.000001264 0.000000091 -0.000000274 26 6 0.000000012 0.000000393 0.000000171 27 6 0.000000501 0.000001491 0.000000480 28 6 0.000000549 0.000001860 0.000000595 29 6 0.000000079 0.000001194 0.000000483 30 6 -0.000000442 0.000000104 0.000000148 31 6 -0.000000441 -0.000000266 0.000000000 32 1 -0.000002816 0.000002953 0.000002023 33 1 -0.000002599 0.000000830 0.000001067 34 1 0.000000487 0.000000560 0.000000072 35 1 0.000000109 -0.000001758 -0.000000767 36 1 0.000000029 -0.000003320 -0.000001366 37 1 -0.000000293 -0.000002247 -0.000000865 38 1 0.000000041 -0.000001272 -0.000000573 39 1 0.000001809 0.000001558 0.000000125 40 1 0.000001514 0.000000556 -0.000000206 41 1 0.000000868 0.000002046 0.000000605 42 1 0.000000131 0.000001517 0.000000596 43 1 -0.000000818 -0.000000460 0.000000044 44 1 -0.000001867 -0.000000914 0.000000157 45 1 -0.000001495 -0.000000576 0.000000183 46 1 0.000002278 -0.000000188 -0.000000720 47 1 0.000002305 -0.000001630 -0.000001323 48 1 0.000001963 -0.000000616 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000052 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= 4.64D-11 DEPred=-3.57D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.81792986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95441 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 -0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 0.00000 0.00000 0.00000 0.00000 2.07853 A82 2.05546 -0.00000 0.00000 -0.00000 -0.00000 2.05546 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23654 -0.00000 0.00000 0.00002 0.00002 1.23656 D6 -0.88330 0.00000 0.00000 0.00002 0.00002 -0.88328 D7 -2.98147 -0.00000 0.00000 0.00002 0.00002 -2.98145 D8 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 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0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.232415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963073 7.947328 6.664797 2 9 0 -2.011673 10.803078 2.889778 3 9 0 2.350242 9.529771 -0.057542 4 8 0 1.107027 8.410673 4.442001 5 7 0 1.134238 11.170534 5.057577 6 7 0 2.182610 10.901211 5.861195 7 7 0 2.702077 12.555199 4.412915 8 7 0 -0.483036 7.355951 6.490642 9 7 0 3.712663 4.225190 12.039515 10 6 0 3.095545 11.755677 5.439669 11 6 0 1.462560 12.152700 4.199087 12 6 0 -0.086738 10.392888 5.137870 13 6 0 -0.045010 9.172785 4.182603 14 6 0 -1.330231 8.307884 4.366042 15 6 0 -1.303514 7.079302 3.446889 16 6 0 -1.463217 7.860765 5.798672 17 6 0 -2.194720 7.255859 8.035738 18 6 0 -0.875995 7.013143 7.769633 19 6 0 2.938082 4.698463 11.320611 20 6 0 0.107486 6.424508 8.696822 21 6 0 -0.142984 6.372145 10.074300 22 6 0 0.779609 5.803993 10.938436 23 6 0 1.975779 5.285910 10.427743 24 6 0 2.242418 5.340336 9.055407 25 6 0 1.310194 5.907576 8.199318 26 6 0 0.060976 9.664509 2.744028 27 6 0 1.175184 9.353311 1.965693 28 6 0 1.265676 9.842701 0.671712 29 6 0 0.286417 10.641209 0.103401 30 6 0 -0.830067 10.957717 0.870905 31 6 0 -0.920388 10.467527 2.162845 32 1 0 4.075894 11.808384 5.891470 33 1 0 0.775096 12.536829 3.457796 34 1 0 0.974038 7.975488 5.303715 35 1 0 -2.195513 8.928143 4.118700 36 1 0 -2.751241 7.051311 8.938278 37 1 0 -1.057078 6.792732 10.479320 38 1 0 0.584413 5.766585 12.004075 39 1 0 3.171423 4.937574 8.667990 40 1 0 1.505839 5.947230 7.134053 41 1 0 1.965552 8.736550 2.373462 42 1 0 0.399752 11.002895 -0.911419 43 1 0 -1.629387 11.578512 0.483767 44 1 0 -0.934959 11.038166 4.903606 45 1 0 -0.171369 10.052833 6.171527 46 1 0 -0.415550 6.478923 3.655483 47 1 0 -2.191350 6.465070 3.611114 48 1 0 -1.283056 7.385940 2.398718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828172 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660604 4.226025 4.800401 0.000000 5 N 5.455289 3.838116 5.507741 2.827809 0.000000 6 N 5.987425 5.141106 6.077861 3.061661 1.348118 7 N 7.641818 5.254457 5.409435 4.440960 2.188837 8 N 2.555512 5.213985 7.458664 2.799584 4.384095 9 N 9.343841 12.639396 13.279065 9.057032 10.180056 10 C 7.260256 5.787320 5.977413 4.017287 2.082093 11 C 6.584156 3.950452 5.078053 3.766719 1.345158 12 C 4.072539 2.987901 5.803115 2.416296 1.449815 13 C 4.022204 2.863043 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882770 2.440607 3.840129 15 C 3.723243 3.831236 5.624568 2.928055 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272067 17 C 1.716966 6.252773 9.556596 5.014985 5.939367 18 C 2.539539 6.282226 8.832140 4.118083 5.355388 19 C 8.188734 11.525856 12.375357 8.027985 9.185159 20 C 3.984525 7.575255 9.555706 4.800775 6.068203 21 C 4.696681 8.645376 10.901421 6.118898 7.058565 22 C 6.071701 9.877399 11.715795 7.007543 7.969318 23 C 6.755381 10.156763 11.317764 6.807936 8.010972 24 C 6.293534 9.271129 10.030396 5.656819 7.155551 25 C 4.977565 7.949337 9.076218 4.519315 6.131902 26 C 5.240803 2.369274 3.620454 2.355725 2.961843 27 C 6.417441 3.621024 2.346354 2.650530 3.586604 28 C 7.575739 4.072242 1.343883 4.036205 4.584346 29 C 7.801801 3.615427 2.349590 4.946932 5.053993 30 C 6.868868 2.344345 3.607687 4.795048 4.629472 31 C 5.549013 1.353488 4.062822 3.679078 3.618727 32 H 8.065535 6.861434 6.600053 4.739153 3.123391 33 H 6.732184 3.330860 4.886828 4.254880 2.134256 34 H 4.165836 4.768316 5.749157 0.974487 3.208514 35 H 2.834389 2.249317 6.202164 3.358433 4.122748 36 H 2.452842 7.155912 10.634504 6.078701 6.864749 37 H 4.417747 8.636856 11.407307 6.614401 7.304951 38 H 6.771128 10.732024 12.757833 8.028031 8.818095 39 H 7.120635 9.729150 9.894317 5.846634 7.485652 40 H 4.918513 7.346157 8.078778 3.670797 5.633182 41 H 6.582536 4.511701 2.585917 2.263208 3.717504 42 H 8.834259 4.505995 2.589134 5.989905 6.016352 43 H 7.291732 2.556625 4.508636 5.761144 5.359460 44 H 4.094915 2.295667 6.138468 3.359539 2.079135 45 H 3.531300 3.836596 6.740432 2.705965 2.048109 46 H 4.207382 4.672497 5.544712 2.582346 5.136042 47 H 3.481038 4.401240 6.593745 3.918550 5.940806 48 H 4.619204 3.528293 4.881606 3.307202 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480038 6.441590 0.000000 9 N 9.223988 11.339108 7.628601 0.000000 10 C 1.319563 1.359513 5.767875 10.032300 0.000000 11 C 2.201658 1.320655 5.660863 11.374563 2.088853 12 C 2.435474 3.602588 3.348139 10.005431 3.474939 13 C 3.281375 4.363514 2.969814 10.016480 4.256129 14 C 4.615288 5.856739 2.477466 10.048948 5.712044 15 C 5.708671 6.852986 3.164514 10.350904 6.722453 16 C 4.747660 6.427107 1.301697 8.885677 6.006791 17 C 6.097397 8.073814 2.308074 7.753217 7.414502 18 C 5.302290 7.401659 1.381215 6.860055 6.610106 19 C 8.297593 10.464237 6.488057 1.157923 9.187739 20 C 5.691028 7.916385 2.466482 5.385898 6.925238 21 C 6.608410 8.853011 3.731771 4.830890 7.807067 22 C 7.329968 9.584211 4.877061 3.508247 8.427488 23 C 7.240700 9.462993 5.082480 2.596094 8.245765 24 C 6.413260 8.591756 4.250744 3.508571 7.413366 25 C 5.582501 7.775930 2.869327 4.832121 6.708460 26 C 3.968312 4.256371 4.434242 11.372207 4.565969 27 C 4.311130 4.309570 5.216733 11.585263 4.639791 28 C 5.375123 4.839162 6.565201 12.913989 5.453559 29 C 6.067565 5.298178 7.223699 13.977671 6.132618 30 C 5.829444 5.251079 6.683905 13.809459 6.076247 31 C 4.847110 4.747994 5.348178 12.569031 5.340845 32 H 2.099620 2.152030 6.400548 9.769095 1.080735 33 H 3.229965 2.150778 6.133723 12.302786 3.150000 34 H 3.214232 4.975279 1.978809 8.181430 4.336946 35 H 5.108547 6.101515 3.321216 10.943657 6.142899 36 H 6.973741 8.972758 3.350893 7.706276 8.279869 37 H 6.978700 9.172706 4.068942 5.637101 8.202023 38 H 8.164165 10.401706 5.836392 3.487564 9.233982 39 H 6.664894 8.738087 4.893307 3.488211 7.544160 40 H 5.159468 7.245746 2.520733 5.647924 6.255890 41 H 4.110615 4.391346 4.985258 10.809132 4.449004 42 H 7.004086 6.004905 8.298796 14.987974 6.940483 43 H 6.626221 5.929056 7.431466 14.701842 6.849623 44 H 3.264195 3.971171 4.035050 10.905881 4.128819 45 H 2.521363 4.196576 2.733522 9.136762 3.756065 46 H 5.583210 6.871276 2.968477 9.613192 6.584470 47 H 6.623725 7.853546 3.464633 10.531494 7.699701 48 H 6.029654 6.830777 4.169505 11.308958 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755015 2.547398 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956856 2.518807 1.506662 2.483359 17 C 7.216276 4.762581 4.810666 3.914175 4.677922 18 C 6.680770 4.355661 4.268651 3.669757 4.344337 19 C 10.414361 8.933213 8.936977 8.922580 9.255000 20 C 7.407971 5.334033 5.287198 4.936577 5.475534 21 C 8.397065 6.366936 6.524207 6.143358 6.765314 22 C 9.283929 7.446817 7.594079 7.342837 7.879663 23 C 9.285060 7.636620 7.628444 7.536992 7.918481 24 C 8.402400 6.804436 6.607891 6.600023 6.859527 25 C 7.417994 5.607309 5.350904 5.237110 5.548873 26 C 3.205110 2.506559 1.523983 2.531169 3.006517 27 C 3.592661 3.568736 2.536958 3.623768 3.675460 28 C 4.221046 4.698754 3.806972 4.768906 4.683879 29 C 4.521345 5.054383 4.348103 5.121334 5.137507 30 C 4.214371 4.367901 3.843129 4.414494 4.679952 31 C 3.558726 3.090520 2.553833 3.112251 3.643573 32 H 3.132448 4.460835 5.181550 6.618657 7.568238 33 H 1.081515 2.856902 3.537614 4.810540 5.839978 34 H 4.348328 2.645104 1.931029 2.509855 3.072165 35 H 4.877061 2.762448 2.165317 1.092984 2.159909 36 H 8.138810 5.719162 5.868627 4.950110 5.679089 37 H 8.632448 6.514121 6.807171 6.304162 7.042580 38 H 10.122817 8.306497 8.554168 8.274273 8.860751 39 H 8.657329 7.268962 6.957094 7.080299 7.202219 40 H 6.864674 5.126883 4.639009 4.612794 4.771712 41 H 3.905891 3.820642 2.739645 3.875089 3.819098 42 H 5.344987 6.099400 5.431038 6.173129 6.106599 43 H 4.867590 5.044417 4.688194 5.085132 5.397145 44 H 2.736171 1.091211 2.188949 2.810633 4.234438 45 H 3.312052 1.091443 2.178594 2.765426 4.188949 46 H 6.001212 4.198180 2.769847 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812084 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155702 3.758863 2.487234 3.722156 1.400442 26 C 3.861024 6.236341 5.758851 10.319745 6.777576 27 C 4.886776 7.252655 6.585548 10.596693 7.417949 28 C 6.136827 8.537855 7.935593 11.944002 8.799309 29 C 6.574816 8.974330 8.560677 12.968167 9.573896 30 C 5.854475 8.179294 7.946963 12.750434 9.092523 31 C 4.506563 6.813927 6.585652 11.490630 7.752122 32 H 6.802504 8.040147 7.144441 9.017825 7.252889 33 H 5.688174 7.593814 7.199247 11.311161 8.077969 34 H 2.489650 4.245332 3.229471 7.127369 3.830095 35 H 2.120816 4.259075 4.328703 9.803648 5.703613 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027367 2.685753 4.597608 2.150682 41 H 4.924989 7.180646 6.337443 9.864250 6.984471 42 H 7.639958 10.041074 9.638793 13.993268 10.647317 43 H 6.488257 8.719931 8.630993 13.624758 9.850623 44 H 3.343064 5.069822 4.941498 9.816834 6.063087 45 H 2.571585 3.923301 3.505732 8.053014 4.429404 46 H 2.756874 4.791212 4.174163 8.554010 5.068692 47 H 2.695098 4.494736 4.395887 9.426999 5.581283 48 H 3.437675 5.711746 5.399205 10.229405 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038292 9.086713 9.048651 7.955544 6.740570 27 C 8.739246 9.657342 9.422897 8.216264 7.123861 28 C 10.121153 11.043235 10.791141 9.566173 8.494236 29 C 10.854866 11.876022 11.752668 10.586010 9.433943 30 C 10.305436 11.423971 11.461907 10.391401 9.153703 31 C 8.942462 10.082140 10.175730 9.154171 7.887183 32 H 8.052806 8.508236 8.217720 7.430194 6.913378 33 H 9.089792 10.064347 10.129049 9.234490 8.167947 34 H 5.155281 6.041794 5.873072 4.756890 3.574042 35 H 6.798174 8.069726 8.394615 7.545772 6.169704 36 H 2.924862 4.245390 5.261166 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130451 8.762332 7.500621 6.509468 42 H 11.934170 12.945731 12.796264 11.610238 10.478392 43 H 11.013354 12.183942 12.307588 11.286219 10.016505 44 H 7.009640 8.170403 8.489814 7.732946 6.498106 45 H 5.364690 6.456038 6.741600 6.029159 4.846661 46 H 6.425489 7.411164 7.280470 6.125387 4.893983 47 H 6.780649 7.934310 8.076002 7.110812 5.798553 48 H 7.825733 8.926586 8.916018 7.805446 6.523608 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533730 5.463811 6.245567 7.015995 7.070938 33 H 3.044611 3.538536 3.906566 3.883832 3.429599 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065929 36 H 7.287394 8.326642 9.605394 10.008486 9.166975 37 H 8.326577 9.166319 10.530273 11.147890 10.474744 38 H 10.060629 10.676269 12.062391 12.863778 12.365115 39 H 8.192199 8.270700 9.572492 10.686763 10.632430 40 H 5.931114 6.198602 7.549452 8.541107 8.353949 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917403 4.969034 4.034867 45 H 3.457243 4.471194 5.688341 6.113748 5.417499 46 H 3.347504 3.694310 4.800459 5.516762 5.290112 47 H 4.007645 4.731056 5.656810 5.990285 5.435596 48 H 2.667871 3.178207 3.938814 4.281179 3.911137 31 32 33 34 35 31 C 0.000000 32 H 6.376785 0.000000 33 H 2.972134 4.165174 0.000000 34 H 4.434431 4.965688 4.924716 0.000000 35 H 2.796608 7.125241 4.720586 3.515376 0.000000 36 H 7.805706 8.861296 8.518313 5.286006 5.201891 37 H 9.093215 8.517777 9.254907 5.684296 6.805402 38 H 11.009681 9.276729 10.904652 7.065824 8.938824 39 H 9.467851 7.465598 9.520356 5.037436 8.088553 40 H 7.143709 6.519380 7.581007 2.783304 5.628340 41 H 3.371838 5.125045 4.127359 3.185702 4.516307 42 H 3.388287 7.774454 4.645845 6.937067 6.028440 43 H 2.134542 7.864244 3.942685 6.556791 4.534059 44 H 2.799574 5.165052 2.694559 3.631027 2.580169 45 H 4.099089 4.604307 3.798733 2.525949 3.094541 46 H 4.288565 7.319554 6.176969 2.624373 3.062927 47 H 4.442126 8.545722 6.759406 3.894347 2.514834 48 H 3.111807 7.776611 5.647061 3.725729 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866772 10.172361 7.450330 5.536684 42 H 11.070696 12.230975 13.937827 11.671990 9.566233 43 H 9.655717 11.096950 13.091864 11.581509 9.261063 44 H 5.955878 7.009080 8.972999 8.261367 6.070422 45 H 4.829056 5.474469 7.277481 6.600944 4.538222 46 H 5.804396 6.861107 8.438385 6.353531 4.009350 47 H 5.388491 6.968944 8.867611 7.527587 5.133076 48 H 6.710692 8.105498 9.918298 8.070976 5.680777 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966340 4.506571 0.000000 45 H 4.552398 7.169165 6.066641 1.778082 0.000000 46 H 3.522797 6.479786 6.126907 4.755449 4.377549 47 H 4.896043 6.910786 6.020248 4.915512 4.848513 48 H 3.518272 5.183745 4.622190 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938071936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000018 0.000023 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2212 1205. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2776 2681. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000029 -0.000002969 -0.000001231 2 9 -0.000000930 -0.000001330 -0.000000257 3 9 0.000001079 0.000002899 0.000000887 4 8 0.000000425 0.000000899 0.000000175 5 7 -0.000001990 0.000000813 0.000000842 6 7 -0.000002026 0.000001254 0.000001091 7 7 -0.000002900 0.000002052 0.000001659 8 7 0.000000483 -0.000000834 -0.000000596 9 7 0.000001289 0.000001255 0.000000159 10 6 -0.000002698 0.000002441 0.000001763 11 6 -0.000002498 0.000001280 0.000001268 12 6 -0.000001529 -0.000000283 0.000000309 13 6 -0.000000117 -0.000000085 -0.000000110 14 6 0.000000497 -0.000001064 -0.000000592 15 6 0.000001880 -0.000000847 -0.000000898 16 6 0.000000642 -0.000001586 -0.000000785 17 6 0.000000200 -0.000002671 -0.000001196 18 6 0.000000475 -0.000001560 -0.000000610 19 6 0.000001139 0.000000739 0.000000009 20 6 0.000000653 -0.000000923 -0.000000657 21 6 0.000000191 -0.000001503 -0.000000662 22 6 0.000000375 -0.000000885 -0.000000490 23 6 0.000001014 0.000000185 -0.000000228 24 6 0.000001418 0.000000699 0.000000036 25 6 0.000001105 0.000000274 -0.000000260 26 6 -0.000000029 0.000000395 0.000000210 27 6 0.000000484 0.000001519 0.000000470 28 6 0.000000508 0.000001861 0.000000691 29 6 0.000000130 0.000001167 0.000000444 30 6 -0.000000470 0.000000121 0.000000178 31 6 -0.000000505 -0.000000269 0.000000105 32 1 -0.000002847 0.000002939 0.000002002 33 1 -0.000002597 0.000000787 0.000001092 34 1 0.000000489 0.000000521 0.000000171 35 1 0.000000145 -0.000001719 -0.000000768 36 1 -0.000000022 -0.000003280 -0.000001400 37 1 -0.000000278 -0.000002321 -0.000000872 38 1 0.000000034 -0.000001297 -0.000000559 39 1 0.000001818 0.000001586 0.000000123 40 1 0.000001545 0.000000559 -0.000000200 41 1 0.000000875 0.000002035 0.000000571 42 1 0.000000120 0.000001530 0.000000585 43 1 -0.000000796 -0.000000448 0.000000027 44 1 -0.000001876 -0.000000880 0.000000132 45 1 -0.000001446 -0.000000595 0.000000196 46 1 0.000002283 -0.000000211 -0.000000713 47 1 0.000002285 -0.000001648 -0.000001324 48 1 0.000001944 -0.000000602 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000034 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= -3.32D-11 DEPred=-3.23D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.98397054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.397324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963084 7.947301 6.664788 2 9 0 -2.011666 10.803092 2.889790 3 9 0 2.350230 9.529764 -0.057549 4 8 0 1.107022 8.410659 4.441994 5 7 0 1.134252 11.170520 5.057576 6 7 0 2.182629 10.901188 5.861185 7 7 0 2.702093 12.555183 4.412912 8 7 0 -0.483038 7.355955 6.490643 9 7 0 3.712673 4.225232 12.039529 10 6 0 3.095564 11.755653 5.439659 11 6 0 1.462573 12.152690 4.199090 12 6 0 -0.086727 10.392880 5.137873 13 6 0 -0.045011 9.172780 4.182602 14 6 0 -1.330236 8.307887 4.366042 15 6 0 -1.303532 7.079309 3.446884 16 6 0 -1.463221 7.860762 5.798671 17 6 0 -2.194730 7.255834 8.035728 18 6 0 -0.876001 7.013135 7.769630 19 6 0 2.938089 4.698495 11.320621 20 6 0 0.107483 6.424508 8.696822 21 6 0 -0.143001 6.372120 10.074296 22 6 0 0.779595 5.803978 10.938435 23 6 0 1.975783 5.285931 10.427750 24 6 0 2.242436 5.340382 9.055418 25 6 0 1.310209 5.907611 8.199325 26 6 0 0.060974 9.664508 2.744028 27 6 0 1.175178 9.353304 1.965689 28 6 0 1.265668 9.842700 0.671710 29 6 0 0.286413 10.641217 0.103405 30 6 0 -0.830066 10.957730 0.870914 31 6 0 -0.920386 10.467536 2.162852 32 1 0 4.075917 11.808353 5.891453 33 1 0 0.775105 12.536827 3.457806 34 1 0 0.974035 7.975478 5.303710 35 1 0 -2.195515 8.928154 4.118706 36 1 0 -2.751255 7.051275 8.938264 37 1 0 -1.057110 6.792679 10.479311 38 1 0 0.584387 5.766552 12.004071 39 1 0 3.171455 4.937647 8.668005 40 1 0 1.505866 5.947284 7.134063 41 1 0 1.965542 8.736536 2.373453 42 1 0 0.399747 11.002906 -0.911414 43 1 0 -1.629382 11.578533 0.483780 44 1 0 -0.934946 11.038163 4.903616 45 1 0 -0.171354 10.052822 6.171530 46 1 0 -0.415571 6.478923 3.655471 47 1 0 -2.191370 6.465082 3.611109 48 1 0 -1.283076 7.385952 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828182 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660609 4.226025 4.800401 0.000000 5 N 5.455312 3.838111 5.507739 2.827811 0.000000 6 N 5.987452 5.141101 6.077854 3.061661 1.348118 7 N 7.641842 5.254450 5.409436 4.440965 2.188837 8 N 2.555512 5.213981 7.458664 2.799582 4.384087 9 N 9.343842 12.639384 13.279067 9.057028 10.180027 10 C 7.260282 5.787314 5.977408 4.017290 2.082093 11 C 6.584178 3.950445 5.078057 3.766724 1.345158 12 C 4.072561 2.987899 5.803115 2.416296 1.449815 13 C 4.022213 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723229 3.831236 5.624567 2.928055 5.027438 16 C 1.734138 4.173689 7.184935 2.957890 4.272070 17 C 1.716966 6.252778 9.556598 5.014990 5.939384 18 C 2.539539 6.282225 8.832142 4.118085 5.355390 19 C 8.188734 11.525844 12.375359 8.027981 9.185133 20 C 3.984525 7.575249 9.555708 4.800775 6.068195 21 C 4.696680 8.645377 10.901431 6.118907 7.058576 22 C 6.071700 9.877397 11.715804 7.007550 7.969320 23 C 6.755382 10.156754 11.317766 6.807933 8.010950 24 C 6.293535 9.271114 10.030389 5.656806 7.155510 25 C 4.977567 7.949323 9.076211 4.519300 6.131864 26 C 5.240809 2.369273 3.620454 2.355725 2.961841 27 C 6.417444 3.621024 2.346354 2.650530 3.586602 28 C 7.575742 4.072242 1.343883 4.036205 4.584343 29 C 7.801805 3.615427 2.349590 4.946932 5.053989 30 C 6.868873 2.344345 3.607688 4.795048 4.629467 31 C 5.549020 1.353487 4.062822 3.679077 3.618722 32 H 8.065562 6.861428 6.600045 4.739155 3.123391 33 H 6.732201 3.330852 4.886837 4.254886 2.134255 34 H 4.165841 4.768315 5.749158 0.974487 3.208512 35 H 2.834390 2.249317 6.202164 3.358433 4.122746 36 H 2.452841 7.155918 10.634506 6.078707 6.864771 37 H 4.417746 8.636864 11.407323 6.614419 7.304982 38 H 6.771127 10.732024 12.757847 8.028042 8.818107 39 H 7.120637 9.729129 9.894304 5.846612 7.485593 40 H 4.918516 7.346139 8.078762 3.670767 5.633124 41 H 6.582538 4.511701 2.585917 2.263209 3.717505 42 H 8.834262 4.505995 2.589134 5.989904 6.016347 43 H 7.291739 2.556625 4.508636 5.761144 5.359455 44 H 4.094936 2.295665 6.138470 3.359540 2.079135 45 H 3.531328 3.836596 6.740430 2.705964 2.048109 46 H 4.207368 4.672496 5.544709 2.582346 5.136042 47 H 3.481015 4.401241 6.593744 3.918550 5.940806 48 H 4.619191 3.528292 4.881605 3.307203 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480031 6.441583 0.000000 9 N 9.223955 11.339076 7.628601 0.000000 10 C 1.319563 1.359513 5.767869 10.032266 0.000000 11 C 2.201658 1.320655 5.660855 11.374534 2.088853 12 C 2.435474 3.602588 3.348128 10.005408 3.474940 13 C 3.281374 4.363516 2.969810 10.016472 4.256129 14 C 4.615288 5.856739 2.477468 10.048950 5.712044 15 C 5.708671 6.852987 3.164524 10.350923 6.722454 16 C 4.747665 6.427111 1.301697 8.885678 6.006795 17 C 6.097419 8.073833 2.308074 7.753218 7.414524 18 C 5.302295 7.401663 1.381215 6.860056 6.610112 19 C 8.297563 10.464210 6.488058 1.157923 9.187709 20 C 5.691022 7.916379 2.466482 5.385899 6.925233 21 C 6.608427 8.853027 3.731772 4.830890 7.807086 22 C 7.329974 9.584217 4.877062 3.508247 8.427496 23 C 7.240677 9.462971 5.082481 2.596094 8.245742 24 C 6.413210 8.591711 4.250743 3.508571 7.413316 25 C 5.582456 7.775890 2.869326 4.832122 6.708416 26 C 3.968307 4.256369 4.434240 11.372201 4.565966 27 C 4.311124 4.309571 5.216732 11.585261 4.639788 28 C 5.375116 4.839161 6.565200 12.913988 5.453554 29 C 6.067558 5.298172 7.223698 13.977667 6.132610 30 C 5.829437 5.251071 6.683903 13.809452 6.076239 31 C 4.847104 4.747988 5.348175 12.569023 5.340839 32 H 2.099620 2.152030 6.400543 9.769058 1.080735 33 H 3.229964 2.150778 6.133715 12.302759 3.150000 34 H 3.214227 4.975279 1.978808 8.181426 4.336945 35 H 5.108546 6.101513 3.321215 10.943656 6.142897 36 H 6.973769 8.972782 3.350893 7.706279 8.279898 37 H 6.978742 9.172745 4.068945 5.637100 8.202068 38 H 8.164185 10.401725 5.836394 3.487564 9.234006 39 H 6.664821 8.738019 4.893306 3.488212 7.544084 40 H 5.159398 7.245685 2.520731 5.647925 6.255821 41 H 4.110611 4.391351 4.985259 10.809133 4.449004 42 H 7.004078 6.004899 8.298796 14.987971 6.940474 43 H 6.626213 5.929047 7.431464 14.701833 6.849614 44 H 3.264196 3.971170 4.035038 10.905854 4.128819 45 H 2.521364 4.196576 2.733509 9.136733 3.756065 46 H 5.583211 6.871279 2.968491 9.613218 6.584472 47 H 6.623726 7.853547 3.464645 10.531520 7.699702 48 H 6.029652 6.830777 4.169514 11.308978 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339602 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827207 3.914053 2.551035 1.534591 0.000000 16 C 5.435032 2.956858 2.518807 1.506662 2.483359 17 C 7.216291 4.762594 4.810671 3.914174 4.677915 18 C 6.680772 4.355660 4.268651 3.669758 4.344341 19 C 10.414335 8.933191 8.936970 8.922583 9.255018 20 C 7.407964 5.334024 5.287195 4.936578 5.475544 21 C 8.397077 6.366941 6.524213 6.143360 6.765319 22 C 9.283931 7.446815 7.594082 7.342840 7.879672 23 C 9.285040 7.636601 7.628438 7.536994 7.918497 24 C 8.402360 6.804403 6.607876 6.600024 6.859549 25 C 7.417958 5.607277 5.350889 5.237111 5.548893 26 C 3.205110 2.506558 1.523983 2.531169 3.006516 27 C 3.592665 3.568736 2.536957 3.623768 3.675458 28 C 4.221047 4.698754 3.806972 4.768906 4.683877 29 C 4.521343 5.054382 4.348103 5.121334 5.137506 30 C 4.214366 4.367900 3.843128 4.414494 4.679951 31 C 3.558722 3.090519 2.553833 3.112251 3.643572 32 H 3.132447 4.460835 5.181550 6.618658 7.568239 33 H 1.081515 2.856902 3.537617 4.810539 5.839979 34 H 4.348328 2.645100 1.931029 2.509857 3.072171 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138830 5.719178 5.868634 4.950109 5.679080 37 H 8.632479 6.514142 6.807185 6.304166 7.042579 38 H 10.122830 8.306502 8.554175 8.274276 8.860757 39 H 8.657270 7.268917 6.957072 7.080299 7.202245 40 H 6.864619 5.126836 4.638983 4.612793 4.771739 41 H 3.905898 3.820642 2.739645 3.875088 3.819097 42 H 5.344984 6.099399 5.431038 6.173129 6.106598 43 H 4.867583 5.044416 4.688193 5.085132 5.397145 44 H 2.736169 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765428 4.188950 46 H 6.001215 4.198180 2.769846 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092018 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401042 22 C 5.973087 4.402295 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539911 4.939349 3.765103 2.455015 2.421146 25 C 4.155701 3.758865 2.487234 3.722156 1.400442 26 C 3.861025 6.236345 5.758852 10.319739 6.777574 27 C 4.886776 7.252658 6.585550 10.596691 7.417950 28 C 6.136827 8.537857 7.935595 11.944000 8.799310 29 C 6.574816 8.974333 8.560678 12.968164 9.573895 30 C 5.854475 8.179298 7.946963 12.750427 9.092521 31 C 4.506563 6.813931 6.585652 11.490622 7.752119 32 H 6.802509 8.040172 7.144449 9.017793 7.252885 33 H 5.688175 7.593825 7.199247 11.311136 8.077961 34 H 2.489652 4.245337 3.229473 7.127365 3.830095 35 H 2.120816 4.259075 4.328703 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601503 2.936581 37 H 4.818104 2.734920 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636445 2.673579 3.405806 40 H 3.776262 4.027371 2.685754 4.597608 2.150682 41 H 4.924989 7.180649 6.337445 9.864251 6.984473 42 H 7.639958 10.041077 9.638794 13.993265 10.647317 43 H 6.488257 8.719935 8.630994 13.624750 9.850620 44 H 3.343064 5.069833 4.941495 9.816810 6.063075 45 H 2.571589 3.923319 3.505731 8.052987 4.429391 46 H 2.756875 4.791206 4.174169 8.554034 5.068705 47 H 2.695097 4.494725 4.395891 9.427023 5.581294 48 H 3.437674 5.711740 5.399208 10.229423 6.521058 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038298 9.086716 9.048646 7.955531 6.740558 27 C 8.739254 9.657349 9.422896 8.216255 7.123851 28 C 10.121161 11.043242 10.791141 9.566164 8.494227 29 C 10.854872 11.876026 11.752666 10.586001 9.433933 30 C 10.305441 11.423972 11.461902 10.391389 9.153692 31 C 8.942466 10.082141 10.175724 9.154158 7.887171 32 H 8.052830 8.508248 8.217696 7.430139 6.913332 33 H 9.089800 10.064347 10.129029 9.234454 8.167915 34 H 5.155289 6.041800 5.873069 4.756877 3.574027 35 H 6.798174 8.069725 8.394614 7.545770 6.169702 36 H 2.924860 4.245390 5.261169 5.279946 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327028 9.130460 8.762333 7.500613 6.509459 42 H 11.934177 12.945735 12.796262 11.610229 10.478384 43 H 11.013357 12.183943 12.307582 11.286207 10.016495 44 H 7.009641 8.170397 8.489792 7.732912 6.498075 45 H 5.364695 6.456033 6.741576 6.029120 4.846623 46 H 6.425497 7.411177 7.280492 6.125415 4.894009 47 H 6.780651 7.934318 8.076023 7.110843 5.798582 48 H 7.825739 8.926595 8.916035 7.805467 6.523627 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533725 5.463806 6.245559 7.015985 7.070929 33 H 3.044615 3.538544 3.906573 3.883834 3.429597 34 H 3.199762 3.616802 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287398 8.326645 9.605397 10.008489 9.166978 37 H 8.326591 9.166334 10.530288 11.147903 10.474755 38 H 10.060637 10.676280 12.062402 12.863786 12.365120 39 H 8.192180 8.270684 9.572477 10.686747 10.632413 40 H 5.931094 6.198582 7.549435 8.541090 8.353932 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688339 6.113747 5.417498 46 H 3.347503 3.694308 4.800457 5.516760 5.290111 47 H 4.007644 4.731055 5.656809 5.990284 5.435596 48 H 2.667870 3.178207 3.938813 4.281178 3.911136 31 32 33 34 35 31 C 0.000000 32 H 6.376778 0.000000 33 H 2.972131 4.165173 0.000000 34 H 4.434431 4.965686 4.924718 0.000000 35 H 2.796608 7.125239 4.720582 3.515377 0.000000 36 H 7.805711 8.861327 8.518328 5.286011 5.201890 37 H 9.093226 8.517828 9.254933 5.684312 6.805404 38 H 11.009686 9.276758 10.904661 7.065834 8.938823 39 H 9.467832 7.465514 9.520305 5.037415 8.088550 40 H 7.143690 6.519307 7.580960 2.783272 5.628338 41 H 3.371838 5.125043 4.127369 3.185703 4.516307 42 H 3.388287 7.774443 4.645847 6.937067 6.028440 43 H 2.134542 7.864234 3.942679 6.556791 4.534060 44 H 2.799574 5.165052 2.694556 3.631023 2.580167 45 H 4.099089 4.604307 3.798732 2.525942 3.094542 46 H 4.288564 7.319556 6.176972 2.624381 3.062927 47 H 4.442126 8.545724 6.759406 3.894353 2.514834 48 H 3.111805 7.776610 5.647061 3.725735 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304739 0.000000 38 H 4.709160 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753632 4.298165 4.959714 2.479220 0.000000 41 H 8.257423 8.866789 10.172375 7.450314 5.536663 42 H 11.070698 12.230988 13.937835 11.671976 9.566218 43 H 9.655721 11.096960 13.091867 11.581491 9.261047 44 H 5.955892 7.009097 8.973000 8.261323 6.070380 45 H 4.829077 5.474493 7.277485 6.600892 4.538169 46 H 5.804387 6.861109 8.438395 6.353565 4.009385 47 H 5.388475 6.968935 8.867614 7.527626 5.133116 48 H 6.710684 8.105498 9.918305 8.071002 5.680801 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522795 6.479784 6.126906 4.755448 4.377550 47 H 4.896041 6.910786 6.020248 4.915511 4.848514 48 H 3.518272 5.183744 4.622188 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940498003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000008 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000020 -0.000002884 -0.000001263 2 9 -0.000001043 -0.000001317 -0.000000256 3 9 0.000001059 0.000002916 0.000000911 4 8 0.000000447 0.000000813 0.000000285 5 7 -0.000002011 0.000000750 0.000000808 6 7 -0.000002076 0.000001474 0.000001292 7 7 -0.000002959 0.000002213 0.000001681 8 7 0.000000531 -0.000001009 -0.000000384 9 7 0.000001276 0.000001194 0.000000138 10 6 -0.000002588 0.000002185 0.000001697 11 6 -0.000002582 0.000001201 0.000001187 12 6 -0.000001460 -0.000000300 0.000000291 13 6 -0.000000053 0.000000049 0.000000072 14 6 0.000000565 -0.000001089 -0.000000662 15 6 0.000001830 -0.000000921 -0.000000904 16 6 0.000000427 -0.000001585 -0.000000786 17 6 0.000000331 -0.000002641 -0.000001113 18 6 0.000000497 -0.000001550 -0.000000791 19 6 0.000001358 0.000000682 0.000000205 20 6 0.000000607 -0.000000898 -0.000000610 21 6 0.000000223 -0.000001412 -0.000000757 22 6 0.000000182 -0.000000779 -0.000000379 23 6 0.000000856 0.000000238 -0.000000242 24 6 0.000001350 0.000000715 -0.000000374 25 6 0.000001119 0.000000181 -0.000000251 26 6 -0.000000012 0.000000394 0.000000142 27 6 0.000000493 0.000001505 0.000000493 28 6 0.000000503 0.000001887 0.000000609 29 6 0.000000075 0.000001187 0.000000472 30 6 -0.000000421 0.000000099 0.000000146 31 6 -0.000000393 -0.000000296 -0.000000012 32 1 -0.000002809 0.000002962 0.000002038 33 1 -0.000002562 0.000000810 0.000001074 34 1 0.000000512 0.000000596 0.000000033 35 1 0.000000105 -0.000001750 -0.000000750 36 1 0.000000024 -0.000003290 -0.000001374 37 1 -0.000000240 -0.000002254 -0.000000847 38 1 0.000000076 -0.000001279 -0.000000519 39 1 0.000001870 0.000001499 0.000000135 40 1 0.000001536 0.000000518 -0.000000147 41 1 0.000000868 0.000002056 0.000000609 42 1 0.000000124 0.000001512 0.000000602 43 1 -0.000000828 -0.000000468 0.000000040 44 1 -0.000001826 -0.000000928 0.000000168 45 1 -0.000001496 -0.000000555 0.000000145 46 1 0.000002268 -0.000000183 -0.000000725 47 1 0.000002307 -0.000001626 -0.000001327 48 1 0.000001960 -0.000000621 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000087 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= -1.82D-12 DEPred=-7.40D-12 R= 2.46D-01 Trust test= 2.46D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.89516793D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 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2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 -0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 0.00000 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3.14121 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D30 0.94785 -0.00000 0.00000 -0.00001 -0.00001 0.94784 D31 3.07488 0.00000 0.00000 -0.00001 -0.00001 3.07487 D32 -1.09269 -0.00000 0.00000 -0.00001 -0.00001 -1.09270 D33 3.06851 0.00000 0.00000 -0.00001 -0.00001 3.06850 D34 -1.08765 0.00000 0.00000 -0.00001 -0.00001 -1.08765 D35 1.02797 -0.00000 0.00000 -0.00001 -0.00001 1.02796 D36 -1.10953 -0.00000 0.00000 -0.00001 -0.00001 -1.10954 D37 1.01750 -0.00000 0.00000 -0.00001 -0.00001 1.01749 D38 3.13312 -0.00000 0.00000 -0.00001 -0.00001 3.13311 D39 -1.00977 -0.00000 0.00000 0.00000 0.00000 -1.00977 D40 1.11329 0.00000 0.00000 0.00000 0.00000 1.11330 D41 -3.10512 -0.00000 0.00000 0.00000 0.00000 -3.10512 D42 -3.12546 -0.00000 0.00000 0.00001 0.00001 -3.12545 D43 -1.00239 -0.00000 0.00000 0.00001 0.00001 -1.00239 D44 1.06237 -0.00000 0.00000 0.00000 0.00000 1.06238 D45 1.05333 -0.00000 0.00000 0.00001 0.00001 1.05334 D46 -3.10678 0.00000 0.00000 0.00000 0.00000 -3.10678 D47 -1.04202 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0.00000 0.00794 D84 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00695 D86 3.13931 -0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11651 -0.00000 0.00000 0.00000 0.00000 -3.11651 D88 0.01586 0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D91 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D92 -3.13146 0.00000 0.00000 0.00000 0.00000 -3.13146 D93 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D94 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D95 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D96 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000495 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-8.827683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947413 6.664828 2 9 0 -2.011692 10.803038 2.889747 3 9 0 2.350274 9.529791 -0.057523 4 8 0 1.107042 8.410711 4.442021 5 7 0 1.134200 11.170574 5.057572 6 7 0 2.182562 10.901285 5.861215 7 7 0 2.702029 12.555252 4.412911 8 7 0 -0.483027 7.355938 6.490642 9 7 0 3.712629 4.225062 12.039481 10 6 0 3.095491 11.755757 5.439689 11 6 0 1.462523 12.152728 4.199068 12 6 0 -0.086765 10.392910 5.137859 13 6 0 -0.045007 9.172799 4.182605 14 6 0 -1.330214 8.307875 4.366044 15 6 0 -1.303464 7.079281 3.446909 16 6 0 -1.463201 7.860777 5.798680 17 6 0 -2.194689 7.255941 8.035769 18 6 0 -0.875978 7.013168 7.769645 19 6 0 2.938057 4.698363 11.320585 20 6 0 0.107493 6.424505 8.696826 21 6 0 -0.142941 6.372199 10.074312 22 6 0 0.779641 5.804015 10.938439 23 6 0 1.975766 5.285845 10.427728 24 6 0 2.242370 5.340215 9.055383 25 6 0 1.310156 5.907486 8.199303 26 6 0 0.060981 9.664509 2.744026 27 6 0 1.175203 9.353326 1.965703 28 6 0 1.265695 9.842705 0.671718 29 6 0 0.286424 10.641187 0.103390 30 6 0 -0.830073 10.957679 0.870882 31 6 0 -0.920394 10.467501 2.162826 32 1 0 4.075831 11.808489 5.891507 33 1 0 0.775067 12.536831 3.457756 34 1 0 0.974049 7.975516 5.303729 35 1 0 -2.195506 8.928115 4.118685 36 1 0 -2.751202 7.051428 8.938322 37 1 0 -1.056998 6.792855 10.479344 38 1 0 0.584473 5.766651 12.004084 39 1 0 3.171339 4.937385 8.667951 40 1 0 1.505773 5.947098 7.134032 41 1 0 1.965580 8.736586 2.373486 42 1 0 0.399760 11.002865 -0.911432 43 1 0 -1.629402 11.578454 0.483731 44 1 0 -0.934993 11.038173 4.903579 45 1 0 -0.171402 10.052865 6.171519 46 1 0 -0.415493 6.478920 3.655521 47 1 0 -2.191291 6.465037 3.611131 48 1 0 -1.282998 7.385906 2.398733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828136 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660588 4.226025 4.800402 0.000000 5 N 5.455219 3.838123 5.507741 2.827805 0.000000 6 N 5.987350 5.141113 6.077877 3.061668 1.348118 7 N 7.641748 5.254470 5.409430 4.440951 2.188837 8 N 2.555513 5.213996 7.458665 2.799592 4.384126 9 N 9.343840 12.639433 13.279069 9.057049 10.180151 10 C 7.260181 5.787331 5.977426 4.017288 2.082093 11 C 6.584090 3.950463 5.078039 3.766707 1.345158 12 C 4.072474 2.987902 5.803114 2.416295 1.449815 13 C 4.022178 2.863042 4.882981 1.405451 2.479355 14 C 2.842615 2.978205 5.882772 2.440607 3.840129 15 C 3.723285 3.831237 5.624575 2.928053 5.027437 16 C 1.734137 4.173683 7.184937 2.957888 4.272060 17 C 1.716966 6.252754 9.556592 5.014973 5.939319 18 C 2.539539 6.282226 8.832138 4.118080 5.355388 19 C 8.188733 11.525889 12.375360 8.028001 9.185246 20 C 3.984524 7.575267 9.555705 4.800779 6.068234 21 C 4.696683 8.645377 10.901403 6.118880 7.058553 22 C 6.071702 9.877410 11.715779 7.007532 7.969333 23 C 6.755379 10.156791 11.317766 6.807948 8.011045 24 C 6.293530 9.271168 10.030416 5.656856 7.155670 25 C 4.977561 7.949370 9.076239 4.519354 6.132008 26 C 5.240784 2.369274 3.620454 2.355725 2.961845 27 C 6.417430 3.621025 2.346354 2.650532 3.586603 28 C 7.575730 4.072242 1.343883 4.036206 4.584347 29 C 7.801788 3.615427 2.349589 4.946933 5.053998 30 C 6.868847 2.344345 3.607687 4.795049 4.629478 31 C 5.548988 1.353488 4.062822 3.679078 3.618732 32 H 8.065459 6.861445 6.600074 4.739157 3.123391 33 H 6.732125 3.330870 4.886795 4.254862 2.134256 34 H 4.165819 4.768317 5.749156 0.974486 3.208526 35 H 2.834383 2.249314 6.202164 3.358434 4.122751 36 H 2.452843 7.155887 10.634499 6.078686 6.864688 37 H 4.417752 8.636840 11.407274 6.614363 7.304888 38 H 6.771132 10.732028 12.757808 8.028010 8.818085 39 H 7.120630 9.729201 9.894354 5.846692 7.485815 40 H 4.918505 7.346201 8.078820 3.670871 5.633334 41 H 6.582530 4.511701 2.585917 2.263210 3.717500 42 H 8.834247 4.505995 2.589134 5.989906 6.016356 43 H 7.291708 2.556624 4.508636 5.761144 5.359468 44 H 4.094846 2.295668 6.138464 3.359539 2.079136 45 H 3.531221 3.836595 6.740432 2.705966 2.048108 46 H 4.207421 4.672500 5.544725 2.582346 5.136040 47 H 3.481106 4.401239 6.593751 3.918550 5.940805 48 H 4.619242 3.528297 4.881609 3.307196 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480069 6.441615 0.000000 9 N 9.224100 11.339221 7.628600 0.000000 10 C 1.319563 1.359513 5.767902 10.032422 0.000000 11 C 2.201658 1.320655 5.660889 11.374662 2.088854 12 C 2.435474 3.602588 3.348170 10.005505 3.474939 13 C 3.281381 4.363512 2.969828 10.016508 4.256132 14 C 4.615290 5.856739 2.477464 10.048944 5.712045 15 C 5.708675 6.852984 3.164485 10.350848 6.722455 16 C 4.747651 6.427099 1.301697 8.885677 6.006781 17 C 6.097339 8.073762 2.308074 7.753215 7.414444 18 C 5.302285 7.401655 1.381214 6.860055 6.610099 19 C 8.297694 10.464338 6.488057 1.157923 9.187847 20 C 5.691059 7.916413 2.466482 5.385898 6.925267 21 C 6.608386 8.852991 3.731768 4.830891 7.807040 22 C 7.329976 9.584221 4.877059 3.508248 8.427493 23 C 7.240785 9.463073 5.082479 2.596094 8.245852 24 C 6.413406 8.591891 4.250744 3.508571 7.413517 25 C 5.582631 7.776044 2.869328 4.832121 6.708588 26 C 3.968323 4.256372 4.434250 11.372230 4.565979 27 C 4.311144 4.309566 5.216737 11.585276 4.639802 28 C 5.375138 4.839162 6.565204 12.914001 5.453573 29 C 6.067581 5.298185 7.223703 13.977689 6.132634 30 C 5.829457 5.251091 6.683912 13.809485 6.076263 31 C 4.847121 4.748003 5.348187 12.569060 5.340858 32 H 2.099620 2.152030 6.400574 9.769230 1.080735 33 H 3.229965 2.150778 6.133746 12.302877 3.150000 34 H 3.214252 4.975284 1.978815 8.181447 4.336960 35 H 5.108550 6.101520 3.321220 10.943663 6.142903 36 H 6.973665 8.972689 3.350893 7.706273 8.279792 37 H 6.978615 9.172629 4.068938 5.637103 8.201932 38 H 8.164141 10.401685 5.836389 3.487565 9.233953 39 H 6.665099 8.738279 4.893309 3.488210 7.544378 40 H 5.159658 7.245910 2.520735 5.647925 6.256078 41 H 4.110627 4.391335 4.985262 10.809139 4.449011 42 H 7.004103 6.004913 8.298800 14.987991 6.940501 43 H 6.626233 5.929072 7.431473 14.701872 6.849640 44 H 3.264193 3.971173 4.035083 10.905960 4.128818 45 H 2.521359 4.196575 2.733563 9.136847 3.756062 46 H 5.583214 6.871273 2.968439 9.613119 6.584472 47 H 6.623727 7.853544 3.464600 10.531422 7.699702 48 H 6.029658 6.830776 4.169481 11.308901 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339595 1.550137 0.000000 14 C 4.755013 2.547398 1.559967 0.000000 15 C 5.827203 3.914053 2.551035 1.534590 0.000000 16 C 5.435022 2.956850 2.518804 1.506661 2.483360 17 C 7.216231 4.762542 4.810649 3.914175 4.677941 18 C 6.680769 4.355665 4.268650 3.669755 4.344326 19 C 10.414450 8.933282 8.937002 8.922576 9.254948 20 C 7.408000 5.334063 5.287208 4.936574 5.475506 21 C 8.397054 6.366934 6.524198 6.143353 6.765298 22 C 9.283943 7.446835 7.594079 7.342832 7.879636 23 C 9.285133 7.636679 7.628466 7.536987 7.918434 24 C 8.402517 6.804528 6.607931 6.600020 6.859466 25 C 7.418095 5.607393 5.350943 5.237108 5.548817 26 C 3.205105 2.506558 1.523983 2.531170 3.006520 27 C 3.592649 3.568735 2.536958 3.623770 3.675464 28 C 4.221036 4.698753 3.806973 4.768908 4.683884 29 C 4.521343 5.054382 4.348103 5.121335 5.137512 30 C 4.214375 4.367901 3.843128 4.414494 4.679956 31 C 3.558730 3.090521 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181555 6.618659 7.568242 33 H 1.081515 2.856903 3.537604 4.810536 5.839971 34 H 4.348331 2.645116 1.931032 2.509850 3.072147 35 H 4.877065 2.762450 2.165318 1.092984 2.159909 36 H 8.138751 5.719113 5.868607 4.950111 5.679115 37 H 8.632386 6.514079 6.807142 6.304156 7.042580 38 H 10.122807 8.306497 8.554158 8.274268 8.860731 39 H 8.657491 7.269082 6.957151 7.080296 7.202144 40 H 6.864817 5.127000 4.639071 4.612792 4.771638 41 H 3.905873 3.820640 2.739645 3.875092 3.819103 42 H 5.344985 6.099399 5.431038 6.173130 6.106604 43 H 4.867600 5.044418 4.688193 5.085130 5.397148 44 H 2.736175 1.091211 2.188949 2.810635 4.234440 45 H 3.312053 1.091443 2.178594 2.765425 4.188946 46 H 6.001207 4.198179 2.769848 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169654 1.092017 48 H 5.788064 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227975 0.000000 21 C 4.715928 3.024290 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195714 4.263976 1.438171 2.789804 24 C 5.539910 4.939344 3.765102 2.455015 2.421146 25 C 4.155701 3.758858 2.487232 3.722156 1.400442 26 C 3.861023 6.236329 5.758850 10.319765 6.777583 27 C 4.886777 7.252647 6.585547 10.596705 7.417952 28 C 6.136827 8.537848 7.935591 11.944012 8.799311 29 C 6.574815 8.974321 8.560675 12.968183 9.573900 30 C 5.854472 8.179281 7.946962 12.750457 9.092530 31 C 4.506560 6.813912 6.585652 11.490655 7.752130 32 H 6.802494 8.040085 7.144432 9.017943 7.252916 33 H 5.688168 7.593777 7.199249 11.311242 8.077997 34 H 2.489645 4.245319 3.229467 7.127385 3.830099 35 H 2.120816 4.259074 4.328704 9.803654 5.703616 36 H 3.488746 1.079877 2.209917 6.601497 2.936578 37 H 4.818099 2.734932 2.724660 4.588578 2.160808 38 H 6.861879 5.068457 4.649430 2.673531 3.405619 39 H 6.185298 5.879594 4.636444 2.673578 3.405806 40 H 3.776260 4.027359 2.685750 4.597609 2.150681 41 H 4.924991 7.180640 6.337441 9.864256 6.984471 42 H 7.639957 10.041066 9.638791 13.993282 10.647320 43 H 6.488253 8.719917 8.630993 13.624785 9.850631 44 H 3.343060 5.069785 4.941506 9.816908 6.063121 45 H 2.571577 3.923252 3.505737 8.053093 4.429442 46 H 2.756873 4.791229 4.174145 8.553940 5.068652 47 H 2.695102 4.494770 4.395877 9.426932 5.581250 48 H 3.437675 5.711764 5.399194 10.229352 6.521023 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791580 2.429113 1.399059 0.000000 25 C 2.417252 2.791957 2.407354 1.386972 0.000000 26 C 8.038283 9.086710 9.048667 7.955577 6.740601 27 C 8.739231 9.657332 9.422906 8.216292 7.123888 28 C 10.121138 11.043225 10.791149 9.566198 8.494260 29 C 10.854855 11.876017 11.752681 10.586038 9.433967 30 C 10.305430 11.423972 11.461925 10.391432 9.153730 31 C 8.942457 10.082143 10.175751 9.154205 7.887214 32 H 8.052772 8.508236 8.217813 7.430360 6.913516 33 H 9.089787 10.064365 10.129116 9.234592 8.168035 34 H 5.155264 6.041785 5.873085 4.756926 3.574081 35 H 6.798177 8.069730 8.394620 7.545777 6.169708 36 H 2.924867 4.245393 5.261162 5.279935 4.283618 37 H 1.084667 2.135841 3.386945 3.876037 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875928 39 H 3.875693 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392136 2.145337 1.083807 41 H 8.326998 9.130435 8.762336 7.500646 6.509495 42 H 11.934159 12.945725 12.796275 11.610263 10.478416 43 H 11.013351 12.183947 12.307609 11.286251 10.016533 44 H 7.009646 8.170429 8.489877 7.733035 6.498187 45 H 5.364691 6.456062 6.741671 6.029265 4.846761 46 H 6.425461 7.411123 7.280407 6.125307 4.893910 47 H 6.780639 7.934282 8.075943 7.110728 5.798475 48 H 7.825717 8.926558 8.915972 7.805386 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533743 5.463827 6.245588 7.016017 7.070958 33 H 3.044596 3.538508 3.906538 3.883814 3.429593 34 H 3.199762 3.616800 5.002697 5.884060 5.638997 35 H 2.742936 4.022165 4.969705 5.021671 4.065927 36 H 7.287378 8.326632 9.605385 10.008474 9.166959 37 H 8.326550 9.166287 10.530243 11.147864 10.474722 38 H 10.060618 10.676249 12.062371 12.863765 12.365109 39 H 8.192248 8.270745 9.572533 10.686805 10.632476 40 H 5.931165 6.198652 7.549496 8.541147 8.353989 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746377 3.990332 4.917399 4.969031 4.034865 45 H 3.457244 4.471195 5.688341 6.113748 5.417498 46 H 3.347511 3.694321 4.800471 5.516773 5.290120 47 H 4.007646 4.731060 5.656814 5.990288 5.435597 48 H 2.667872 3.178209 3.938817 4.281184 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376800 0.000000 33 H 2.972130 4.165174 0.000000 34 H 4.434431 4.965704 4.924714 0.000000 35 H 2.796606 7.125245 4.720589 3.515374 0.000000 36 H 7.805688 8.861212 8.518264 5.285991 5.201890 37 H 9.093193 8.517674 9.254860 5.684262 6.805404 38 H 11.009677 9.276690 10.904650 7.065806 8.938829 39 H 9.467900 7.465843 9.520496 5.037491 8.088558 40 H 7.143753 6.519583 7.581129 2.783382 5.628342 41 H 3.371838 5.125058 4.127327 3.185701 4.516308 42 H 3.388287 7.774478 4.645827 6.937066 6.028439 43 H 2.134542 7.864264 3.942688 6.556791 4.534056 44 H 2.799572 5.165050 2.694566 3.631037 2.580173 45 H 4.099089 4.604303 3.798736 2.525965 3.094542 46 H 4.288571 7.319558 6.176960 2.624351 3.062927 47 H 4.442126 8.545725 6.759400 3.894331 2.514832 48 H 3.111811 7.776617 5.647052 3.725709 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304764 0.000000 38 H 4.709169 2.464215 0.000000 39 H 6.294344 4.960116 4.302249 0.000000 40 H 4.753614 4.298164 4.959715 2.479222 0.000000 41 H 8.257413 8.866736 10.172335 7.450375 5.536737 42 H 11.070686 12.230949 13.937813 11.672030 9.566270 43 H 9.655699 11.096932 13.091862 11.581554 9.261101 44 H 5.955829 7.009049 8.973009 8.261482 6.070527 45 H 4.828995 5.474423 7.277486 6.601078 4.538355 46 H 5.804420 6.861097 8.438351 6.353437 4.009256 47 H 5.388536 6.968962 8.867597 7.527480 5.132969 48 H 6.710717 8.105496 9.918276 8.070903 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484640 5.966336 4.506569 0.000000 45 H 4.552399 7.169165 6.066640 1.778082 0.000000 46 H 3.522808 6.479797 6.126914 4.755451 4.377546 47 H 4.896047 6.910789 6.020248 4.915514 4.848510 48 H 3.518272 5.183750 4.622195 4.442343 4.752077 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930791389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000045 0.000040 -0.000043 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2075 1044. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 -0.000002969 -0.000001176 2 9 -0.000000912 -0.000001311 -0.000000272 3 9 0.000001056 0.000002896 0.000000904 4 8 0.000000391 0.000001063 0.000000028 5 7 -0.000002163 0.000000847 0.000000835 6 7 -0.000001958 0.000001174 0.000001050 7 7 -0.000002980 0.000002042 0.000001696 8 7 0.000000386 -0.000000739 -0.000000760 9 7 0.000001300 0.000001286 0.000000181 10 6 -0.000002671 0.000002501 0.000001712 11 6 -0.000002360 0.000001271 0.000001260 12 6 -0.000001556 -0.000000185 0.000000321 13 6 -0.000000101 -0.000000309 -0.000000148 14 6 0.000000480 -0.000001010 -0.000000543 15 6 0.000001865 -0.000000868 -0.000000959 16 6 0.000000869 -0.000001572 -0.000000763 17 6 0.000000203 -0.000002733 -0.000001264 18 6 0.000000475 -0.000001543 -0.000000442 19 6 0.000000918 0.000000828 -0.000000199 20 6 0.000000672 -0.000000924 -0.000000736 21 6 0.000000254 -0.000001597 -0.000000615 22 6 0.000000479 -0.000000916 -0.000000568 23 6 0.000001118 0.000000152 -0.000000203 24 6 0.000001417 0.000000681 0.000000273 25 6 0.000001099 0.000000322 -0.000000187 26 6 0.000000050 0.000000364 0.000000235 27 6 0.000000399 0.000001518 0.000000554 28 6 0.000000558 0.000001852 0.000000630 29 6 0.000000192 0.000001133 0.000000451 30 6 -0.000000546 0.000000131 0.000000254 31 6 -0.000000520 -0.000000233 0.000000078 32 1 -0.000002856 0.000002915 0.000001993 33 1 -0.000002598 0.000000773 0.000001143 34 1 0.000000446 0.000000459 0.000000261 35 1 0.000000175 -0.000001687 -0.000000753 36 1 -0.000000109 -0.000003259 -0.000001435 37 1 -0.000000294 -0.000002345 -0.000000850 38 1 0.000000029 -0.000001276 -0.000000593 39 1 0.000001778 0.000001608 0.000000125 40 1 0.000001580 0.000000542 -0.000000233 41 1 0.000000883 0.000002020 0.000000555 42 1 0.000000123 0.000001543 0.000000568 43 1 -0.000000779 -0.000000436 0.000000015 44 1 -0.000001877 -0.000000889 0.000000159 45 1 -0.000001410 -0.000000638 0.000000207 46 1 0.000002296 -0.000000211 -0.000000695 47 1 0.000002288 -0.000001662 -0.000001321 48 1 0.000001927 -0.000000607 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001259 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 0.000000081 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= 6.68D-11 DEPred=-8.83D-11 R=-7.57D-01 Trust test=-7.57D-01 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.34798702D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56652 0.43348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 -0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 -0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 -0.00000 0.00000 -0.00000 1.86730 A24 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 0.00000 -0.00000 1.90670 A26 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 0.00000 -0.00000 1.89383 A39 1.98791 0.00000 -0.00000 0.00000 -0.00000 1.98791 A40 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 -0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 -0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 -0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.386184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947364 6.664810 2 9 0 -2.011678 10.803063 2.889768 3 9 0 2.350255 9.529780 -0.057534 4 8 0 1.107034 8.410687 4.442009 5 7 0 1.134223 11.170551 5.057573 6 7 0 2.182595 10.901242 5.861196 7 7 0 2.702052 12.555226 4.412907 8 7 0 -0.483032 7.355943 6.490642 9 7 0 3.712648 4.225139 12.039504 10 6 0 3.095523 11.755715 5.439668 11 6 0 1.462539 12.152714 4.199078 12 6 0 -0.086747 10.392895 5.137867 13 6 0 -0.045008 9.172789 4.182604 14 6 0 -1.330223 8.307879 4.366043 15 6 0 -1.303493 7.079293 3.446897 16 6 0 -1.463210 7.860770 5.798675 17 6 0 -2.194708 7.255893 8.035750 18 6 0 -0.875989 7.013152 7.769638 19 6 0 2.938071 4.698422 11.320603 20 6 0 0.107488 6.424505 8.696824 21 6 0 -0.142967 6.372166 10.074305 22 6 0 0.779621 5.804002 10.938438 23 6 0 1.975772 5.285883 10.427738 24 6 0 2.242397 5.340284 9.055398 25 6 0 1.310177 5.907536 8.199312 26 6 0 0.060979 9.664509 2.744028 27 6 0 1.175192 9.353316 1.965698 28 6 0 1.265684 9.842704 0.671716 29 6 0 0.286421 10.641202 0.103399 30 6 0 -0.830068 10.957704 0.870899 31 6 0 -0.920389 10.467518 2.162840 32 1 0 4.075870 11.808433 5.891472 33 1 0 0.775074 12.536832 3.457782 34 1 0 0.974043 7.975496 5.303720 35 1 0 -2.195509 8.928131 4.118694 36 1 0 -2.751226 7.051360 8.938296 37 1 0 -1.057046 6.792782 10.479330 38 1 0 0.584437 5.766614 12.004079 39 1 0 3.171386 4.937493 8.667976 40 1 0 1.505811 5.947172 7.134045 41 1 0 1.965564 8.736563 2.373471 42 1 0 0.399756 11.002886 -0.911422 43 1 0 -1.629391 11.578492 0.483756 44 1 0 -0.934973 11.038165 4.903600 45 1 0 -0.171376 10.052842 6.171525 46 1 0 -0.415526 6.478921 3.655498 47 1 0 -2.191325 6.465056 3.611121 48 1 0 -1.283032 7.385926 2.398724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828155 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660597 4.226025 4.800401 0.000000 5 N 5.455259 3.838114 5.507739 2.827809 0.000000 6 N 5.987398 5.141104 6.077860 3.061665 1.348118 7 N 7.641788 5.254453 5.409430 4.440961 2.188837 8 N 2.555513 5.213989 7.458665 2.799588 4.384111 9 N 9.343841 12.639409 13.279068 9.057039 10.180097 10 C 7.260228 5.787317 5.977411 4.017290 2.082093 11 C 6.584126 3.950447 5.078047 3.766718 1.345158 12 C 4.072511 2.987900 5.803115 2.416295 1.449815 13 C 4.022192 2.863042 4.882981 1.405451 2.479355 14 C 2.842614 2.978206 5.882770 2.440607 3.840129 15 C 3.723260 3.831239 5.624571 2.928054 5.027437 16 C 1.734138 4.173686 7.184935 2.957889 4.272065 17 C 1.716966 6.252763 9.556594 5.014980 5.939349 18 C 2.539539 6.282225 8.832140 4.118083 5.355391 19 C 8.188733 11.525868 12.375360 8.027992 9.185197 20 C 3.984525 7.575258 9.555706 4.800778 6.068219 21 C 4.696682 8.645374 10.901414 6.118891 7.058562 22 C 6.071701 9.877401 11.715789 7.007539 7.969326 23 C 6.755380 10.156773 11.317766 6.807941 8.011005 24 C 6.293532 9.271144 10.030406 5.656835 7.155604 25 C 4.977564 7.949350 9.076228 4.519332 6.131950 26 C 5.240794 2.369274 3.620454 2.355725 2.961841 27 C 6.417435 3.621024 2.346354 2.650531 3.586602 28 C 7.575734 4.072242 1.343883 4.036205 4.584343 29 C 7.801794 3.615427 2.349589 4.946933 5.053990 30 C 6.868857 2.344345 3.607687 4.795048 4.629469 31 C 5.549001 1.353488 4.062822 3.679077 3.618724 32 H 8.065508 6.861431 6.600052 4.739157 3.123391 33 H 6.732153 3.330853 4.886820 4.254877 2.134255 34 H 4.165829 4.768316 5.749157 0.974487 3.208523 35 H 2.834386 2.249316 6.202163 3.358433 4.122748 36 H 2.452842 7.155899 10.634502 6.078696 6.864725 37 H 4.417749 8.636847 11.407294 6.614386 7.304927 38 H 6.771130 10.732022 12.757823 8.028022 8.818092 39 H 7.120633 9.729170 9.894335 5.846659 7.485723 40 H 4.918510 7.346176 8.078798 3.670829 5.633249 41 H 6.582533 4.511701 2.585917 2.263209 3.717503 42 H 8.834253 4.505995 2.589134 5.989905 6.016349 43 H 7.291721 2.556625 4.508636 5.761144 5.359457 44 H 4.094880 2.295667 6.138469 3.359539 2.079135 45 H 3.531269 3.836597 6.740430 2.705963 2.048108 46 H 4.207399 4.672500 5.544717 2.582345 5.136041 47 H 3.481067 4.401242 6.593748 3.918549 5.940805 48 H 4.619220 3.528297 4.881607 3.307199 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480057 6.441605 0.000000 9 N 9.224040 11.339164 7.628600 0.000000 10 C 1.319563 1.359513 5.767893 10.032360 0.000000 11 C 2.201658 1.320655 5.660876 11.374608 2.088853 12 C 2.435474 3.602588 3.348151 10.005459 3.474939 13 C 3.281377 4.363514 2.969820 10.016491 4.256130 14 C 4.615290 5.856738 2.477465 10.048946 5.712045 15 C 5.708673 6.852985 3.164502 10.350882 6.722455 16 C 4.747660 6.427105 1.301697 8.885677 6.006790 17 C 6.097379 8.073796 2.308074 7.753217 7.414484 18 C 5.302295 7.401662 1.381215 6.860055 6.610111 19 C 8.297641 10.464288 6.488057 1.157923 9.187794 20 C 5.691049 7.916404 2.466482 5.385898 6.925260 21 C 6.608408 8.853010 3.731769 4.830890 7.807065 22 C 7.329978 9.584222 4.877060 3.508247 8.427500 23 C 7.240742 9.463035 5.082480 2.596094 8.245812 24 C 6.413327 8.591822 4.250744 3.508571 7.413439 25 C 5.582562 7.775986 2.869327 4.832122 6.708524 26 C 3.968312 4.256368 4.434246 11.372216 4.565969 27 C 4.311130 4.309566 5.216735 11.585269 4.639791 28 C 5.375122 4.839157 6.565202 12.913995 5.453557 29 C 6.067563 5.298171 7.223701 13.977679 6.132614 30 C 5.829442 5.251073 6.683908 13.809469 6.076243 31 C 4.847109 4.747989 5.348181 12.569042 5.340843 32 H 2.099620 2.152030 6.400567 9.769164 1.080735 33 H 3.229964 2.150778 6.133733 12.302827 3.150000 34 H 3.214245 4.975288 1.978812 8.181437 4.336959 35 H 5.108549 6.101514 3.321218 10.943660 6.142900 36 H 6.973717 8.972732 3.350893 7.706276 8.279845 37 H 6.978673 9.172680 4.068940 5.637102 8.201995 38 H 8.164162 10.401704 5.836391 3.487564 9.233980 39 H 6.664985 8.738177 4.893308 3.488211 7.544261 40 H 5.159554 7.245824 2.520734 5.647925 6.255978 41 H 4.110616 4.391344 4.985261 10.809137 4.449005 42 H 7.004084 6.004898 8.298798 14.987981 6.940479 43 H 6.626218 5.929050 7.431469 14.701854 6.849619 44 H 3.264195 3.971171 4.035060 10.905908 4.128819 45 H 2.521361 4.196576 2.733538 9.136790 3.756064 46 H 5.583212 6.871276 2.968461 9.613163 6.584472 47 H 6.623727 7.853545 3.464619 10.531465 7.699702 48 H 6.029654 6.830775 4.169495 11.308935 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339598 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827204 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956852 2.518805 1.506662 2.483360 17 C 7.216257 4.762563 4.810659 3.914175 4.677930 18 C 6.680772 4.355661 4.268651 3.669756 4.344333 19 C 10.414402 8.933239 8.936987 8.922579 9.254979 20 C 7.407987 5.334044 5.287202 4.936576 5.475522 21 C 8.397063 6.366933 6.524203 6.143355 6.765307 22 C 9.283938 7.446822 7.594079 7.342835 7.879652 23 C 9.285095 7.636642 7.628453 7.536990 7.918462 24 C 8.402454 6.804472 6.607907 6.600022 6.859502 25 C 7.418041 5.607342 5.350920 5.237109 5.548850 26 C 3.205106 2.506558 1.523983 2.531169 3.006518 27 C 3.592657 3.568736 2.536958 3.623769 3.675461 28 C 4.221040 4.698754 3.806972 4.768907 4.683881 29 C 4.521339 5.054382 4.348103 5.121334 5.137510 30 C 4.214365 4.367900 3.843128 4.414494 4.679955 31 C 3.558721 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181552 6.618659 7.568240 33 H 1.081515 2.856902 3.537610 4.810536 5.839974 34 H 4.348335 2.645109 1.931030 2.509852 3.072156 35 H 4.877059 2.762449 2.165317 1.092984 2.159909 36 H 8.138785 5.719140 5.868618 4.950110 5.679099 37 H 8.632424 6.514101 6.807159 6.304159 7.042580 38 H 10.122815 8.306494 8.554163 8.274271 8.860743 39 H 8.657403 7.269011 6.957117 7.080298 7.202188 40 H 6.864740 5.126931 4.639035 4.612793 4.771681 41 H 3.905888 3.820641 2.739645 3.875089 3.819099 42 H 5.344980 6.099399 5.431038 6.173129 6.106602 43 H 4.867585 5.044417 4.688193 5.085131 5.397149 44 H 2.736172 1.091211 2.188950 2.810632 4.234438 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001211 4.198179 2.769847 2.164863 1.091992 47 H 6.785711 4.710427 3.502155 2.169655 1.092017 48 H 5.788065 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501933 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455015 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236335 5.758851 10.319753 6.777579 27 C 4.886776 7.252651 6.585548 10.596699 7.417951 28 C 6.136827 8.537851 7.935593 11.944007 8.799311 29 C 6.574815 8.974326 8.560676 12.968174 9.573898 30 C 5.854473 8.179288 7.946962 12.750443 9.092525 31 C 4.506561 6.813920 6.585652 11.490639 7.752125 32 H 6.802504 8.040130 7.144448 9.017888 7.252913 33 H 5.688168 7.593795 7.199247 11.311197 8.077982 34 H 2.489648 4.245327 3.229470 7.127376 3.830098 35 H 2.120816 4.259074 4.328704 9.803651 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734927 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673531 3.405619 39 H 6.185298 5.879597 4.636445 2.673578 3.405806 40 H 3.776262 4.027364 2.685752 4.597609 2.150682 41 H 4.924990 7.180644 6.337443 9.864254 6.984472 42 H 7.639957 10.041070 9.638792 13.993274 10.647318 43 H 6.488255 8.719924 8.630993 13.624768 9.850626 44 H 3.343058 5.069800 4.941496 9.816859 6.063096 45 H 2.571582 3.923281 3.505733 8.053041 4.429417 46 H 2.756874 4.791219 4.174156 8.553982 5.068675 47 H 2.695100 4.494750 4.395883 9.426972 5.581268 48 H 3.437675 5.711753 5.399200 10.229384 6.521038 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038288 9.086711 9.048657 7.955558 6.740583 27 C 8.739240 9.657338 9.422902 8.216277 7.123873 28 C 10.121147 11.043231 10.791145 9.566185 8.494247 29 C 10.854861 11.876019 11.752674 10.586023 9.433954 30 C 10.305433 11.423970 11.461914 10.391414 9.153715 31 C 8.942459 10.082140 10.175738 9.154185 7.887196 32 H 8.052805 8.508250 8.217772 7.430276 6.913448 33 H 9.089790 10.064355 10.129079 9.234536 8.167987 34 H 5.155274 6.041790 5.873078 4.756906 3.574059 35 H 6.798175 8.069727 8.394617 7.545774 6.169706 36 H 2.924865 4.245392 5.261166 5.279940 4.283623 37 H 1.084667 2.135840 3.386945 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327011 9.130445 8.762335 7.500633 6.509481 42 H 11.934165 12.945728 12.796269 11.610250 10.478403 43 H 11.013352 12.183943 12.307596 11.286232 10.016517 44 H 7.009636 8.170408 8.489835 7.732979 6.498136 45 H 5.364687 6.456043 6.741624 6.029198 4.846698 46 H 6.425478 7.411147 7.280445 6.125355 4.893953 47 H 6.780644 7.934298 8.075978 7.110777 5.798521 48 H 7.825726 8.926575 8.916000 7.805422 6.523587 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533730 5.463811 6.245566 7.015992 7.070935 33 H 3.044605 3.538528 3.906557 3.883823 3.429590 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065928 36 H 7.287386 8.326637 9.605390 10.008480 9.166966 37 H 8.326565 9.166306 10.530261 11.147878 10.474734 38 H 10.060623 10.676260 12.062383 12.863772 12.365110 39 H 8.192220 8.270720 9.572511 10.686782 10.632450 40 H 5.931137 6.198624 7.549472 8.541125 8.353967 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347507 3.694314 4.800465 5.516768 5.290117 47 H 4.007646 4.731057 5.656812 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281183 3.911142 31 32 33 34 35 31 C 0.000000 32 H 6.376783 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965701 4.924720 0.000000 35 H 2.796606 7.125242 4.720582 3.515375 0.000000 36 H 7.805697 8.861271 8.518288 5.286000 5.201890 37 H 9.093204 8.517747 9.254886 5.684283 6.805403 38 H 11.009677 9.276726 10.904651 7.065817 8.938825 39 H 9.467872 7.465713 9.520420 5.037459 8.088555 40 H 7.143728 6.519476 7.581063 2.783337 5.628341 41 H 3.371838 5.125047 4.127353 3.185702 4.516306 42 H 3.388287 7.774451 4.645836 6.937066 6.028438 43 H 2.134542 7.864240 3.942677 6.556791 4.534057 44 H 2.799575 5.165051 2.694561 3.631031 2.580169 45 H 4.099090 4.604305 3.798734 2.525953 3.094545 46 H 4.288569 7.319557 6.176966 2.624362 3.062927 47 H 4.442128 8.545725 6.759401 3.894339 2.514833 48 H 3.111810 7.776612 5.647056 3.725719 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304755 0.000000 38 H 4.709167 2.464213 0.000000 39 H 6.294351 4.960115 4.302248 0.000000 40 H 4.753621 4.298165 4.959714 2.479221 0.000000 41 H 8.257417 8.866758 10.172351 7.450351 5.536708 42 H 11.070690 12.230964 13.937820 11.672009 9.566250 43 H 9.655707 11.096941 13.091861 11.581528 9.261080 44 H 5.955851 7.009061 8.972996 8.261411 6.070463 45 H 4.829031 5.474448 7.277478 6.600994 4.538274 46 H 5.804406 6.861103 8.438371 6.353493 4.009312 47 H 5.388509 6.968951 8.867605 7.527543 5.133031 48 H 6.710702 8.105497 9.918289 8.070947 5.680750 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522801 6.479792 6.126911 4.755449 4.377547 47 H 4.896044 6.910789 6.020250 4.915511 4.848513 48 H 3.518271 5.183748 4.622194 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359056 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936370052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000022 -0.000018 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2402 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3142. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000116 -0.000002955 -0.000001236 2 9 -0.000000953 -0.000001334 -0.000000265 3 9 0.000001082 0.000002896 0.000000886 4 8 0.000000483 0.000000802 0.000000239 5 7 -0.000002027 0.000000722 0.000000857 6 7 -0.000002033 0.000001359 0.000001209 7 7 -0.000002848 0.000002107 0.000001736 8 7 0.000000496 -0.000000814 -0.000000716 9 7 0.000001262 0.000001221 0.000000133 10 6 -0.000002658 0.000002372 0.000001639 11 6 -0.000002509 0.000001277 0.000001241 12 6 -0.000001565 -0.000000312 0.000000314 13 6 -0.000000147 0.000000047 0.000000023 14 6 0.000000530 -0.000001092 -0.000000564 15 6 0.000001838 -0.000000890 -0.000000887 16 6 0.000000502 -0.000001622 -0.000000814 17 6 0.000000154 -0.000002596 -0.000001147 18 6 0.000000344 -0.000001600 -0.000000579 19 6 0.000001222 0.000000742 0.000000084 20 6 0.000000688 -0.000000915 -0.000000619 21 6 0.000000194 -0.000001494 -0.000000556 22 6 0.000000307 -0.000000839 -0.000000457 23 6 0.000000928 0.000000217 -0.000000250 24 6 0.000001379 0.000000696 -0.000000096 25 6 0.000001252 0.000000190 -0.000000285 26 6 -0.000000006 0.000000392 0.000000142 27 6 0.000000507 0.000001500 0.000000469 28 6 0.000000477 0.000001888 0.000000659 29 6 0.000000120 0.000001170 0.000000436 30 6 -0.000000429 0.000000111 0.000000169 31 6 -0.000000505 -0.000000265 0.000000065 32 1 -0.000002839 0.000002943 0.000002019 33 1 -0.000002603 0.000000815 0.000001042 34 1 0.000000515 0.000000576 0.000000092 35 1 0.000000145 -0.000001729 -0.000000755 36 1 0.000000015 -0.000003278 -0.000001393 37 1 -0.000000258 -0.000002285 -0.000000872 38 1 0.000000055 -0.000001284 -0.000000559 39 1 0.000001828 0.000001546 0.000000125 40 1 0.000001535 0.000000538 -0.000000195 41 1 0.000000871 0.000002046 0.000000593 42 1 0.000000119 0.000001519 0.000000598 43 1 -0.000000818 -0.000000458 0.000000034 44 1 -0.000001820 -0.000000924 0.000000158 45 1 -0.000001464 -0.000000559 0.000000138 46 1 0.000002265 -0.000000193 -0.000000729 47 1 0.000002303 -0.000001633 -0.000001332 48 1 0.000001950 -0.000000619 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000041 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= -4.05D-11 DEPred=-4.39D-11 R= 9.23D-01 Trust test= 9.23D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.50602609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 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 0.000150 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.166948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947403 6.664823 2 9 0 -2.011687 10.803045 2.889754 3 9 0 2.350269 9.529788 -0.057527 4 8 0 1.107041 8.410703 4.442017 5 7 0 1.134206 11.170567 5.057572 6 7 0 2.182572 10.901272 5.861207 7 7 0 2.702032 12.555247 4.412909 8 7 0 -0.483029 7.355938 6.490641 9 7 0 3.712634 4.225083 12.039488 10 6 0 3.095499 11.755747 5.439680 11 6 0 1.462524 12.152726 4.199072 12 6 0 -0.086760 10.392904 5.137861 13 6 0 -0.045007 9.172795 4.182605 14 6 0 -1.330216 8.307875 4.366043 15 6 0 -1.303472 7.079283 3.446905 16 6 0 -1.463204 7.860774 5.798678 17 6 0 -2.194694 7.255931 8.035764 18 6 0 -0.875982 7.013164 7.769644 19 6 0 2.938061 4.698380 11.320591 20 6 0 0.107491 6.424504 8.696826 21 6 0 -0.142949 6.372189 10.074310 22 6 0 0.779636 5.804012 10.938439 23 6 0 1.975767 5.285855 10.427731 24 6 0 2.242377 5.340233 9.055387 25 6 0 1.310162 5.907499 8.199306 26 6 0 0.060981 9.664509 2.744026 27 6 0 1.175200 9.353323 1.965701 28 6 0 1.265692 9.842705 0.671718 29 6 0 0.286424 10.641192 0.103394 30 6 0 -0.830070 10.957687 0.870888 31 6 0 -0.920392 10.467506 2.162831 32 1 0 4.075842 11.808475 5.891494 33 1 0 0.775064 12.536833 3.457766 34 1 0 0.974048 7.975508 5.303726 35 1 0 -2.195506 8.928118 4.118687 36 1 0 -2.751208 7.051415 8.938316 37 1 0 -1.057012 6.792834 10.479340 38 1 0 0.584463 5.766641 12.004083 39 1 0 3.171352 4.937414 8.667959 40 1 0 1.505783 5.947118 7.134036 41 1 0 1.965576 8.736578 2.373481 42 1 0 0.399759 11.002873 -0.911428 43 1 0 -1.629398 11.578466 0.483739 44 1 0 -0.934988 11.038168 4.903587 45 1 0 -0.171392 10.052856 6.171521 46 1 0 -0.415502 6.478919 3.655514 47 1 0 -2.191300 6.465041 3.611128 48 1 0 -1.283007 7.385910 2.398730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828139 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660590 4.226025 4.800402 0.000000 5 N 5.455227 3.838118 5.507740 2.827807 0.000000 6 N 5.987362 5.141108 6.077870 3.061667 1.348118 7 N 7.641756 5.254461 5.409431 4.440957 2.188837 8 N 2.555512 5.213994 7.458666 2.799591 4.384123 9 N 9.343840 12.639425 13.279070 9.057047 10.180137 10 C 7.260193 5.787323 5.977420 4.017290 2.082093 11 C 6.584096 3.950455 5.078043 3.766713 1.345158 12 C 4.072481 2.987900 5.803114 2.416295 1.449815 13 C 4.022180 2.863042 4.882981 1.405451 2.479355 14 C 2.842615 2.978205 5.882772 2.440607 3.840129 15 C 3.723279 3.831239 5.624574 2.928053 5.027437 16 C 1.734137 4.173683 7.184936 2.957889 4.272061 17 C 1.716966 6.252754 9.556593 5.014974 5.939325 18 C 2.539539 6.282225 8.832139 4.118081 5.355389 19 C 8.188733 11.525882 12.375361 8.027998 9.185233 20 C 3.984525 7.575264 9.555706 4.800779 6.068230 21 C 4.696683 8.645375 10.901407 6.118883 7.058556 22 C 6.071702 9.877406 11.715783 7.007534 7.969331 23 C 6.755380 10.156785 11.317767 6.807946 8.011034 24 C 6.293531 9.271160 10.030414 5.656851 7.155652 25 C 4.977562 7.949364 9.076237 4.519348 6.131992 26 C 5.240785 2.369273 3.620454 2.355725 2.961843 27 C 6.417431 3.621024 2.346354 2.650531 3.586603 28 C 7.575730 4.072242 1.343883 4.036206 4.584345 29 C 7.801788 3.615427 2.349589 4.946933 5.053994 30 C 6.868848 2.344345 3.607687 4.795049 4.629473 31 C 5.548989 1.353488 4.062822 3.679077 3.618728 32 H 8.065471 6.861438 6.600065 4.739158 3.123391 33 H 6.732127 3.330861 4.886806 4.254869 2.134256 34 H 4.165821 4.768316 5.749156 0.974487 3.208527 35 H 2.834383 2.249315 6.202163 3.358433 4.122749 36 H 2.452843 7.155888 10.634500 6.078688 6.864695 37 H 4.417751 8.636841 11.407280 6.614370 7.304900 38 H 6.771131 10.732025 12.757812 8.028013 8.818087 39 H 7.120631 9.729192 9.894350 5.846683 7.485790 40 H 4.918507 7.346193 8.078815 3.670860 5.633311 41 H 6.582530 4.511701 2.585917 2.263210 3.717502 42 H 8.834247 4.505995 2.589134 5.989905 6.016352 43 H 7.291710 2.556625 4.508636 5.761144 5.359462 44 H 4.094850 2.295667 6.138466 3.359539 2.079136 45 H 3.531232 3.836595 6.740431 2.705964 2.048108 46 H 4.207417 4.672501 5.544723 2.582346 5.136041 47 H 3.481098 4.401241 6.593750 3.918549 5.940805 48 H 4.619237 3.528299 4.881608 3.307196 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480069 6.441615 0.000000 9 N 9.224085 11.339209 7.628600 0.000000 10 C 1.319563 1.359513 5.767903 10.032408 0.000000 11 C 2.201658 1.320655 5.660887 11.374649 2.088853 12 C 2.435474 3.602588 3.348165 10.005491 3.474939 13 C 3.281379 4.363513 2.969826 10.016503 4.256132 14 C 4.615290 5.856739 2.477464 10.048944 5.712046 15 C 5.708674 6.852985 3.164489 10.350858 6.722456 16 C 4.747654 6.427101 1.301697 8.885677 6.006784 17 C 6.097350 8.073770 2.308074 7.753216 7.414454 18 C 5.302289 7.401658 1.381215 6.860055 6.610104 19 C 8.297681 10.464327 6.488057 1.157923 9.187836 20 C 5.691058 7.916413 2.466482 5.385898 6.925267 21 C 6.608394 8.852998 3.731769 4.830891 7.807050 22 C 7.329978 9.584223 4.877059 3.508248 8.427498 23 C 7.240775 9.463065 5.082480 2.596094 8.245844 24 C 6.413386 8.591875 4.250744 3.508571 7.413499 25 C 5.582613 7.776031 2.869328 4.832121 6.708573 26 C 3.968318 4.256371 4.434249 11.372226 4.565975 27 C 4.311138 4.309567 5.216737 11.585275 4.639797 28 C 5.375131 4.839160 6.565204 12.914000 5.453567 29 C 6.067573 5.298179 7.223703 13.977687 6.132625 30 C 5.829450 5.251082 6.683911 13.809480 6.076254 31 C 4.847115 4.747997 5.348185 12.569054 5.340851 32 H 2.099620 2.152030 6.400576 9.769217 1.080735 33 H 3.229965 2.150778 6.133744 12.302864 3.150000 34 H 3.214251 4.975288 1.978815 8.181444 4.336962 35 H 5.108550 6.101517 3.321219 10.943662 6.142902 36 H 6.973679 8.972698 3.350893 7.706275 8.279805 37 H 6.978634 9.172644 4.068939 5.637102 8.201952 38 H 8.164148 10.401692 5.836390 3.487565 9.233963 39 H 6.665069 8.738254 4.893309 3.488210 7.544349 40 H 5.159630 7.245890 2.520735 5.647925 6.256054 41 H 4.110623 4.391340 4.985262 10.809139 4.449009 42 H 7.004094 6.004906 8.298800 14.987988 6.940491 43 H 6.626226 5.929061 7.431472 14.701866 6.849630 44 H 3.264194 3.971172 4.035075 10.905943 4.128818 45 H 2.521359 4.196575 2.733555 9.136829 3.756062 46 H 5.583214 6.871276 2.968445 9.613131 6.584473 47 H 6.623728 7.853545 3.464605 10.531434 7.699703 48 H 6.029657 6.830776 4.169484 11.308911 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339597 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827204 3.914053 2.551035 1.534591 0.000000 16 C 5.435023 2.956850 2.518804 1.506661 2.483360 17 C 7.216235 4.762544 4.810651 3.914175 4.677939 18 C 6.680770 4.355662 4.268650 3.669755 4.344329 19 C 10.414438 8.933269 8.936998 8.922577 9.254957 20 C 7.407997 5.334056 5.287206 4.936574 5.475511 21 C 8.397057 6.366933 6.524199 6.143354 6.765301 22 C 9.283942 7.446830 7.594079 7.342833 7.879641 23 C 9.285124 7.636667 7.628462 7.536988 7.918442 24 C 8.402501 6.804511 6.607925 6.600021 6.859476 25 C 7.418082 5.607378 5.350937 5.237108 5.548826 26 C 3.205106 2.506558 1.523983 2.531170 3.006520 27 C 3.592653 3.568735 2.536958 3.623770 3.675464 28 C 4.221038 4.698753 3.806972 4.768907 4.683884 29 C 4.521341 5.054382 4.348103 5.121335 5.137512 30 C 4.214370 4.367900 3.843128 4.414494 4.679956 31 C 3.558726 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181554 6.618660 7.568242 33 H 1.081515 2.856903 3.537607 4.810536 5.839973 34 H 4.348335 2.645114 1.931031 2.509850 3.072149 35 H 4.877063 2.762449 2.165317 1.092984 2.159909 36 H 8.138756 5.719117 5.868609 4.950111 5.679112 37 H 8.632397 6.514084 6.807147 6.304157 7.042581 38 H 10.122810 8.306495 8.554159 8.274269 8.860735 39 H 8.657469 7.269061 6.957141 7.080297 7.202156 40 H 6.864798 5.126980 4.639061 4.612792 4.771650 41 H 3.905881 3.820641 2.739645 3.875091 3.819102 42 H 5.344983 6.099399 5.431038 6.173129 6.106604 43 H 4.867592 5.044417 4.688193 5.085131 5.397150 44 H 2.736174 1.091211 2.188949 2.810633 4.234439 45 H 3.312052 1.091443 2.178594 2.765426 4.188947 46 H 6.001210 4.198179 2.769848 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169655 1.092017 48 H 5.788065 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263976 1.438171 2.789805 24 C 5.539911 4.939345 3.765102 2.455015 2.421146 25 C 4.155701 3.758860 2.487233 3.722156 1.400442 26 C 3.861022 6.236330 5.758850 10.319762 6.777581 27 C 4.886776 7.252648 6.585547 10.596704 7.417952 28 C 6.136827 8.537848 7.935592 11.944011 8.799312 29 C 6.574814 8.974321 8.560676 12.968181 9.573899 30 C 5.854472 8.179282 7.946962 12.750452 9.092528 31 C 4.506560 6.813913 6.585651 11.490650 7.752128 32 H 6.802498 8.040098 7.144439 9.017932 7.252919 33 H 5.688167 7.593778 7.199248 11.311230 8.077993 34 H 2.489646 4.245321 3.229468 7.127382 3.830099 35 H 2.120816 4.259074 4.328704 9.803653 5.703616 36 H 3.488746 1.079877 2.209917 6.601499 2.936579 37 H 4.818100 2.734930 2.724660 4.588577 2.160808 38 H 6.861879 5.068457 4.649430 2.673531 3.405619 39 H 6.185298 5.879595 4.636444 2.673578 3.405806 40 H 3.776261 4.027362 2.685751 4.597609 2.150682 41 H 4.924991 7.180642 6.337443 9.864256 6.984472 42 H 7.639957 10.041066 9.638791 13.993280 10.647320 43 H 6.488253 8.719917 8.630992 13.624780 9.850629 44 H 3.343057 5.069784 4.941500 9.816892 6.063111 45 H 2.571578 3.923257 3.505734 8.053076 4.429433 46 H 2.756874 4.791228 4.174149 8.553952 5.068659 47 H 2.695101 4.494767 4.395880 9.426943 5.581255 48 H 3.437675 5.711762 5.399196 10.229361 6.521027 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399059 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038284 9.086710 9.048664 7.955572 6.740596 27 C 8.739234 9.657334 9.422905 8.216289 7.123885 28 C 10.121141 11.043227 10.791148 9.566195 8.494257 29 C 10.854857 11.876017 11.752679 10.586034 9.433964 30 C 10.305431 11.423971 11.461922 10.391427 9.153726 31 C 8.942457 10.082141 10.175747 9.154200 7.887209 32 H 8.052785 8.508244 8.217806 7.430341 6.913501 33 H 9.089788 10.064362 10.129106 9.234578 8.168023 34 H 5.155268 6.041787 5.873083 4.756921 3.574075 35 H 6.798177 8.069729 8.394620 7.545776 6.169708 36 H 2.924867 4.245394 5.261165 5.279938 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875693 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875727 3.392135 2.145337 1.083807 41 H 8.327003 9.130439 8.762336 7.500644 6.509492 42 H 11.934161 12.945726 12.796274 11.610260 10.478413 43 H 11.013351 12.183945 12.307605 11.286246 10.016528 44 H 7.009641 8.170421 8.489863 7.733017 6.498171 45 H 5.364688 6.456055 6.741655 6.029244 4.846741 46 H 6.425466 7.411130 7.280418 6.125321 4.893922 47 H 6.780641 7.934287 8.075953 7.110742 5.798488 48 H 7.825720 8.926563 8.915980 7.805397 6.523565 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444368 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533737 5.463821 6.245579 7.016006 7.070947 33 H 3.044600 3.538517 3.906546 3.883817 3.429591 34 H 3.199762 3.616800 5.002697 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287379 8.326633 9.605386 10.008475 9.166959 37 H 8.326554 9.166293 10.530248 11.147868 10.474725 38 H 10.060619 10.676252 12.062375 12.863767 12.365108 39 H 8.192240 8.270739 9.572528 10.686799 10.632469 40 H 5.931157 6.198645 7.549490 8.541142 8.353984 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917402 4.969033 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347511 3.694319 4.800470 5.516772 5.290121 47 H 4.007646 4.731059 5.656814 5.990288 5.435598 48 H 2.667873 3.178208 3.938817 4.281185 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376792 0.000000 33 H 2.972127 4.165174 0.000000 34 H 4.434431 4.965706 4.924719 0.000000 35 H 2.796606 7.125244 4.720585 3.515374 0.000000 36 H 7.805688 8.861228 8.518265 5.285994 5.201889 37 H 9.093196 8.517698 9.254866 5.684268 6.805404 38 H 11.009676 9.276704 10.904649 7.065809 8.938828 39 H 9.467892 7.465812 9.520477 5.037482 8.088557 40 H 7.143747 6.519557 7.581112 2.783369 5.628342 41 H 3.371838 5.125055 4.127339 3.185701 4.516307 42 H 3.388287 7.774466 4.645831 6.937066 6.028438 43 H 2.134542 7.864253 3.942682 6.556791 4.534056 44 H 2.799573 5.165051 2.694564 3.631035 2.580171 45 H 4.099089 4.604303 3.798735 2.525961 3.094544 46 H 4.288572 7.319559 6.176963 2.624353 3.062927 47 H 4.442128 8.545726 6.759401 3.894333 2.514832 48 H 3.111812 7.776615 5.647054 3.725711 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709169 2.464214 0.000000 39 H 6.294348 4.960116 4.302248 0.000000 40 H 4.753617 4.298165 4.959714 2.479222 0.000000 41 H 8.257414 8.866743 10.172340 7.450369 5.536730 42 H 11.070686 12.230953 13.937815 11.672025 9.566266 43 H 9.655699 11.096934 13.091861 11.581547 9.261095 44 H 5.955829 7.009050 8.973003 8.261460 6.070508 45 H 4.829002 5.474429 7.277482 6.601052 4.538330 46 H 5.804418 6.861099 8.438357 6.353452 4.009272 47 H 5.388531 6.968960 8.867600 7.527498 5.132987 48 H 6.710714 8.105497 9.918280 8.070915 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484643 5.966339 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522806 6.479797 6.126915 4.755450 4.377546 47 H 4.896046 6.910790 6.020250 4.915512 4.848511 48 H 3.518271 5.183750 4.622197 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8932979421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000018 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2741. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2261 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2368 52. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000153 -0.000002936 -0.000001201 2 9 -0.000000923 -0.000001324 -0.000000289 3 9 0.000001025 0.000002903 0.000000923 4 8 0.000000450 0.000001011 0.000000099 5 7 -0.000001981 0.000000888 0.000000865 6 7 -0.000002044 0.000001267 0.000001080 7 7 -0.000003058 0.000002103 0.000001746 8 7 0.000000499 -0.000000841 -0.000000468 9 7 0.000001304 0.000001281 0.000000179 10 6 -0.000002639 0.000002338 0.000001688 11 6 -0.000002455 0.000001194 0.000001201 12 6 -0.000001369 -0.000000152 0.000000321 13 6 -0.000000150 -0.000000310 -0.000000093 14 6 0.000000511 -0.000000996 -0.000000632 15 6 0.000001820 -0.000000832 -0.000000901 16 6 0.000000768 -0.000001635 -0.000000666 17 6 0.000000244 -0.000002730 -0.000001226 18 6 0.000000595 -0.000001508 -0.000000761 19 6 0.000001007 0.000000790 -0.000000116 20 6 0.000000603 -0.000000912 -0.000000634 21 6 0.000000179 -0.000001499 -0.000000748 22 6 0.000000384 -0.000000898 -0.000000511 23 6 0.000001132 0.000000128 -0.000000204 24 6 0.000001405 0.000000713 0.000000101 25 6 0.000001078 0.000000290 -0.000000242 26 6 0.000000015 0.000000410 0.000000187 27 6 0.000000459 0.000001477 0.000000528 28 6 0.000000600 0.000001843 0.000000579 29 6 0.000000111 0.000001177 0.000000470 30 6 -0.000000497 0.000000109 0.000000266 31 6 -0.000000558 -0.000000191 -0.000000001 32 1 -0.000002820 0.000002919 0.000002006 33 1 -0.000002590 0.000000805 0.000001121 34 1 0.000000434 0.000000490 0.000000212 35 1 0.000000150 -0.000001708 -0.000000762 36 1 -0.000000059 -0.000003288 -0.000001405 37 1 -0.000000281 -0.000002341 -0.000000853 38 1 0.000000020 -0.000001301 -0.000000527 39 1 0.000001827 0.000001603 0.000000122 40 1 0.000001566 0.000000560 -0.000000191 41 1 0.000000877 0.000002015 0.000000582 42 1 0.000000131 0.000001532 0.000000573 43 1 -0.000000778 -0.000000446 0.000000033 44 1 -0.000001924 -0.000000883 0.000000144 45 1 -0.000001465 -0.000000637 0.000000236 46 1 0.000002314 -0.000000220 -0.000000699 47 1 0.000002293 -0.000001650 -0.000001321 48 1 0.000001942 -0.000000609 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000068 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= 3.18D-12 DEPred=-9.17D-12 R=-3.47D-01 Trust test=-3.47D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.17949544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 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2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 -0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 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0.00000 0.02601 D103 0.00051 -0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 0.00000 0.00000 0.00000 0.00000 3.13742 D105 -0.01958 0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.287747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963079 7.947313 6.664791 2 9 0 -2.011665 10.803089 2.889790 3 9 0 2.350235 9.529769 -0.057546 4 8 0 1.107026 8.410660 4.441995 5 7 0 1.134246 11.170525 5.057575 6 7 0 2.182628 10.901195 5.861178 7 7 0 2.702077 12.555197 4.412907 8 7 0 -0.483038 7.355948 6.490641 9 7 0 3.712668 4.225221 12.039529 10 6 0 3.095557 11.755667 5.439649 11 6 0 1.462558 12.152698 4.199090 12 6 0 -0.086729 10.392878 5.137875 13 6 0 -0.045009 9.172779 4.182603 14 6 0 -1.330233 8.307883 4.366041 15 6 0 -1.303524 7.079304 3.446884 16 6 0 -1.463219 7.860761 5.798670 17 6 0 -2.194727 7.255844 8.035731 18 6 0 -0.875999 7.013135 7.769631 19 6 0 2.938085 4.698485 11.320621 20 6 0 0.107482 6.424505 8.696822 21 6 0 -0.142995 6.372132 10.074297 22 6 0 0.779600 5.803989 10.938437 23 6 0 1.975780 5.285924 10.427750 24 6 0 2.242426 5.340358 9.055415 25 6 0 1.310200 5.907590 8.199323 26 6 0 0.060977 9.664508 2.744030 27 6 0 1.175181 9.353307 1.965691 28 6 0 1.265673 9.842703 0.671712 29 6 0 0.286417 10.641219 0.103407 30 6 0 -0.830063 10.957730 0.870915 31 6 0 -0.920384 10.467535 2.162853 32 1 0 4.075911 11.808370 5.891439 33 1 0 0.775084 12.536834 3.457810 34 1 0 0.974037 7.975475 5.303710 35 1 0 -2.195512 8.928148 4.118703 36 1 0 -2.751251 7.051292 8.938268 37 1 0 -1.057096 6.792706 10.479314 38 1 0 0.584398 5.766575 12.004074 39 1 0 3.171437 4.937608 8.668002 40 1 0 1.505852 5.947251 7.134060 41 1 0 1.965547 8.736539 2.373455 42 1 0 0.399752 11.002910 -0.911411 43 1 0 -1.629379 11.578532 0.483781 44 1 0 -0.934952 11.038157 4.903621 45 1 0 -0.171350 10.052818 6.171531 46 1 0 -0.415562 6.478921 3.655473 47 1 0 -2.191361 6.465076 3.611110 48 1 0 -1.283069 7.385947 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828175 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660607 4.226025 4.800400 0.000000 5 N 5.455300 3.838105 5.507737 2.827813 0.000000 6 N 5.987446 5.141095 6.077844 3.061660 1.348118 7 N 7.641829 5.254438 5.409431 4.440970 2.188837 8 N 2.555513 5.213982 7.458665 2.799584 4.384094 9 N 9.343842 12.639385 13.279069 9.057030 10.180039 10 C 7.260275 5.787305 5.977397 4.017292 2.082093 11 C 6.584163 3.950434 5.078058 3.766730 1.345158 12 C 4.072548 2.987898 5.803115 2.416296 1.449815 13 C 4.022208 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440607 3.840129 15 C 3.723236 3.831239 5.624568 2.928055 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272070 17 C 1.716966 6.252773 9.556597 5.014988 5.939377 18 C 2.539539 6.282223 8.832142 4.118085 5.355392 19 C 8.188735 11.525846 12.375361 8.027983 9.185144 20 C 3.984525 7.575249 9.555708 4.800776 6.068201 21 C 4.696680 8.645371 10.901427 6.118903 7.058570 22 C 6.071700 9.877393 11.715800 7.007546 7.969318 23 C 6.755382 10.156755 11.317768 6.807934 8.010960 24 C 6.293535 9.271120 10.030397 5.656814 7.155532 25 C 4.977566 7.949329 9.076218 4.519309 6.131886 26 C 5.240805 2.369273 3.620454 2.355725 2.961838 27 C 6.417441 3.621024 2.346354 2.650530 3.586601 28 C 7.575739 4.072242 1.343883 4.036205 4.584340 29 C 7.801801 3.615427 2.349590 4.946932 5.053984 30 C 6.868868 2.344345 3.607688 4.795048 4.629461 31 C 5.549014 1.353488 4.062822 3.679077 3.618717 32 H 8.065557 6.861419 6.600030 4.739156 3.123391 33 H 6.732183 3.330839 4.886846 4.254893 2.134255 34 H 4.165839 4.768315 5.749158 0.974487 3.208519 35 H 2.834388 2.249318 6.202163 3.358432 4.122745 36 H 2.452841 7.155911 10.634505 6.078705 6.864761 37 H 4.417746 8.636854 11.407315 6.614410 7.304967 38 H 6.771127 10.732017 12.757840 8.028036 8.818098 39 H 7.120637 9.729139 9.894316 5.846624 7.485625 40 H 4.918516 7.346150 8.078776 3.670785 5.633158 41 H 6.582536 4.511701 2.585917 2.263209 3.717505 42 H 8.834259 4.505995 2.589134 5.989904 6.016342 43 H 7.291733 2.556625 4.508636 5.761144 5.359448 44 H 4.094915 2.295666 6.138474 3.359540 2.079135 45 H 3.531317 3.836599 6.740428 2.705960 2.048109 46 H 4.207376 4.672499 5.544711 2.582345 5.136043 47 H 3.481026 4.401245 6.593746 3.918549 5.940806 48 H 4.619197 3.528296 4.881607 3.307202 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480042 6.441593 0.000000 9 N 9.223973 11.339099 7.628601 0.000000 10 C 1.319563 1.359513 5.767881 10.032291 0.000000 11 C 2.201658 1.320655 5.660862 11.374550 2.088853 12 C 2.435474 3.602588 3.348131 10.005411 3.474939 13 C 3.281372 4.363516 2.969812 10.016474 4.256128 14 C 4.615289 5.856739 2.477467 10.048950 5.712045 15 C 5.708671 6.852988 3.164520 10.350919 6.722454 16 C 4.747668 6.427111 1.301697 8.885678 6.006798 17 C 6.097418 8.073827 2.308074 7.753218 7.414523 18 C 5.302302 7.401667 1.381215 6.860056 6.610120 19 C 8.297581 10.464231 6.488058 1.157923 9.187733 20 C 5.691034 7.916390 2.466482 5.385899 6.925247 21 C 6.608427 8.853026 3.731771 4.830890 7.807088 22 C 7.329977 9.584220 4.877061 3.508247 8.427502 23 C 7.240693 9.462990 5.082481 2.596094 8.245764 24 C 6.413240 8.591745 4.250744 3.508572 7.413352 25 C 5.582486 7.775921 2.869326 4.832122 6.708450 26 C 3.968301 4.256365 4.434241 11.372203 4.565959 27 C 4.311117 4.309568 5.216733 11.585263 4.639781 28 C 5.375106 4.839154 6.565201 12.913990 5.453543 29 C 6.067547 5.298161 7.223699 13.977669 6.132596 30 C 5.829427 5.251058 6.683904 13.809454 6.076226 31 C 4.847097 4.747978 5.348176 12.569025 5.340829 32 H 2.099620 2.152030 6.400556 9.769089 1.080735 33 H 3.229964 2.150778 6.133719 12.302772 3.150000 34 H 3.214234 4.975290 1.978809 8.181428 4.336955 35 H 5.108547 6.101509 3.321216 10.943656 6.142896 36 H 6.973766 8.972773 3.350893 7.706279 8.279894 37 H 6.978731 9.172731 4.068943 5.637100 8.202057 38 H 8.164180 10.401720 5.836392 3.487564 9.234003 39 H 6.664861 8.738066 4.893307 3.488212 7.544133 40 H 5.159440 7.245729 2.520733 5.647925 6.255868 41 H 4.110605 4.391354 4.985260 10.809135 4.449000 42 H 7.004067 6.004886 8.298797 14.987973 6.940459 43 H 6.626204 5.929031 7.431465 14.701835 6.849600 44 H 3.264196 3.971169 4.035037 10.905854 4.128819 45 H 2.521365 4.196576 2.733511 9.136732 3.756066 46 H 5.583210 6.871281 2.968486 9.613212 6.584473 47 H 6.623726 7.853547 3.464639 10.531513 7.699702 48 H 6.029651 6.830776 4.169511 11.308974 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435030 2.956855 2.518806 1.506662 2.483360 17 C 7.216282 4.762584 4.810668 3.914174 4.677919 18 C 6.680773 4.355657 4.268651 3.669758 4.344340 19 C 10.414350 8.933194 8.936971 8.922582 9.255014 20 C 7.407970 5.334023 5.287196 4.936578 5.475541 21 C 8.397071 6.366932 6.524208 6.143358 6.765318 22 C 9.283930 7.446808 7.594078 7.342838 7.879670 23 C 9.285052 7.636603 7.628440 7.536993 7.918493 24 C 8.402385 6.804414 6.607883 6.600025 6.859542 25 C 7.417982 5.607288 5.350896 5.237112 5.548886 26 C 3.205108 2.506558 1.523983 2.531169 3.006517 27 C 3.592666 3.568736 2.536957 3.623768 3.675459 28 C 4.221046 4.698754 3.806972 4.768906 4.683879 29 C 4.521337 5.054382 4.348103 5.121334 5.137508 30 C 4.214357 4.367899 3.843128 4.414495 4.679954 31 C 3.558714 3.090519 2.553833 3.112251 3.643575 32 H 3.132447 4.460835 5.181549 6.618658 7.568239 33 H 1.081515 2.856901 3.537618 4.810537 5.839980 34 H 4.348337 2.645102 1.931029 2.509856 3.072167 35 H 4.877055 2.762447 2.165316 1.092984 2.159909 36 H 8.138817 5.719167 5.868629 4.950109 5.679084 37 H 8.632462 6.514125 6.807176 6.304163 7.042580 38 H 10.122822 8.306490 8.554168 8.274274 8.860757 39 H 8.657307 7.268935 6.957083 7.080300 7.202236 40 H 6.864656 5.126858 4.638998 4.612796 4.771729 41 H 3.905904 3.820643 2.739645 3.875088 3.819097 42 H 5.344978 6.099399 5.431038 6.173129 6.106600 43 H 4.867572 5.044416 4.688194 5.085133 5.397148 44 H 2.736169 1.091211 2.188950 2.810629 4.234435 45 H 3.312051 1.091443 2.178593 2.765429 4.188950 46 H 6.001217 4.198179 2.769846 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092018 48 H 5.788069 4.239796 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758864 2.487234 3.722157 1.400441 26 C 3.861024 6.236342 5.758851 10.319741 6.777575 27 C 4.886776 7.252656 6.585550 10.596693 7.417950 28 C 6.136827 8.537855 7.935595 11.944003 8.799311 29 C 6.574815 8.974330 8.560677 12.968166 9.573896 30 C 5.854475 8.179294 7.946963 12.750429 9.092521 31 C 4.506563 6.813927 6.585651 11.490624 7.752119 32 H 6.802513 8.040173 7.144460 9.017823 7.252903 33 H 5.688170 7.593813 7.199245 11.311148 8.077964 34 H 2.489651 4.245335 3.229473 7.127367 3.830096 35 H 2.120816 4.259074 4.328703 9.803647 5.703612 36 H 3.488745 1.079877 2.209918 6.601503 2.936582 37 H 4.818102 2.734922 2.724659 4.588576 2.160809 38 H 6.861879 5.068452 4.649429 2.673531 3.405619 39 H 6.185299 5.879600 4.636445 2.673579 3.405806 40 H 3.776263 4.027370 2.685754 4.597608 2.150682 41 H 4.924989 7.180648 6.337446 9.864253 6.984474 42 H 7.639958 10.041074 9.638793 13.993267 10.647317 43 H 6.488257 8.719931 8.630993 13.624752 9.850620 44 H 3.343056 5.069816 4.941487 9.816809 6.063071 45 H 2.571587 3.923309 3.505727 8.052986 4.429390 46 H 2.756876 4.791211 4.174169 8.554028 5.068702 47 H 2.695098 4.494730 4.395889 9.427016 5.581290 48 H 3.437675 5.711743 5.399208 10.229419 6.521056 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086712 9.048648 7.955538 6.740565 27 C 8.739250 9.657345 9.422898 8.216262 7.123858 28 C 10.121156 11.043239 10.791142 9.566172 8.494234 29 C 10.854867 11.876022 11.752667 10.586008 9.433940 30 C 10.305436 11.423969 11.461903 10.391396 9.153698 31 C 8.942461 10.082137 10.175725 9.154164 7.887177 32 H 8.052835 8.508258 8.217723 7.430182 6.913371 33 H 9.089792 10.064343 10.129039 9.234476 8.167935 34 H 5.155286 6.041797 5.873071 4.756884 3.574035 35 H 6.798173 8.069724 8.394615 7.545772 6.169704 36 H 2.924862 4.245392 5.261169 5.279946 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327024 9.130457 8.762335 7.500620 6.509467 42 H 11.934172 12.945732 12.796264 11.610236 10.478391 43 H 11.013352 12.183939 12.307583 11.286213 10.016501 44 H 7.009627 8.170386 8.489791 7.732919 6.498082 45 H 5.364684 6.456024 6.741576 6.029128 4.846632 46 H 6.425497 7.411175 7.280487 6.125407 4.894001 47 H 6.780652 7.934317 8.076017 7.110832 5.798570 48 H 7.825738 8.926593 8.916031 7.805461 6.523622 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533718 5.463796 6.245545 7.015969 7.070915 33 H 3.044616 3.538551 3.906579 3.883835 3.429591 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022163 4.969704 5.021672 4.065929 36 H 7.287394 8.326643 9.605394 10.008486 9.166974 37 H 8.326582 9.166325 10.530280 11.147894 10.474746 38 H 10.060630 10.676273 12.062395 12.863780 12.365113 39 H 8.192191 8.270695 9.572488 10.686758 10.632423 40 H 5.931107 6.198596 7.549448 8.541103 8.353944 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917409 4.969040 4.034871 45 H 3.457243 4.471192 5.688338 6.113747 5.417499 46 H 3.347504 3.694309 4.800459 5.516763 5.290113 47 H 4.007646 4.731056 5.656811 5.990287 5.435600 48 H 2.667872 3.178208 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376767 0.000000 33 H 2.972125 4.165173 0.000000 34 H 4.434431 4.965696 4.924726 0.000000 35 H 2.796607 7.125239 4.720576 3.515376 0.000000 36 H 7.805706 8.861327 8.518312 5.286010 5.201889 37 H 9.093216 8.517820 9.254913 5.684305 6.805401 38 H 11.009679 9.276759 10.904650 7.065829 8.938822 39 H 9.467843 7.465570 9.520338 5.037426 8.088552 40 H 7.143702 6.519358 7.580992 2.783290 5.628341 41 H 3.371838 5.125036 4.127380 3.185703 4.516306 42 H 3.388287 7.774425 4.645847 6.937067 6.028439 43 H 2.134542 7.864219 3.942669 6.556791 4.534059 44 H 2.799577 5.165052 2.694554 3.631023 2.580164 45 H 4.099090 4.604308 3.798731 2.525941 3.094546 46 H 4.288566 7.319556 6.176975 2.624375 3.062927 47 H 4.442129 8.545725 6.759405 3.894348 2.514835 48 H 3.111809 7.776608 5.647063 3.725731 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304745 0.000000 38 H 4.709163 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753630 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866781 10.172369 7.450326 5.536678 42 H 11.070695 12.230979 13.937828 11.671987 9.566230 43 H 9.655716 11.096951 13.091860 11.581501 9.261059 44 H 5.955873 7.009075 8.972984 8.261337 6.070396 45 H 4.829066 5.474474 7.277471 6.600906 4.538188 46 H 5.804393 6.861111 8.438395 6.353554 4.009373 47 H 5.388483 6.968940 8.867615 7.527611 5.133099 48 H 6.710688 8.105498 9.918304 8.070995 5.680794 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484649 5.966345 4.506575 0.000000 45 H 4.552395 7.169164 6.066643 1.778082 0.000000 46 H 3.522795 6.479787 6.126909 4.755446 4.377548 47 H 4.896041 6.910789 6.020253 4.915509 4.848515 48 H 3.518272 5.183747 4.622193 4.442340 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941549129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000042 -0.000032 0.000034 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000002958 -0.000001304 2 9 -0.000001013 -0.000001336 -0.000000246 3 9 0.000001072 0.000002903 0.000000883 4 8 0.000000501 0.000000633 0.000000398 5 7 -0.000001931 0.000000634 0.000000861 6 7 -0.000002109 0.000001514 0.000001280 7 7 -0.000002812 0.000002228 0.000001705 8 7 0.000000582 -0.000000916 -0.000000427 9 7 0.000001307 0.000001166 0.000000165 10 6 -0.000002616 0.000002176 0.000001645 11 6 -0.000002640 0.000001253 0.000001254 12 6 -0.000001503 -0.000000382 0.000000294 13 6 -0.000000116 0.000000290 0.000000130 14 6 0.000000593 -0.000001140 -0.000000666 15 6 0.000001835 -0.000000891 -0.000000832 16 6 0.000000275 -0.000001607 -0.000000834 17 6 0.000000170 -0.000002579 -0.000000996 18 6 0.000000403 -0.000001564 -0.000000929 19 6 0.000001135 0.000000839 0.000000002 20 6 0.000000613 -0.000000914 -0.000000531 21 6 0.000000178 -0.000001409 -0.000000580 22 6 0.000000352 -0.000000899 -0.000000409 23 6 0.000000908 0.000000196 -0.000000158 24 6 0.000001344 0.000000741 -0.000000220 25 6 0.000001304 0.000000088 -0.000000320 26 6 -0.000000062 0.000000407 0.000000101 27 6 0.000000568 0.000001477 0.000000415 28 6 0.000000446 0.000001896 0.000000662 29 6 0.000000053 0.000001214 0.000000446 30 6 -0.000000336 0.000000098 0.000000100 31 6 -0.000000455 -0.000000312 0.000000031 32 1 -0.000002811 0.000002969 0.000002024 33 1 -0.000002582 0.000000844 0.000001010 34 1 0.000000558 0.000000650 -0.000000045 35 1 0.000000092 -0.000001770 -0.000000755 36 1 0.000000099 -0.000003327 -0.000001347 37 1 -0.000000273 -0.000002253 -0.000000871 38 1 0.000000045 -0.000001312 -0.000000561 39 1 0.000001862 0.000001548 0.000000125 40 1 0.000001514 0.000000568 -0.000000167 41 1 0.000000850 0.000002056 0.000000620 42 1 0.000000123 0.000001501 0.000000620 43 1 -0.000000840 -0.000000462 0.000000051 44 1 -0.000001802 -0.000000931 0.000000157 45 1 -0.000001514 -0.000000510 0.000000112 46 1 0.000002245 -0.000000180 -0.000000748 47 1 0.000002306 -0.000001612 -0.000001333 48 1 0.000001974 -0.000000622 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003327 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000054 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= -5.91D-12 DEPred=-5.29D-11 R= 1.12D-01 Trust test= 1.12D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.26513969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481048D-03 Quartic linear search produced a step of -0.50369. Iteration 1 RMS(Cart)= 0.00003351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 0.00000 1.86869 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 -0.00000 0.00000 -0.00000 1.78716 A8 1.95440 0.00000 -0.00000 0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 -0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 -0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 -0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 -0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 -0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 -0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 -0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09820 0.00000 -0.00000 0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 0.00000 2.07962 A54 2.08637 -0.00000 -0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 -0.00000 0.00000 2.10276 A56 2.09402 0.00000 -0.00000 0.00000 -0.00000 2.09402 A57 2.09022 -0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A59 2.10163 0.00000 0.00000 -0.00000 0.00000 2.10163 A60 2.08663 -0.00000 -0.00000 0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 -0.00000 0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 0.00000 2.10287 A63 2.10472 -0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 -0.00000 -0.00000 0.00000 -0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 -0.00000 -0.00000 -0.00000 2.12955 A68 2.04667 -0.00000 -0.00000 0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 -0.00000 -0.00000 0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 -0.00000 -0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 -0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 -0.00000 0.00000 2.12373 A80 2.08061 -0.00000 -0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 -0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 -0.00000 0.00000 3.14197 D1 -0.00029 0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D2 3.12095 0.00000 0.00001 0.00000 0.00001 3.12095 D3 0.00718 -0.00000 -0.00000 0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 -0.00000 0.00000 -3.11258 D5 1.23655 -0.00000 0.00001 0.00000 0.00001 1.23656 D6 -0.88329 -0.00000 0.00001 0.00000 0.00001 -0.88327 D7 -2.98146 0.00000 0.00001 0.00000 0.00001 -2.98144 D8 0.00623 -0.00000 -0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 0.00000 0.00000 0.00000 0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 -3.14037 0.00000 -0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07918 -0.00000 -0.00000 -0.00000 -0.00000 -3.07918 D13 0.07110 -0.00000 -0.00000 -0.00000 -0.00000 0.07110 D14 -1.57216 -0.00000 -0.00001 -0.00000 -0.00001 -1.57217 D15 2.57284 -0.00000 -0.00001 -0.00000 -0.00001 2.57283 D16 0.52018 -0.00000 -0.00001 -0.00000 -0.00001 0.52018 D17 1.49266 -0.00000 -0.00001 0.00000 -0.00001 1.49265 D18 -0.64553 -0.00000 -0.00001 0.00000 -0.00001 -0.64553 D19 -2.69818 0.00000 -0.00001 0.00000 -0.00001 -2.69819 D20 -0.00319 0.00000 0.00000 0.00000 0.00000 -0.00319 D21 3.13164 -0.00000 -0.00000 0.00000 0.00000 3.13164 D22 -0.00109 -0.00000 -0.00000 0.00000 0.00000 -0.00109 D23 -3.13579 0.00000 0.00000 0.00000 0.00000 -3.13579 D24 0.00507 -0.00000 -0.00000 -0.00000 -0.00000 0.00507 D25 3.13754 0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 -0.00001 -0.00000 -0.00001 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0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 -0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 -0.00000 0.00000 -0.00000 0.02601 D103 0.00051 0.00000 -0.00000 0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 -0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 0.00000 -0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.083266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947363 6.664808 2 9 0 -2.011677 10.803067 2.889773 3 9 0 2.350249 9.529779 -0.057539 4 8 0 1.107034 8.410682 4.442005 5 7 0 1.134227 11.170545 5.057574 6 7 0 2.182599 10.901232 5.861195 7 7 0 2.702056 12.555220 4.412911 8 7 0 -0.483033 7.355941 6.490640 9 7 0 3.712650 4.225151 12.039510 10 6 0 3.095528 11.755705 5.439668 11 6 0 1.462543 12.152711 4.199082 12 6 0 -0.086745 10.392891 5.137867 13 6 0 -0.045008 9.172787 4.182602 14 6 0 -1.330223 8.307878 4.366041 15 6 0 -1.303495 7.079292 3.446895 16 6 0 -1.463210 7.860767 5.798674 17 6 0 -2.194709 7.255892 8.035749 18 6 0 -0.875990 7.013150 7.769637 19 6 0 2.938072 4.698432 11.320607 20 6 0 0.107487 6.424505 8.696824 21 6 0 -0.142973 6.372159 10.074303 22 6 0 0.779617 5.803998 10.938438 23 6 0 1.975773 5.285889 10.427741 24 6 0 2.242402 5.340297 9.055402 25 6 0 1.310182 5.907547 8.199315 26 6 0 0.060978 9.664509 2.744027 27 6 0 1.175189 9.353315 1.965694 28 6 0 1.265680 9.842705 0.671713 29 6 0 0.286418 10.641206 0.103399 30 6 0 -0.830069 10.957709 0.870901 31 6 0 -0.920389 10.467521 2.162842 32 1 0 4.075876 11.808420 5.891471 33 1 0 0.775077 12.536833 3.457788 34 1 0 0.974043 7.975491 5.303716 35 1 0 -2.195509 8.928131 4.118693 36 1 0 -2.751228 7.051361 8.938294 37 1 0 -1.057056 6.792766 10.479327 38 1 0 0.584428 5.766604 12.004079 39 1 0 3.171396 4.937514 8.667981 40 1 0 1.505820 5.947188 7.134049 41 1 0 1.965560 8.736559 2.373465 42 1 0 0.399752 11.002892 -0.911421 43 1 0 -1.629391 11.578500 0.483761 44 1 0 -0.934970 11.038163 4.903603 45 1 0 -0.171373 10.052837 6.171525 46 1 0 -0.415530 6.478918 3.655495 47 1 0 -2.191329 6.465057 3.611118 48 1 0 -1.283034 7.385926 2.398722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828154 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660598 4.226025 4.800402 0.000000 5 N 5.455259 3.838113 5.507740 2.827809 0.000000 6 N 5.987398 5.141103 6.077862 3.061663 1.348118 7 N 7.641788 5.254453 5.409435 4.440962 2.188837 8 N 2.555513 5.213988 7.458667 2.799589 4.384108 9 N 9.343841 12.639406 13.279074 9.057041 10.180088 10 C 7.260228 5.787316 5.977414 4.017290 2.082093 11 C 6.584126 3.950447 5.078052 3.766720 1.345158 12 C 4.072510 2.987899 5.803115 2.416295 1.449815 13 C 4.022192 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978207 5.882770 2.440607 3.840129 15 C 3.723260 3.831241 5.624570 2.928053 5.027437 16 C 1.734138 4.173685 7.184936 2.957890 4.272064 17 C 1.716966 6.252761 9.556595 5.014981 5.939347 18 C 2.539539 6.282224 8.832142 4.118084 5.355388 19 C 8.188734 11.525864 12.375365 8.027993 9.185188 20 C 3.984525 7.575256 9.555709 4.800779 6.068215 21 C 4.696681 8.645374 10.901420 6.118895 7.058563 22 C 6.071701 9.877400 11.715795 7.007543 7.969325 23 C 6.755381 10.156770 11.317771 6.807942 8.010997 24 C 6.293534 9.271140 10.030408 5.656834 7.155590 25 C 4.977565 7.949346 9.076230 4.519329 6.131937 26 C 5.240793 2.369273 3.620454 2.355725 2.961842 27 C 6.417435 3.621024 2.346354 2.650531 3.586603 28 C 7.575734 4.072242 1.343883 4.036206 4.584344 29 C 7.801793 3.615427 2.349590 4.946933 5.053991 30 C 6.868856 2.344345 3.607688 4.795049 4.629469 31 C 5.549000 1.353487 4.062822 3.679078 3.618724 32 H 8.065508 6.861430 6.600055 4.739156 3.123391 33 H 6.732153 3.330853 4.886825 4.254879 2.134255 34 H 4.165830 4.768315 5.749157 0.974487 3.208522 35 H 2.834385 2.249317 6.202162 3.358433 4.122749 36 H 2.452842 7.155896 10.634502 6.078697 6.864723 37 H 4.417748 8.636848 11.407301 6.614393 7.304935 38 H 6.771129 10.732022 12.757830 8.028028 8.818094 39 H 7.120635 9.729165 9.894336 5.846655 7.485705 40 H 4.918513 7.346171 8.078797 3.670823 5.633231 41 H 6.582533 4.511701 2.585917 2.263210 3.717505 42 H 8.834252 4.505995 2.589134 5.989905 6.016349 43 H 7.291719 2.556625 4.508636 5.761144 5.359457 44 H 4.094879 2.295665 6.138470 3.359539 2.079135 45 H 3.531269 3.836595 6.740431 2.705963 2.048109 46 H 4.207398 4.672503 5.544719 2.582345 5.136042 47 H 3.481066 4.401244 6.593747 3.918549 5.940806 48 H 4.619219 3.528301 4.881605 3.307197 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480054 6.441603 0.000000 9 N 9.224028 11.339151 7.628601 0.000000 10 C 1.319563 1.359513 5.767890 10.032347 0.000000 11 C 2.201658 1.320655 5.660875 11.374598 2.088853 12 C 2.435474 3.602588 3.348149 10.005452 3.474940 13 C 3.281376 4.363515 2.969820 10.016490 4.256130 14 C 4.615289 5.856739 2.477466 10.048947 5.712045 15 C 5.708671 6.852987 3.164503 10.350887 6.722454 16 C 4.747659 6.427105 1.301697 8.885677 6.006789 17 C 6.097378 8.073794 2.308074 7.753217 7.414483 18 C 5.302292 7.401660 1.381215 6.860056 6.610108 19 C 8.297629 10.464277 6.488058 1.157923 9.187782 20 C 5.691043 7.916399 2.466482 5.385898 6.925254 21 C 6.608409 8.853011 3.731770 4.830890 7.807067 22 C 7.329977 9.584221 4.877061 3.508247 8.427498 23 C 7.240732 9.463025 5.082480 2.596094 8.245801 24 C 6.413310 8.591806 4.250744 3.508571 7.413421 25 C 5.582546 7.775972 2.869327 4.832122 6.708507 26 C 3.968312 4.256370 4.434246 11.372217 4.565970 27 C 4.311131 4.309570 5.216736 11.585272 4.639793 28 C 5.375122 4.839161 6.565204 12.913999 5.453560 29 C 6.067564 5.298174 7.223702 13.977681 6.132616 30 C 5.829441 5.251074 6.683908 13.809469 6.076244 31 C 4.847108 4.747990 5.348182 12.569041 5.340843 32 H 2.099620 2.152030 6.400564 9.769149 1.080735 33 H 3.229964 2.150778 6.133732 12.302818 3.150000 34 H 3.214242 4.975287 1.978813 8.181438 4.336957 35 H 5.108549 6.101516 3.321218 10.943660 6.142900 36 H 6.973715 8.972729 3.350893 7.706277 8.279842 37 H 6.978682 9.172688 4.068942 5.637101 8.202004 38 H 8.164164 10.401706 5.836392 3.487564 9.233982 39 H 6.664961 8.738155 4.893307 3.488211 7.544235 40 H 5.159530 7.245804 2.520734 5.647925 6.255955 41 H 4.110617 4.391349 4.985262 10.809141 4.449008 42 H 7.004085 6.004901 8.298799 14.987984 6.940480 43 H 6.626218 5.929051 7.431469 14.701852 6.849619 44 H 3.264195 3.971171 4.035058 10.905900 4.128819 45 H 2.521362 4.196575 2.733534 9.136782 3.756064 46 H 5.583211 6.871278 2.968463 9.613169 6.584472 47 H 6.623726 7.853546 3.464621 10.531473 7.699702 48 H 6.029653 6.830776 4.169496 11.308940 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339600 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435026 2.956852 2.518805 1.506662 2.483360 17 C 7.216255 4.762561 4.810658 3.914175 4.677930 18 C 6.680770 4.355659 4.268651 3.669757 4.344334 19 C 10.414393 8.933233 8.936986 8.922580 9.254984 20 C 7.407982 5.334040 5.287202 4.936576 5.475525 21 C 8.397064 6.366934 6.524205 6.143357 6.765308 22 C 9.283936 7.446821 7.594081 7.342836 7.879655 23 C 9.285087 7.636636 7.628452 7.536991 7.918467 24 C 8.402441 6.804463 6.607905 6.600023 6.859508 25 C 7.418029 5.607333 5.350917 5.237110 5.548855 26 C 3.205109 2.506558 1.523983 2.531169 3.006519 27 C 3.592661 3.568736 2.536958 3.623768 3.675461 28 C 4.221044 4.698754 3.806972 4.768906 4.683881 29 C 4.521342 5.054382 4.348103 5.121335 5.137511 30 C 4.214366 4.367900 3.843128 4.414495 4.679957 31 C 3.558722 3.090519 2.553833 3.112251 3.643578 32 H 3.132448 4.460835 5.181552 6.618659 7.568239 33 H 1.081515 2.856902 3.537612 4.810538 5.839978 34 H 4.348334 2.645108 1.931030 2.509853 3.072156 35 H 4.877061 2.762449 2.165317 1.092984 2.159909 36 H 8.138782 5.719138 5.868618 4.950110 5.679100 37 H 8.632431 6.514107 6.807164 6.304161 7.042580 38 H 10.122817 8.306495 8.554166 8.274272 8.860745 39 H 8.657385 7.268997 6.957113 7.080298 7.202195 40 H 6.864723 5.126917 4.639029 4.612794 4.771689 41 H 3.905893 3.820643 2.739645 3.875089 3.819098 42 H 5.344983 6.099399 5.431038 6.173129 6.106603 43 H 4.867585 5.044416 4.688193 5.085132 5.397151 44 H 2.736171 1.091211 2.188950 2.810632 4.234439 45 H 3.312052 1.091443 2.178593 2.765427 4.188947 46 H 6.001214 4.198179 2.769848 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400441 26 C 3.861023 6.236335 5.758851 10.319753 6.777579 27 C 4.886776 7.252652 6.585549 10.596702 7.417953 28 C 6.136827 8.537852 7.935594 11.944010 8.799313 29 C 6.574815 8.974325 8.560677 12.968176 9.573899 30 C 5.854473 8.179287 7.946962 12.750442 9.092525 31 C 4.506561 6.813919 6.585651 11.490638 7.752124 32 H 6.802503 8.040129 7.144445 9.017873 7.252907 33 H 5.688169 7.593793 7.199245 11.311189 8.077978 34 H 2.489648 4.245328 3.229472 7.127377 3.830099 35 H 2.120816 4.259074 4.328704 9.803651 5.703614 36 H 3.488745 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734925 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673531 3.405619 39 H 6.185298 5.879598 4.636445 2.673579 3.405806 40 H 3.776262 4.027367 2.685753 4.597609 2.150682 41 H 4.924990 7.180645 6.337445 9.864258 6.984475 42 H 7.639957 10.041070 9.638793 13.993277 10.647320 43 H 6.488255 8.719922 8.630992 13.624767 9.850625 44 H 3.343058 5.069798 4.941494 9.816852 6.063092 45 H 2.571581 3.923279 3.505729 8.053033 4.429411 46 H 2.756874 4.791220 4.174157 8.553988 5.068678 47 H 2.695100 4.494752 4.395885 9.426979 5.581273 48 H 3.437675 5.711754 5.399202 10.229388 6.521040 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038291 9.086713 9.048658 7.955556 6.740582 27 C 8.739244 9.657343 9.422904 8.216278 7.123873 28 C 10.121151 11.043236 10.791148 9.566186 8.494247 29 C 10.854864 11.876022 11.752675 10.586023 9.433954 30 C 10.305435 11.423972 11.461914 10.391413 9.153713 31 C 8.942460 10.082141 10.175737 9.154183 7.887193 32 H 8.052807 8.508248 8.217760 7.430256 6.913430 33 H 9.089791 10.064354 10.129072 9.234525 8.167977 34 H 5.155279 6.041794 5.873079 4.756904 3.574056 35 H 6.798176 8.069728 8.394618 7.545774 6.169706 36 H 2.924863 4.245392 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130451 8.762339 7.500635 6.509482 42 H 11.934169 12.945731 12.796271 11.610250 10.478403 43 H 11.013353 12.183943 12.307595 11.286231 10.016515 44 H 7.009636 8.170406 8.489828 7.732969 6.498127 45 H 5.364687 6.456041 6.741617 6.029186 4.846686 46 H 6.425479 7.411150 7.280450 6.125362 4.893960 47 H 6.780646 7.934302 8.075985 7.110787 5.798530 48 H 7.825728 8.926577 8.916004 7.805427 6.523592 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533730 5.463813 6.245568 7.015993 7.070935 33 H 3.044608 3.538534 3.906563 3.883827 3.429593 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742935 4.022163 4.969703 5.021670 4.065928 36 H 7.287386 8.326638 9.605390 10.008479 9.166964 37 H 8.326570 9.166312 10.530267 11.147883 10.474737 38 H 10.060627 10.676266 12.062388 12.863776 12.365112 39 H 8.192217 8.270719 9.572510 10.686780 10.632447 40 H 5.931133 6.198622 7.549470 8.541123 8.353964 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347509 3.694316 4.800467 5.516771 5.290121 47 H 4.007646 4.731057 5.656811 5.990287 5.435600 48 H 2.667872 3.178206 3.938815 4.281184 3.911144 31 32 33 34 35 31 C 0.000000 32 H 6.376783 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965699 4.924721 0.000000 35 H 2.796606 7.125242 4.720584 3.515375 0.000000 36 H 7.805695 8.861269 8.518285 5.286002 5.201888 37 H 9.093208 8.517757 9.254892 5.684290 6.805404 38 H 11.009679 9.276730 10.904651 7.065822 8.938826 39 H 9.467868 7.465684 9.520405 5.037454 8.088555 40 H 7.143725 6.519450 7.581049 2.783329 5.628342 41 H 3.371838 5.125050 4.127358 3.185702 4.516306 42 H 3.388287 7.774452 4.645840 6.937067 6.028438 43 H 2.134542 7.864240 3.942678 6.556791 4.534058 44 H 2.799574 5.165051 2.694560 3.631030 2.580170 45 H 4.099089 4.604305 3.798733 2.525952 3.094545 46 H 4.288572 7.319556 6.176970 2.624362 3.062927 47 H 4.442129 8.545724 6.759404 3.894340 2.514833 48 H 3.111813 7.776610 5.647060 3.725718 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304750 0.000000 38 H 4.709165 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753625 4.298165 4.959714 2.479221 0.000000 41 H 8.257418 8.866765 10.172358 7.450350 5.536706 42 H 11.070689 12.230968 13.937824 11.672008 9.566249 43 H 9.655705 11.096943 13.091862 11.581525 9.261078 44 H 5.955848 7.009065 8.972996 8.261399 6.070451 45 H 4.829029 5.474454 7.277479 6.600979 4.538257 46 H 5.804407 6.861103 8.438373 6.353501 4.009321 47 H 5.388511 6.968950 8.867607 7.527554 5.133044 48 H 6.710703 8.105497 9.918291 8.070953 5.680756 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522801 6.479795 6.126915 4.755450 4.377546 47 H 4.896042 6.910789 6.020252 4.915512 4.848512 48 H 3.518268 5.183750 4.622198 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359057 0.0722501 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8936793667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000027 0.000016 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1652 1458. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2945 2737. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000094 -0.000003027 -0.000001242 2 9 -0.000000982 -0.000001323 -0.000000275 3 9 0.000001015 0.000002917 0.000000926 4 8 0.000000419 0.000000873 0.000000219 5 7 -0.000002060 0.000000763 0.000000937 6 7 -0.000002071 0.000001385 0.000001109 7 7 -0.000002973 0.000002186 0.000001786 8 7 0.000000629 -0.000000826 -0.000000632 9 7 0.000001267 0.000001267 0.000000139 10 6 -0.000002617 0.000002260 0.000001637 11 6 -0.000002479 0.000001161 0.000001183 12 6 -0.000001326 -0.000000216 0.000000290 13 6 -0.000000129 -0.000000122 0.000000000 14 6 0.000000553 -0.000001072 -0.000000595 15 6 0.000001802 -0.000000863 -0.000000879 16 6 0.000000421 -0.000001532 -0.000000774 17 6 0.000000096 -0.000002653 -0.000001138 18 6 0.000000434 -0.000001507 -0.000000713 19 6 0.000001133 0.000000760 -0.000000011 20 6 0.000000617 -0.000000940 -0.000000526 21 6 0.000000189 -0.000001467 -0.000000628 22 6 0.000000361 -0.000000900 -0.000000510 23 6 0.000001003 0.000000172 -0.000000194 24 6 0.000001380 0.000000738 -0.000000043 25 6 0.000001236 0.000000169 -0.000000281 26 6 0.000000022 0.000000410 0.000000169 27 6 0.000000487 0.000001473 0.000000499 28 6 0.000000583 0.000001842 0.000000582 29 6 0.000000085 0.000001199 0.000000470 30 6 -0.000000452 0.000000101 0.000000201 31 6 -0.000000499 -0.000000242 0.000000009 32 1 -0.000002818 0.000002941 0.000002016 33 1 -0.000002602 0.000000833 0.000001077 34 1 0.000000509 0.000000562 0.000000108 35 1 0.000000155 -0.000001731 -0.000000745 36 1 0.000000031 -0.000003323 -0.000001383 37 1 -0.000000292 -0.000002301 -0.000000869 38 1 0.000000028 -0.000001312 -0.000000546 39 1 0.000001839 0.000001592 0.000000130 40 1 0.000001538 0.000000584 -0.000000219 41 1 0.000000866 0.000002033 0.000000601 42 1 0.000000134 0.000001521 0.000000587 43 1 -0.000000804 -0.000000449 0.000000042 44 1 -0.000001893 -0.000000903 0.000000142 45 1 -0.000001486 -0.000000580 0.000000207 46 1 0.000002287 -0.000000200 -0.000000724 47 1 0.000002309 -0.000001634 -0.000001323 48 1 0.000001960 -0.000000618 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000030 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= -1.68D-11 DEPred=-2.08D-11 R= 8.08D-01 Trust test= 8.08D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.76147623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 -0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.700405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963081 7.947309 6.664790 2 9 0 -2.011665 10.803090 2.889790 3 9 0 2.350234 9.529767 -0.057547 4 8 0 1.107024 8.410659 4.441994 5 7 0 1.134249 11.170522 5.057575 6 7 0 2.182629 10.901191 5.861179 7 7 0 2.702082 12.555194 4.412910 8 7 0 -0.483038 7.355950 6.490642 9 7 0 3.712670 4.225225 12.039529 10 6 0 3.095560 11.755662 5.439652 11 6 0 1.462563 12.152696 4.199091 12 6 0 -0.086728 10.392878 5.137874 13 6 0 -0.045009 9.172779 4.182602 14 6 0 -1.330234 8.307884 4.366041 15 6 0 -1.303528 7.079306 3.446884 16 6 0 -1.463220 7.860761 5.798670 17 6 0 -2.194728 7.255841 8.035730 18 6 0 -0.876000 7.013135 7.769631 19 6 0 2.938087 4.698489 11.320621 20 6 0 0.107482 6.424507 8.696822 21 6 0 -0.142997 6.372127 10.074297 22 6 0 0.779598 5.803984 10.938437 23 6 0 1.975781 5.285926 10.427750 24 6 0 2.242430 5.340367 9.055417 25 6 0 1.310204 5.907599 8.199324 26 6 0 0.060976 9.664507 2.744029 27 6 0 1.175180 9.353305 1.965690 28 6 0 1.265672 9.842702 0.671711 29 6 0 0.286417 10.641218 0.103406 30 6 0 -0.830063 10.957730 0.870915 31 6 0 -0.920384 10.467535 2.162853 32 1 0 4.075914 11.808363 5.891444 33 1 0 0.775090 12.536834 3.457811 34 1 0 0.974037 7.975476 5.303710 35 1 0 -2.195513 8.928151 4.118704 36 1 0 -2.751252 7.051287 8.938267 37 1 0 -1.057102 6.792694 10.479313 38 1 0 0.584394 5.766565 12.004073 39 1 0 3.171444 4.937624 8.668003 40 1 0 1.505858 5.947265 7.134061 41 1 0 1.965545 8.736537 2.373454 42 1 0 0.399751 11.002909 -0.911412 43 1 0 -1.629380 11.578532 0.483781 44 1 0 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6.252774 9.556598 5.014989 5.939379 18 C 2.539539 6.282224 8.832142 4.118085 5.355391 19 C 8.188735 11.525845 12.375360 8.027983 9.185140 20 C 3.984525 7.575249 9.555708 4.800776 6.068199 21 C 4.696680 8.645374 10.901429 6.118905 7.058573 22 C 6.071700 9.877394 11.715802 7.007548 7.969319 23 C 6.755382 10.156754 11.317767 6.807934 8.010956 24 C 6.293535 9.271117 10.030394 5.656810 7.155523 25 C 4.977567 7.949326 9.076215 4.519305 6.131876 26 C 5.240807 2.369273 3.620454 2.355725 2.961839 27 C 6.417442 3.621024 2.346354 2.650530 3.586601 28 C 7.575741 4.072242 1.343883 4.036205 4.584341 29 C 7.801803 3.615427 2.349590 4.946932 5.053986 30 C 6.868870 2.344345 3.607688 4.795048 4.629463 31 C 5.549016 1.353487 4.062822 3.679077 3.618719 32 H 8.065559 6.861422 6.600035 4.739157 3.123391 33 H 6.732189 3.330844 4.886846 4.254893 2.134255 34 H 4.165840 4.768315 5.749158 0.974487 3.208516 35 H 2.834389 2.249317 6.202164 3.358433 4.122745 36 H 2.452841 7.155913 10.634505 6.078706 6.864764 37 H 4.417746 8.636858 11.407319 6.614414 7.304974 38 H 6.771127 10.732020 12.757843 8.028039 8.818102 39 H 7.120637 9.729134 9.894311 5.846619 7.485612 40 H 4.918517 7.346145 8.078770 3.670777 5.633144 41 H 6.582537 4.511701 2.585917 2.263209 3.717505 42 H 8.834261 4.505995 2.589134 5.989904 6.016344 43 H 7.291735 2.556625 4.508636 5.761144 5.359450 44 H 4.094922 2.295666 6.138472 3.359540 2.079135 45 H 3.531320 3.836598 6.740429 2.705962 2.048109 46 H 4.207373 4.672497 5.544711 2.582346 5.136044 47 H 3.481022 4.401242 6.593746 3.918550 5.940806 48 H 4.619195 3.528294 4.881607 3.307203 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480038 6.441590 0.000000 9 N 9.223967 11.339091 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032282 0.000000 11 C 2.201658 1.320655 5.660860 11.374544 2.088853 12 C 2.435475 3.602588 3.348130 10.005409 3.474940 13 C 3.281373 4.363517 2.969811 10.016474 4.256129 14 C 4.615288 5.856740 2.477467 10.048950 5.712045 15 C 5.708671 6.852989 3.164522 10.350921 6.722455 16 C 4.747667 6.427112 1.301697 8.885678 6.006798 17 C 6.097418 8.073829 2.308074 7.753218 7.414523 18 C 5.302300 7.401666 1.381215 6.860056 6.610117 19 C 8.297574 10.464224 6.488058 1.157923 9.187725 20 C 5.691029 7.916386 2.466482 5.385899 6.925242 21 C 6.608428 8.853027 3.731772 4.830890 7.807088 22 C 7.329977 9.584220 4.877062 3.508247 8.427501 23 C 7.240687 9.462983 5.082481 2.596094 8.245756 24 C 6.413228 8.591732 4.250744 3.508572 7.413338 25 C 5.582473 7.775909 2.869326 4.832122 6.708437 26 C 3.968303 4.256368 4.434241 11.372202 4.565962 27 C 4.311118 4.309571 5.216733 11.585262 4.639783 28 C 5.375108 4.839158 6.565201 12.913990 5.453546 29 C 6.067550 5.298166 7.223699 13.977668 6.132601 30 C 5.829430 5.251064 6.683904 13.809453 6.076230 31 C 4.847099 4.747982 5.348176 12.569024 5.340833 32 H 2.099620 2.152030 6.400552 9.769078 1.080735 33 H 3.229964 2.150778 6.133718 12.302768 3.150000 34 H 3.214231 4.975287 1.978809 8.181427 4.336952 35 H 5.108546 6.101511 3.321215 10.943656 6.142897 36 H 6.973767 8.972775 3.350893 7.706279 8.279895 37 H 6.978737 9.172737 4.068944 5.637100 8.202062 38 H 8.164183 10.401723 5.836393 3.487564 9.234005 39 H 6.664844 8.738048 4.893307 3.488212 7.544114 40 H 5.159422 7.245712 2.520732 5.647925 6.255849 41 H 4.110606 4.391355 4.985260 10.809135 4.449002 42 H 7.004070 6.004891 8.298797 14.987972 6.940464 43 H 6.626207 5.929037 7.431465 14.701835 6.849605 44 H 3.264196 3.971169 4.035037 10.905854 4.128819 45 H 2.521365 4.196575 2.733510 9.136732 3.756066 46 H 5.583211 6.871283 2.968488 9.613215 6.584474 47 H 6.623726 7.853548 3.464642 10.531517 7.699703 48 H 6.029651 6.830778 4.169512 11.308976 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956856 2.518807 1.506662 2.483359 17 C 7.216285 4.762587 4.810669 3.914174 4.677918 18 C 6.680772 4.355658 4.268651 3.669758 4.344341 19 C 10.414345 8.933193 8.936971 8.922583 9.255016 20 C 7.407968 5.334023 5.287195 4.936578 5.475543 21 C 8.397074 6.366936 6.524210 6.143359 6.765319 22 C 9.283930 7.446811 7.594080 7.342839 7.879672 23 C 9.285048 7.636602 7.628439 7.536994 7.918496 24 C 8.402376 6.804409 6.607880 6.600025 6.859546 25 C 7.417973 5.607283 5.350893 5.237111 5.548890 26 C 3.205111 2.506558 1.523983 2.531169 3.006517 27 C 3.592667 3.568736 2.536957 3.623768 3.675460 28 C 4.221049 4.698754 3.806972 4.768906 4.683879 29 C 4.521341 5.054382 4.348103 5.121334 5.137508 30 C 4.214361 4.367899 3.843128 4.414495 4.679953 31 C 3.558718 3.090519 2.553833 3.112251 3.643574 32 H 3.132447 4.460835 5.181549 6.618658 7.568240 33 H 1.081515 2.856902 3.537620 4.810539 5.839981 34 H 4.348335 2.645101 1.931029 2.509857 3.072170 35 H 4.877056 2.762446 2.165316 1.092984 2.159909 36 H 8.138821 5.719170 5.868631 4.950109 5.679083 37 H 8.632469 6.514132 6.807180 6.304165 7.042580 38 H 10.122826 8.306495 8.554171 8.274275 8.860758 39 H 8.657293 7.268927 6.957078 7.080299 7.202241 40 H 6.864642 5.126848 4.638991 4.612795 4.771734 41 H 3.905904 3.820642 2.739645 3.875089 3.819098 42 H 5.344981 6.099399 5.431038 6.173129 6.106600 43 H 4.867576 5.044416 4.688193 5.085132 5.397147 44 H 2.736168 1.091211 2.188950 2.810629 4.234435 45 H 3.312051 1.091443 2.178593 2.765428 4.188950 46 H 6.001218 4.198179 2.769846 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169656 1.092018 48 H 5.788070 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722157 1.400441 26 C 3.861024 6.236343 5.758852 10.319740 6.777575 27 C 4.886776 7.252657 6.585550 10.596693 7.417950 28 C 6.136827 8.537856 7.935595 11.944002 8.799310 29 C 6.574816 8.974331 8.560678 12.968165 9.573895 30 C 5.854475 8.179295 7.946963 12.750428 9.092521 31 C 4.506563 6.813929 6.585652 11.490623 7.752119 32 H 6.802512 8.040172 7.144456 9.017812 7.252897 33 H 5.688173 7.593816 7.199245 11.311144 8.077963 34 H 2.489651 4.245336 3.229474 7.127367 3.830096 35 H 2.120816 4.259074 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636445 2.673579 3.405806 40 H 3.776263 4.027371 2.685754 4.597608 2.150682 41 H 4.924989 7.180648 6.337446 9.864252 6.984473 42 H 7.639958 10.041076 9.638794 13.993266 10.647317 43 H 6.488257 8.719932 8.630993 13.624752 9.850620 44 H 3.343059 5.069822 4.941489 9.816809 6.063072 45 H 2.571588 3.923312 3.505728 8.052986 4.429390 46 H 2.756875 4.791209 4.174170 8.554031 5.068704 47 H 2.695097 4.494729 4.395891 9.427020 5.581293 48 H 3.437675 5.711743 5.399208 10.229422 6.521057 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086714 9.048647 7.955535 6.740562 27 C 8.739252 9.657347 9.422897 8.216259 7.123855 28 C 10.121158 11.043240 10.791142 9.566169 8.494231 29 C 10.854870 11.876024 11.752667 10.586005 9.433937 30 C 10.305438 11.423970 11.461903 10.391393 9.153695 31 C 8.942463 10.082139 10.175724 9.154162 7.887174 32 H 8.052834 8.508255 8.217713 7.430165 6.913356 33 H 9.089795 10.064345 10.129035 9.234468 8.167927 34 H 5.155288 6.041798 5.873070 4.756881 3.574031 35 H 6.798173 8.069724 8.394615 7.545771 6.169703 36 H 2.924861 4.245391 5.261169 5.279946 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327026 9.130458 8.762334 7.500617 6.509464 42 H 11.934174 12.945734 12.796263 11.610233 10.478388 43 H 11.013355 12.183940 12.307583 11.286210 10.016498 44 H 7.009632 8.170390 8.489791 7.732916 6.498078 45 H 5.364688 6.456027 6.741576 6.029124 4.846627 46 H 6.425497 7.411177 7.280490 6.125411 4.894005 47 H 6.780653 7.934318 8.076021 7.110837 5.798576 48 H 7.825739 8.926595 8.916033 7.805464 6.523625 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533720 5.463800 6.245550 7.015974 7.070919 33 H 3.044619 3.538552 3.906580 3.883837 3.429595 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065929 36 H 7.287396 8.326644 9.605395 10.008487 9.166975 37 H 8.326586 9.166329 10.530284 11.147898 10.474750 38 H 10.060633 10.676276 12.062398 12.863783 12.365116 39 H 8.192186 8.270690 9.572484 10.686753 10.632419 40 H 5.931101 6.198590 7.549443 8.541098 8.353939 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034869 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347504 3.694309 4.800459 5.516762 5.290113 47 H 4.007645 4.731057 5.656811 5.990287 5.435598 48 H 2.667872 3.178208 3.938816 4.281181 3.911139 31 32 33 34 35 31 C 0.000000 32 H 6.376771 0.000000 33 H 2.972129 4.165173 0.000000 34 H 4.434431 4.965692 4.924724 0.000000 35 H 2.796608 7.125239 4.720578 3.515377 0.000000 36 H 7.805708 8.861326 8.518316 5.286011 5.201889 37 H 9.093221 8.517825 9.254921 5.684309 6.805402 38 H 11.009682 9.276760 10.904655 7.065831 8.938822 39 H 9.467838 7.465548 9.520326 5.037421 8.088551 40 H 7.143697 6.519337 7.580980 2.783282 5.628340 41 H 3.371838 5.125039 4.127380 3.185703 4.516306 42 H 3.388287 7.774431 4.645850 6.937067 6.028440 43 H 2.134542 7.864223 3.942674 6.556791 4.534060 44 H 2.799576 5.165052 2.694554 3.631023 2.580164 45 H 4.099090 4.604308 3.798731 2.525941 3.094544 46 H 4.288565 7.319558 6.176976 2.624379 3.062927 47 H 4.442128 8.545725 6.759407 3.894352 2.514835 48 H 3.111808 7.776609 5.647065 3.725733 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304742 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866785 10.172371 7.450321 5.536672 42 H 11.070697 12.230983 13.937832 11.671982 9.566225 43 H 9.655718 11.096955 13.091863 11.581497 9.261054 44 H 5.955879 7.009084 8.972990 8.261330 6.070388 45 H 4.829069 5.474482 7.277477 6.600900 4.538179 46 H 5.804392 6.861111 8.438396 6.353560 4.009379 47 H 5.388481 6.968939 8.867616 7.527618 5.133107 48 H 6.710687 8.105499 9.918305 8.070998 5.680798 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522796 6.479787 6.126908 4.755447 4.377549 47 H 4.896042 6.910788 6.020251 4.915509 4.848515 48 H 3.518273 5.183747 4.622191 4.442339 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722505 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940450297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000027 -0.000018 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3230 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2205 1155. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000002956 -0.000001285 2 9 -0.000001025 -0.000001317 -0.000000254 3 9 0.000001053 0.000002907 0.000000900 4 8 0.000000441 0.000000762 0.000000323 5 7 -0.000001964 0.000000640 0.000000830 6 7 -0.000002096 0.000001526 0.000001272 7 7 -0.000002864 0.000002201 0.000001672 8 7 0.000000668 -0.000000986 -0.000000436 9 7 0.000001304 0.000001188 0.000000164 10 6 -0.000002611 0.000002155 0.000001689 11 6 -0.000002626 0.000001277 0.000001242 12 6 -0.000001472 -0.000000349 0.000000278 13 6 -0.000000032 0.000000169 0.000000108 14 6 0.000000563 -0.000001194 -0.000000642 15 6 0.000001879 -0.000000886 -0.000000876 16 6 0.000000254 -0.000001487 -0.000000755 17 6 0.000000200 -0.000002609 -0.000001104 18 6 0.000000418 -0.000001527 -0.000000859 19 6 0.000001129 0.000000818 -0.000000009 20 6 0.000000608 -0.000000921 -0.000000541 21 6 0.000000194 -0.000001417 -0.000000632 22 6 0.000000389 -0.000000915 -0.000000438 23 6 0.000000894 0.000000216 -0.000000167 24 6 0.000001365 0.000000736 -0.000000180 25 6 0.000001265 0.000000103 -0.000000291 26 6 -0.000000046 0.000000394 0.000000153 27 6 0.000000539 0.000001493 0.000000431 28 6 0.000000494 0.000001882 0.000000640 29 6 0.000000050 0.000001202 0.000000481 30 6 -0.000000381 0.000000107 0.000000103 31 6 -0.000000428 -0.000000298 0.000000021 32 1 -0.000002811 0.000002961 0.000002021 33 1 -0.000002584 0.000000821 0.000001046 34 1 0.000000514 0.000000610 0.000000007 35 1 0.000000095 -0.000001766 -0.000000761 36 1 0.000000072 -0.000003325 -0.000001356 37 1 -0.000000286 -0.000002258 -0.000000872 38 1 0.000000043 -0.000001304 -0.000000561 39 1 0.000001850 0.000001555 0.000000130 40 1 0.000001515 0.000000571 -0.000000177 41 1 0.000000857 0.000002048 0.000000609 42 1 0.000000125 0.000001508 0.000000606 43 1 -0.000000826 -0.000000461 0.000000045 44 1 -0.000001813 -0.000000920 0.000000158 45 1 -0.000001503 -0.000000541 0.000000137 46 1 0.000002245 -0.000000179 -0.000000738 47 1 0.000002299 -0.000001619 -0.000001324 48 1 0.000001964 -0.000000613 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000036 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= 2.36D-11 DEPred=-1.70D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.19598712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 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0.00000 -1.04202 D48 -0.02091 -0.00000 0.00000 -0.00000 -0.00000 -0.02092 D49 -3.13086 -0.00000 0.00000 -0.00000 -0.00000 -3.13087 D50 2.04806 0.00000 0.00000 -0.00000 -0.00000 2.04806 D51 -1.06188 0.00000 0.00000 -0.00000 -0.00000 -1.06189 D52 -2.12303 -0.00000 0.00000 -0.00000 -0.00000 -2.12303 D53 1.05021 -0.00000 0.00000 -0.00000 -0.00000 1.05021 D54 1.01284 0.00000 0.00000 0.00000 0.00000 1.01284 D55 3.10673 0.00000 0.00000 0.00000 0.00000 3.10673 D56 -1.08296 0.00000 0.00000 0.00000 0.00000 -1.08296 D57 -1.11989 0.00000 0.00000 0.00000 0.00000 -1.11989 D58 0.97399 0.00000 0.00000 0.00000 0.00000 0.97399 D59 3.06749 0.00000 0.00000 0.00000 0.00000 3.06749 D60 3.09459 -0.00000 0.00000 0.00000 0.00000 3.09460 D61 -1.09471 -0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.35114 -0.00000 0.00000 -0.00004 -0.00004 2.35110 D64 -0.81282 -0.00000 0.00000 -0.00003 -0.00003 -0.81285 D65 -1.79291 -0.00000 0.00000 -0.00004 -0.00004 -1.79294 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0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 0.00000 0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.360936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963062 7.947355 6.664806 2 9 0 -2.011677 10.803067 2.889771 3 9 0 2.350249 9.529776 -0.057539 4 8 0 1.107032 8.410681 4.442004 5 7 0 1.134229 11.170543 5.057574 6 7 0 2.182600 10.901229 5.861196 7 7 0 2.702061 12.555217 4.412914 8 7 0 -0.483033 7.355945 6.490641 9 7 0 3.712652 4.225155 12.039509 10 6 0 3.095531 11.755701 5.439671 11 6 0 1.462548 12.152710 4.199083 12 6 0 -0.086744 10.392892 5.137866 13 6 0 -0.045009 9.172787 4.182602 14 6 0 -1.330225 8.307880 4.366042 15 6 0 -1.303502 7.079295 3.446894 16 6 0 -1.463212 7.860768 5.798674 17 6 0 -2.194711 7.255886 8.035747 18 6 0 -0.875990 7.013150 7.769637 19 6 0 2.938074 4.698436 11.320606 20 6 0 0.107488 6.424507 8.696824 21 6 0 -0.142975 6.372155 10.074303 22 6 0 0.779615 5.803995 10.938438 23 6 0 1.975775 5.285892 10.427741 24 6 0 2.242407 5.340306 9.055403 25 6 0 1.310186 5.907555 8.199315 26 6 0 0.060978 9.664508 2.744026 27 6 0 1.175189 9.353314 1.965694 28 6 0 1.265680 9.842703 0.671713 29 6 0 0.286418 10.641204 0.103398 30 6 0 -0.830068 10.957708 0.870900 31 6 0 -0.920389 10.467520 2.162841 32 1 0 4.075878 11.808414 5.891475 33 1 0 0.775083 12.536833 3.457789 34 1 0 0.974042 7.975493 5.303718 35 1 0 -2.195510 8.928135 4.118696 36 1 0 -2.751229 7.051351 8.938292 37 1 0 -1.057060 6.792757 10.479326 38 1 0 0.584425 5.766596 12.004077 39 1 0 3.171403 4.937529 8.667982 40 1 0 1.505826 5.947201 7.134050 41 1 0 1.965559 8.736557 2.373466 42 1 0 0.399753 11.002890 -0.911422 43 1 0 -1.629390 11.578499 0.483759 44 1 0 -0.934967 11.038165 4.903600 45 1 0 -0.171374 10.052838 6.171524 46 1 0 -0.415536 6.478920 3.655492 47 1 0 -2.191336 6.465061 3.611118 48 1 0 -1.283042 7.385930 2.398721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828159 0.000000 3 F 8.713510 5.416115 0.000000 4 O 4.660599 4.226025 4.800402 0.000000 5 N 5.455266 3.838115 5.507740 2.827810 0.000000 6 N 5.987404 5.141105 6.077863 3.061664 1.348118 7 N 7.641796 5.254457 5.409438 4.440963 2.188837 8 N 2.555512 5.213988 7.458666 2.799587 4.384105 9 N 9.343841 12.639405 13.279071 9.057039 10.180083 10 C 7.260234 5.787319 5.977416 4.017291 2.082093 11 C 6.584134 3.950451 5.078054 3.766721 1.345158 12 C 4.072518 2.987899 5.803115 2.416296 1.449815 13 C 4.022196 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723255 3.831237 5.624571 2.928055 5.027438 16 C 1.734138 4.173686 7.184936 2.957889 4.272065 17 C 1.716966 6.252765 9.556596 5.014982 5.939351 18 C 2.539539 6.282225 8.832141 4.118083 5.355388 19 C 8.188734 11.525864 12.375362 8.027991 9.185184 20 C 3.984525 7.575257 9.555708 4.800778 6.068212 21 C 4.696681 8.645376 10.901420 6.118896 7.058565 22 C 6.071701 9.877402 11.715795 7.007543 7.969325 23 C 6.755381 10.156770 11.317768 6.807941 8.010993 24 C 6.293533 9.271138 10.030404 5.656829 7.155582 25 C 4.977565 7.949344 9.076225 4.519325 6.131928 26 C 5.240797 2.369273 3.620454 2.355725 2.961843 27 C 6.417437 3.621024 2.346354 2.650531 3.586603 28 C 7.575736 4.072242 1.343883 4.036206 4.584345 29 C 7.801796 3.615427 2.349590 4.946933 5.053993 30 C 6.868860 2.344345 3.607687 4.795049 4.629471 31 C 5.549004 1.353487 4.062822 3.679078 3.618726 32 H 8.065513 6.861434 6.600058 4.739157 3.123391 33 H 6.732162 3.330859 4.886826 4.254880 2.134256 34 H 4.165831 4.768315 5.749158 0.974487 3.208519 35 H 2.834386 2.249316 6.202164 3.358433 4.122748 36 H 2.452842 7.155901 10.634503 6.078697 6.864729 37 H 4.417748 8.636852 11.407303 6.614395 7.304940 38 H 6.771129 10.732025 12.757831 8.028029 8.818097 39 H 7.120635 9.729162 9.894330 5.846649 7.485693 40 H 4.918513 7.346167 8.078790 3.670815 5.633218 41 H 6.582534 4.511700 2.585917 2.263210 3.717504 42 H 8.834254 4.505995 2.589134 5.989905 6.016351 43 H 7.291723 2.556625 4.508636 5.761144 5.359459 44 H 4.094890 2.295666 6.138468 3.359539 2.079135 45 H 3.531276 3.836595 6.740431 2.705965 2.048109 46 H 4.207394 4.672498 5.544717 2.582347 5.136043 47 H 3.481058 4.401240 6.593748 3.918550 5.940806 48 H 4.619215 3.528295 4.881608 3.307200 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480049 6.441600 0.000000 9 N 9.224022 11.339144 7.628601 0.000000 10 C 1.319563 1.359513 5.767886 10.032339 0.000000 11 C 2.201658 1.320655 5.660872 11.374593 2.088853 12 C 2.435474 3.602588 3.348147 10.005451 3.474940 13 C 3.281376 4.363516 2.969819 10.016489 4.256131 14 C 4.615289 5.856740 2.477466 10.048948 5.712045 15 C 5.708673 6.852989 3.164507 10.350891 6.722456 16 C 4.747658 6.427106 1.301697 8.885678 6.006789 17 C 6.097381 8.073798 2.308074 7.753217 7.414485 18 C 5.302290 7.401659 1.381215 6.860056 6.610106 19 C 8.297623 10.464270 6.488058 1.157923 9.187774 20 C 5.691039 7.916395 2.466482 5.385898 6.925249 21 C 6.608410 8.853012 3.731771 4.830890 7.807067 22 C 7.329976 9.584220 4.877061 3.508247 8.427497 23 C 7.240726 9.463019 5.082481 2.596094 8.245794 24 C 6.413298 8.591794 4.250744 3.508571 7.413408 25 C 5.582534 7.775961 2.869327 4.832122 6.708495 26 C 3.968313 4.256373 4.434245 11.372215 4.565972 27 C 4.311132 4.309572 5.216735 11.585270 4.639794 28 C 5.375124 4.839164 6.565203 12.913996 5.453562 29 C 6.067566 5.298179 7.223701 13.977679 6.132620 30 C 5.829444 5.251080 6.683908 13.809468 6.076248 31 C 4.847110 4.747995 5.348181 12.569040 5.340846 32 H 2.099620 2.152030 6.400559 9.769139 1.080735 33 H 3.229965 2.150778 6.133731 12.302814 3.150000 34 H 3.214238 4.975284 1.978812 8.181437 4.336954 35 H 5.108548 6.101516 3.321217 10.943659 6.142900 36 H 6.973719 8.972735 3.350893 7.706276 8.279847 37 H 6.978687 9.172693 4.068942 5.637101 8.202008 38 H 8.164166 10.401708 5.836392 3.487564 9.233984 39 H 6.664946 8.738139 4.893307 3.488211 7.544218 40 H 5.159514 7.245788 2.520733 5.647925 6.255938 41 H 4.110617 4.391349 4.985261 10.809139 4.449009 42 H 7.004087 6.004906 8.298798 14.987982 6.940485 43 H 6.626220 5.929056 7.431469 14.701851 6.849624 44 H 3.264195 3.971171 4.035057 10.905901 4.128818 45 H 2.521362 4.196575 2.733533 9.136783 3.756064 46 H 5.583213 6.871280 2.968468 9.613175 6.584474 47 H 6.623726 7.853548 3.464625 10.531477 7.699703 48 H 6.029655 6.830779 4.169499 11.308945 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339601 1.550137 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435027 2.956853 2.518806 1.506662 2.483360 17 C 7.216260 4.762567 4.810660 3.914175 4.677928 18 C 6.680770 4.355661 4.268651 3.669757 4.344335 19 C 10.414388 8.933232 8.936985 8.922580 9.254988 20 C 7.407980 5.334040 5.287201 4.936577 5.475528 21 C 8.397066 6.366937 6.524207 6.143357 6.765310 22 C 9.283936 7.446823 7.594081 7.342837 7.879657 23 C 9.285083 7.636635 7.628451 7.536992 7.918470 24 C 8.402432 6.804458 6.607901 6.600023 6.859513 25 C 7.418021 5.607328 5.350913 5.237110 5.548860 26 C 3.205111 2.506558 1.523983 2.531170 3.006518 27 C 3.592662 3.568736 2.536958 3.623769 3.675462 28 C 4.221046 4.698754 3.806972 4.768907 4.683881 29 C 4.521345 5.054382 4.348103 5.121335 5.137510 30 C 4.214371 4.367900 3.843128 4.414494 4.679954 31 C 3.558726 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460836 5.181552 6.618659 7.568241 33 H 1.081515 2.856903 3.537614 4.810540 5.839979 34 H 4.348332 2.645107 1.931030 2.509854 3.072161 35 H 4.877062 2.762447 2.165317 1.092984 2.159909 36 H 8.138788 5.719144 5.868620 4.950110 5.679098 37 H 8.632437 6.514113 6.807167 6.304162 7.042580 38 H 10.122820 8.306499 8.554168 8.274273 8.860747 39 H 8.657372 7.268991 6.957108 7.080298 7.202201 40 H 6.864710 5.126909 4.639023 4.612793 4.771696 41 H 3.905893 3.820642 2.739645 3.875090 3.819100 42 H 5.344987 6.099399 5.431038 6.173129 6.106602 43 H 4.867590 5.044416 4.688193 5.085132 5.397148 44 H 2.736171 1.091211 2.188949 2.810632 4.234438 45 H 3.312051 1.091443 2.178593 2.765426 4.188948 46 H 6.001215 4.198180 2.769848 2.164863 1.091992 47 H 6.785714 4.710427 3.502156 2.169655 1.092017 48 H 5.788070 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315447 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939347 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236337 5.758851 10.319752 6.777578 27 C 4.886777 7.252653 6.585549 10.596699 7.417952 28 C 6.136827 8.537853 7.935594 11.944008 8.799312 29 C 6.574815 8.974327 8.560677 12.968174 9.573898 30 C 5.854474 8.179289 7.946963 12.750441 9.092525 31 C 4.506562 6.813921 6.585652 11.490637 7.752124 32 H 6.802503 8.040131 7.144442 9.017864 7.252901 33 H 5.688172 7.593799 7.199247 11.311185 8.077977 34 H 2.489649 4.245329 3.229471 7.127375 3.830097 35 H 2.120816 4.259074 4.328703 9.803650 5.703614 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818102 2.734925 2.724660 4.588577 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879598 4.636445 2.673578 3.405806 40 H 3.776262 4.027367 2.685753 4.597609 2.150682 41 H 4.924990 7.180645 6.337445 9.864256 6.984473 42 H 7.639958 10.041071 9.638793 13.993275 10.647319 43 H 6.488255 8.719925 8.630993 13.624766 9.850625 44 H 3.343061 5.069806 4.941497 9.816852 6.063094 45 H 2.571582 3.923284 3.505731 8.053033 4.429412 46 H 2.756874 4.791219 4.174160 8.553994 5.068683 47 H 2.695099 4.494748 4.395886 9.426983 5.581275 48 H 3.437675 5.711752 5.399203 10.229393 6.521043 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038292 9.086714 9.048657 7.955553 6.740578 27 C 8.739245 9.657343 9.422902 8.216274 7.123869 28 C 10.121152 11.043236 10.791146 9.566181 8.494243 29 C 10.854865 11.876023 11.752674 10.586019 9.433950 30 C 10.305436 11.423973 11.461913 10.391409 9.153710 31 C 8.942462 10.082142 10.175736 9.154180 7.887191 32 H 8.052806 8.508245 8.217751 7.430241 6.913416 33 H 9.089793 10.064355 10.129069 9.234518 8.167970 34 H 5.155279 6.041794 5.873077 4.756900 3.574052 35 H 6.798176 8.069727 8.394617 7.545773 6.169705 36 H 2.924863 4.245391 5.261166 5.279942 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327017 9.130451 8.762337 7.500630 6.509477 42 H 11.934170 12.945732 12.796270 11.610246 10.478400 43 H 11.013354 12.183945 12.307594 11.286228 10.016512 44 H 7.009641 8.170410 8.489829 7.732966 6.498124 45 H 5.364692 6.456045 6.741617 6.029183 4.846682 46 H 6.425482 7.411154 7.280456 6.125369 4.893967 47 H 6.780647 7.934303 8.075989 7.110793 5.798536 48 H 7.825730 8.926580 8.916008 7.805432 6.523597 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533732 5.463815 6.245571 7.015998 7.070940 33 H 3.044611 3.538535 3.906564 3.883831 3.429598 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287388 8.326639 9.605391 10.008481 9.166968 37 H 8.326573 9.166314 10.530269 11.147886 10.474740 38 H 10.060629 10.676267 12.062389 12.863778 12.365115 39 H 8.192212 8.270713 9.572504 10.686775 10.632442 40 H 5.931127 6.198615 7.549464 8.541118 8.353959 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990335 4.917403 4.969034 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347507 3.694315 4.800464 5.516767 5.290116 47 H 4.007646 4.731058 5.656812 5.990287 5.435598 48 H 2.667872 3.178209 3.938816 4.281182 3.911141 31 32 33 34 35 31 C 0.000000 32 H 6.376786 0.000000 33 H 2.972133 4.165174 0.000000 34 H 4.434431 4.965695 4.924719 0.000000 35 H 2.796607 7.125242 4.720585 3.515376 0.000000 36 H 7.805698 8.861272 8.518293 5.286002 5.201889 37 H 9.093211 8.517761 9.254898 5.684291 6.805404 38 H 11.009682 9.276730 10.904655 7.065822 8.938826 39 H 9.467864 7.465664 9.520394 5.037450 8.088554 40 H 7.143720 6.519432 7.581038 2.783322 5.628341 41 H 3.371838 5.125050 4.127358 3.185703 4.516307 42 H 3.388287 7.774457 4.645843 6.937067 6.028439 43 H 2.134542 7.864245 3.942683 6.556791 4.534058 44 H 2.799573 5.165051 2.694559 3.631029 2.580168 45 H 4.099089 4.604305 3.798733 2.525952 3.094542 46 H 4.288568 7.319558 6.176971 2.624368 3.062927 47 H 4.442127 8.545725 6.759406 3.894344 2.514833 48 H 3.111809 7.776614 5.647062 3.725724 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294354 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479221 0.000000 41 H 8.257419 8.866767 10.172359 7.450344 5.536698 42 H 11.070692 12.230971 13.937826 11.672002 9.566243 43 H 9.655709 11.096947 13.091865 11.581520 9.261073 44 H 5.955857 7.009074 8.973002 8.261393 6.070444 45 H 4.829035 5.474461 7.277484 6.600974 4.538250 46 H 5.804405 6.861105 8.438377 6.353510 4.009330 47 H 5.388506 6.968948 8.867607 7.527562 5.133052 48 H 6.710700 8.105498 9.918293 8.070959 5.680762 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484644 5.966339 4.506570 0.000000 45 H 4.552398 7.169164 6.066640 1.778082 0.000000 46 H 3.522802 6.479792 6.126910 4.755449 4.377548 47 H 4.896045 6.910788 6.020249 4.915511 4.848512 48 H 3.518273 5.183748 4.622193 4.442341 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8935383289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000023 0.000016 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3437 3364. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000064 -0.000002976 -0.000001201 2 9 -0.000000983 -0.000001312 -0.000000281 3 9 0.000001013 0.000002918 0.000000935 4 8 0.000000396 0.000001007 0.000000129 5 7 -0.000002107 0.000000819 0.000000948 6 7 -0.000002051 0.000001338 0.000001049 7 7 -0.000003000 0.000002178 0.000001780 8 7 0.000000619 -0.000000880 -0.000000623 9 7 0.000001264 0.000001285 0.000000138 10 6 -0.000002635 0.000002292 0.000001679 11 6 -0.000002424 0.000001109 0.000001149 12 6 -0.000001326 -0.000000170 0.000000291 13 6 -0.000000085 -0.000000198 -0.000000042 14 6 0.000000501 -0.000001079 -0.000000588 15 6 0.000001855 -0.000000847 -0.000000904 16 6 0.000000506 -0.000001510 -0.000000736 17 6 0.000000119 -0.000002706 -0.000001196 18 6 0.000000482 -0.000001460 -0.000000691 19 6 0.000001150 0.000000727 -0.000000000 20 6 0.000000610 -0.000000949 -0.000000548 21 6 0.000000201 -0.000001465 -0.000000684 22 6 0.000000362 -0.000000900 -0.000000513 23 6 0.000001001 0.000000184 -0.000000200 24 6 0.000001406 0.000000726 -0.000000032 25 6 0.000001163 0.000000196 -0.000000255 26 6 0.000000019 0.000000406 0.000000222 27 6 0.000000465 0.000001487 0.000000512 28 6 0.000000608 0.000001830 0.000000569 29 6 0.000000095 0.000001182 0.000000489 30 6 -0.000000493 0.000000111 0.000000209 31 6 -0.000000485 -0.000000226 0.000000012 32 1 -0.000002824 0.000002936 0.000002011 33 1 -0.000002608 0.000000811 0.000001100 34 1 0.000000478 0.000000491 0.000000171 35 1 0.000000141 -0.000001746 -0.000000759 36 1 -0.000000008 -0.000003313 -0.000001396 37 1 -0.000000288 -0.000002309 -0.000000866 38 1 0.000000032 -0.000001300 -0.000000542 39 1 0.000001828 0.000001594 0.000000136 40 1 0.000001545 0.000000580 -0.000000222 41 1 0.000000878 0.000002023 0.000000591 42 1 0.000000134 0.000001527 0.000000576 43 1 -0.000000792 -0.000000449 0.000000037 44 1 -0.000001900 -0.000000890 0.000000148 45 1 -0.000001474 -0.000000616 0.000000229 46 1 0.000002297 -0.000000209 -0.000000707 47 1 0.000002299 -0.000001641 -0.000001320 48 1 0.000001950 -0.000000606 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000038 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.00D-11 DEPred=-1.36D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.46466473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92737 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 -0.00000 0.00000 -0.00000 -0.00000 2.10276 A56 2.09402 -0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 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-0.00000 -0.00747 D11 -3.14037 -0.00000 0.00000 0.00000 0.00000 -3.14037 D12 -3.07918 -0.00000 0.00000 0.00000 0.00000 -3.07918 D13 0.07110 0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57217 0.00000 0.00000 0.00001 0.00001 -1.57216 D15 2.57283 0.00000 0.00000 0.00001 0.00001 2.57284 D16 0.52018 0.00000 0.00000 0.00001 0.00001 0.52018 D17 1.49266 0.00000 0.00000 0.00000 0.00000 1.49266 D18 -0.64553 0.00000 0.00000 0.00000 0.00000 -0.64553 D19 -2.69818 -0.00000 0.00000 0.00000 0.00000 -2.69818 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D25 3.13754 -0.00000 0.00000 -0.00000 -0.00000 3.13754 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 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-0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.372874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963081 7.947309 6.664790 2 9 0 -2.011665 10.803090 2.889790 3 9 0 2.350234 9.529767 -0.057547 4 8 0 1.107024 8.410660 4.441995 5 7 0 1.134249 11.170523 5.057575 6 7 0 2.182629 10.901193 5.861180 7 7 0 2.702082 12.555193 4.412909 8 7 0 -0.483038 7.355951 6.490642 9 7 0 3.712670 4.225224 12.039529 10 6 0 3.095559 11.755663 5.439652 11 6 0 1.462563 12.152695 4.199089 12 6 0 -0.086728 10.392879 5.137874 13 6 0 -0.045009 9.172779 4.182602 14 6 0 -1.330234 8.307885 4.366042 15 6 0 -1.303528 7.079306 3.446884 16 6 0 -1.463220 7.860762 5.798671 17 6 0 -2.194728 7.255840 8.035730 18 6 0 -0.876000 7.013135 7.769631 19 6 0 2.938087 4.698488 11.320621 20 6 0 0.107482 6.424506 8.696822 21 6 0 -0.142998 6.372127 10.074297 22 6 0 0.779598 5.803984 10.938436 23 6 0 1.975781 5.285926 10.427750 24 6 0 2.242430 5.340367 9.055416 25 6 0 1.310203 5.907599 8.199324 26 6 0 0.060976 9.664508 2.744029 27 6 0 1.175180 9.353306 1.965690 28 6 0 1.265671 9.842701 0.671711 29 6 0 0.286416 10.641218 0.103406 30 6 0 -0.830064 10.957730 0.870915 31 6 0 -0.920384 10.467535 2.162853 32 1 0 4.075913 11.808365 5.891444 33 1 0 0.775092 12.536831 3.457808 34 1 0 0.974036 7.975476 5.303710 35 1 0 -2.195513 8.928151 4.118704 36 1 0 -2.751252 7.051286 8.938267 37 1 0 -1.057102 6.792694 10.479313 38 1 0 0.584393 5.766564 12.004073 39 1 0 3.171445 4.937624 8.668003 40 1 0 1.505858 5.947265 7.134061 41 1 0 1.965545 8.736538 2.373455 42 1 0 0.399751 11.002908 -0.911412 43 1 0 -1.629380 11.578532 0.483781 44 1 0 -0.934949 11.038159 4.903619 45 1 0 -0.171351 10.052819 6.171531 46 1 0 -0.415566 6.478922 3.655472 47 1 0 -2.191366 6.465079 3.611110 48 1 0 -1.283073 7.385949 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828178 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660608 4.226025 4.800400 0.000000 5 N 5.455305 3.838108 5.507737 2.827813 0.000000 6 N 5.987449 5.141098 6.077847 3.061661 1.348118 7 N 7.641834 5.254443 5.409433 4.440969 2.188837 8 N 2.555512 5.213982 7.458665 2.799583 4.384091 9 N 9.343842 12.639385 13.279068 9.057030 10.180035 10 C 7.260278 5.787308 5.977401 4.017292 2.082093 11 C 6.584169 3.950438 5.078057 3.766728 1.345158 12 C 4.072553 2.987899 5.803115 2.416296 1.449815 13 C 4.022210 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440607 3.840129 15 C 3.723233 3.831237 5.624568 2.928055 5.027438 16 C 1.734138 4.173688 7.184935 2.957890 4.272070 17 C 1.716966 6.252775 9.556597 5.014989 5.939380 18 C 2.539539 6.282224 8.832142 4.118085 5.355392 19 C 8.188735 11.525846 12.375360 8.027983 9.185141 20 C 3.984525 7.575249 9.555708 4.800776 6.068199 21 C 4.696680 8.645374 10.901429 6.118905 7.058574 22 C 6.071700 9.877395 11.715802 7.007548 7.969320 23 C 6.755382 10.156755 11.317767 6.807934 8.010957 24 C 6.293535 9.271117 10.030393 5.656810 7.155524 25 C 4.977567 7.949327 9.076215 4.519305 6.131877 26 C 5.240807 2.369273 3.620454 2.355725 2.961839 27 C 6.417442 3.621024 2.346354 2.650530 3.586601 28 C 7.575740 4.072242 1.343883 4.036204 4.584341 29 C 7.801803 3.615427 2.349590 4.946932 5.053986 30 C 6.868870 2.344345 3.607688 4.795048 4.629463 31 C 5.549017 1.353488 4.062822 3.679077 3.618719 32 H 8.065559 6.861422 6.600036 4.739156 3.123391 33 H 6.732189 3.330843 4.886843 4.254890 2.134255 34 H 4.165840 4.768315 5.749158 0.974487 3.208516 35 H 2.834389 2.249317 6.202164 3.358433 4.122745 36 H 2.452841 7.155914 10.634505 6.078706 6.864765 37 H 4.417746 8.636859 11.407319 6.614414 7.304974 38 H 6.771127 10.732021 12.757843 8.028039 8.818103 39 H 7.120637 9.729135 9.894311 5.846619 7.485612 40 H 4.918516 7.346145 8.078770 3.670777 5.633144 41 H 6.582537 4.511701 2.585917 2.263208 3.717505 42 H 8.834261 4.505995 2.589134 5.989904 6.016344 43 H 7.291736 2.556625 4.508636 5.761144 5.359450 44 H 4.094923 2.295666 6.138472 3.359540 2.079135 45 H 3.531321 3.836598 6.740429 2.705961 2.048109 46 H 4.207373 4.672497 5.544710 2.582346 5.136043 47 H 3.481022 4.401243 6.593746 3.918550 5.940806 48 H 4.619194 3.528293 4.881607 3.307203 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480038 6.441590 0.000000 9 N 9.223968 11.339092 7.628601 0.000000 10 C 1.319563 1.359513 5.767877 10.032283 0.000000 11 C 2.201658 1.320655 5.660860 11.374545 2.088853 12 C 2.435474 3.602588 3.348130 10.005410 3.474939 13 C 3.281373 4.363516 2.969812 10.016474 4.256129 14 C 4.615289 5.856739 2.477467 10.048950 5.712045 15 C 5.708671 6.852988 3.164522 10.350921 6.722455 16 C 4.747667 6.427111 1.301697 8.885678 6.006797 17 C 6.097419 8.073830 2.308074 7.753218 7.414524 18 C 5.302300 7.401666 1.381215 6.860056 6.610117 19 C 8.297575 10.464225 6.488058 1.157923 9.187726 20 C 5.691030 7.916387 2.466482 5.385899 6.925243 21 C 6.608429 8.853028 3.731772 4.830890 7.807089 22 C 7.329978 9.584221 4.877061 3.508247 8.427502 23 C 7.240688 9.462984 5.082481 2.596094 8.245757 24 C 6.413229 8.591732 4.250744 3.508572 7.413339 25 C 5.582475 7.775910 2.869326 4.832122 6.708437 26 C 3.968303 4.256367 4.434241 11.372202 4.565962 27 C 4.311119 4.309570 5.216733 11.585262 4.639783 28 C 5.375109 4.839157 6.565201 12.913989 5.453547 29 C 6.067550 5.298165 7.223698 13.977668 6.132601 30 C 5.829430 5.251063 6.683904 13.809453 6.076231 31 C 4.847100 4.747982 5.348176 12.569024 5.340833 32 H 2.099620 2.152030 6.400552 9.769079 1.080735 33 H 3.229964 2.150778 6.133718 12.302768 3.150000 34 H 3.214232 4.975287 1.978809 8.181427 4.336952 35 H 5.108546 6.101511 3.321216 10.943656 6.142897 36 H 6.973768 8.972777 3.350893 7.706279 8.279896 37 H 6.978737 9.172738 4.068944 5.637100 8.202063 38 H 8.164184 10.401724 5.836393 3.487564 9.234006 39 H 6.664845 8.738048 4.893306 3.488212 7.544114 40 H 5.159423 7.245711 2.520732 5.647925 6.255850 41 H 4.110606 4.391354 4.985259 10.809134 4.449002 42 H 7.004071 6.004891 8.298796 14.987972 6.940464 43 H 6.626207 5.929037 7.431465 14.701835 6.849605 44 H 3.264196 3.971169 4.035037 10.905854 4.128819 45 H 2.521364 4.196576 2.733511 9.136733 3.756065 46 H 5.583211 6.871281 2.968488 9.613215 6.584474 47 H 6.623726 7.853547 3.464641 10.531516 7.699703 48 H 6.029651 6.830777 4.169512 11.308976 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956856 2.518807 1.506662 2.483360 17 C 7.216286 4.762588 4.810669 3.914174 4.677918 18 C 6.680773 4.355658 4.268651 3.669758 4.344341 19 C 10.414345 8.933194 8.936971 8.922582 9.255016 20 C 7.407968 5.334024 5.287196 4.936578 5.475542 21 C 8.397075 6.366937 6.524210 6.143359 6.765318 22 C 9.283931 7.446812 7.594080 7.342839 7.879671 23 C 9.285048 7.636602 7.628439 7.536994 7.918495 24 C 8.402376 6.804409 6.607880 6.600024 6.859545 25 C 7.417973 5.607283 5.350893 5.237111 5.548889 26 C 3.205109 2.506558 1.523983 2.531169 3.006517 27 C 3.592665 3.568736 2.536957 3.623768 3.675459 28 C 4.221046 4.698754 3.806972 4.768906 4.683879 29 C 4.521339 5.054382 4.348103 5.121334 5.137507 30 C 4.214360 4.367900 3.843128 4.414494 4.679952 31 C 3.558717 3.090519 2.553833 3.112251 3.643574 32 H 3.132447 4.460835 5.181550 6.618659 7.568240 33 H 1.081515 2.856902 3.537618 4.810538 5.839979 34 H 4.348334 2.645101 1.931029 2.509857 3.072169 35 H 4.877056 2.762446 2.165316 1.092984 2.159909 36 H 8.138822 5.719171 5.868631 4.950109 5.679083 37 H 8.632470 6.514133 6.807180 6.304165 7.042580 38 H 10.122827 8.306496 8.554171 8.274275 8.860757 39 H 8.657293 7.268927 6.957078 7.080299 7.202240 40 H 6.864641 5.126848 4.638991 4.612795 4.771734 41 H 3.905901 3.820642 2.739645 3.875088 3.819097 42 H 5.344980 6.099399 5.431038 6.173129 6.106599 43 H 4.867576 5.044416 4.688194 5.085132 5.397147 44 H 2.736169 1.091211 2.188950 2.810629 4.234436 45 H 3.312051 1.091443 2.178593 2.765429 4.188950 46 H 6.001216 4.198179 2.769846 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169655 1.092018 48 H 5.788069 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715930 3.024285 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263977 1.438170 2.789806 24 C 5.539912 4.939349 3.765103 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722157 1.400441 26 C 3.861024 6.236344 5.758852 10.319740 6.777575 27 C 4.886776 7.252657 6.585550 10.596693 7.417950 28 C 6.136827 8.537856 7.935595 11.944002 8.799310 29 C 6.574816 8.974331 8.560677 12.968165 9.573895 30 C 5.854475 8.179296 7.946963 12.750428 9.092521 31 C 4.506563 6.813929 6.585652 11.490623 7.752119 32 H 6.802512 8.040173 7.144456 9.017813 7.252898 33 H 5.688172 7.593817 7.199246 11.311145 8.077963 34 H 2.489651 4.245336 3.229474 7.127367 3.830096 35 H 2.120816 4.259074 4.328702 9.803647 5.703612 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818103 2.734921 2.724660 4.588576 2.160809 38 H 6.861880 5.068452 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636445 2.673579 3.405806 40 H 3.776263 4.027370 2.685754 4.597609 2.150682 41 H 4.924989 7.180648 6.337446 9.864252 6.984473 42 H 7.639958 10.041076 9.638793 13.993266 10.647317 43 H 6.488257 8.719933 8.630993 13.624752 9.850620 44 H 3.343059 5.069822 4.941489 9.816810 6.063072 45 H 2.571588 3.923313 3.505729 8.052987 4.429390 46 H 2.756875 4.791209 4.174169 8.554031 5.068704 47 H 2.695097 4.494728 4.395890 9.427019 5.581292 48 H 3.437675 5.711742 5.399208 10.229421 6.521057 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038296 9.086714 9.048647 7.955535 6.740562 27 C 8.739252 9.657347 9.422897 8.216259 7.123855 28 C 10.121158 11.043240 10.791142 9.566168 8.494231 29 C 10.854870 11.876024 11.752667 10.586005 9.433937 30 C 10.305438 11.423971 11.461903 10.391393 9.153695 31 C 8.942463 10.082139 10.175724 9.154162 7.887174 32 H 8.052835 8.508256 8.217714 7.430166 6.913356 33 H 9.089796 10.064346 10.129036 9.234468 8.167927 34 H 5.155288 6.041798 5.873070 4.756881 3.574031 35 H 6.798173 8.069725 8.394614 7.545771 6.169703 36 H 2.924861 4.245391 5.261169 5.279946 4.283629 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327026 9.130458 8.762334 7.500617 6.509464 42 H 11.934174 12.945734 12.796263 11.610233 10.478388 43 H 11.013355 12.183941 12.307583 11.286211 10.016498 44 H 7.009633 8.170391 8.489791 7.732916 6.498079 45 H 5.364689 6.456028 6.741576 6.029124 4.846628 46 H 6.425497 7.411176 7.280490 6.125410 4.894005 47 H 6.780651 7.934317 8.076019 7.110836 5.798575 48 H 7.825738 8.926594 8.916033 7.805464 6.523624 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533721 5.463800 6.245551 7.015975 7.070920 33 H 3.044616 3.538548 3.906577 3.883834 3.429593 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065929 36 H 7.287396 8.326644 9.605395 10.008487 9.166976 37 H 8.326586 9.166329 10.530284 11.147898 10.474750 38 H 10.060633 10.676276 12.062398 12.863783 12.365116 39 H 8.192186 8.270690 9.572483 10.686753 10.632419 40 H 5.931101 6.198590 7.549442 8.541097 8.353939 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746382 3.990339 4.917407 4.969038 4.034870 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347503 3.694308 4.800458 5.516761 5.290112 47 H 4.007645 4.731056 5.656810 5.990286 5.435598 48 H 2.667872 3.178208 3.938815 4.281180 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376771 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434431 4.965693 4.924723 0.000000 35 H 2.796608 7.125239 4.720578 3.515377 0.000000 36 H 7.805708 8.861327 8.518318 5.286011 5.201889 37 H 9.093221 8.517825 9.254922 5.684309 6.805402 38 H 11.009682 9.276761 10.904656 7.065831 8.938823 39 H 9.467838 7.465549 9.520325 5.037421 8.088551 40 H 7.143697 6.519338 7.580979 2.783282 5.628340 41 H 3.371838 5.125039 4.127376 3.185703 4.516306 42 H 3.388287 7.774432 4.645847 6.937067 6.028440 43 H 2.134542 7.864224 3.942672 6.556791 4.534060 44 H 2.799576 5.165052 2.694555 3.631023 2.580165 45 H 4.099090 4.604307 3.798731 2.525942 3.094545 46 H 4.288565 7.319557 6.176973 2.624378 3.062927 47 H 4.442128 8.545725 6.759405 3.894350 2.514835 48 H 3.111807 7.776610 5.647062 3.725733 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304742 0.000000 38 H 4.709162 2.464212 0.000000 39 H 6.294358 4.960115 4.302248 0.000000 40 H 4.753631 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866785 10.172371 7.450321 5.536672 42 H 11.070697 12.230983 13.937832 11.671982 9.566224 43 H 9.655718 11.096955 13.091864 11.581497 9.261054 44 H 5.955880 7.009084 8.972991 8.261331 6.070388 45 H 4.829071 5.474483 7.277478 6.600900 4.538179 46 H 5.804391 6.861110 8.438395 6.353559 4.009378 47 H 5.388480 6.968938 8.867614 7.527617 5.133106 48 H 6.710686 8.105498 9.918304 8.070998 5.680798 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484648 5.966344 4.506574 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522795 6.479785 6.126907 4.755447 4.377549 47 H 4.896042 6.910788 6.020251 4.915509 4.848515 48 H 3.518273 5.183746 4.622191 4.442340 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359053 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940800625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000022 -0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3035 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000244 -0.000002943 -0.000001301 2 9 -0.000001041 -0.000001320 -0.000000252 3 9 0.000001095 0.000002913 0.000000875 4 8 0.000000455 0.000000699 0.000000386 5 7 -0.000001984 0.000000625 0.000000733 6 7 -0.000002052 0.000001572 0.000001427 7 7 -0.000002866 0.000002132 0.000001661 8 7 0.000000677 -0.000000962 -0.000000611 9 7 0.000001348 0.000001116 0.000000204 10 6 -0.000002597 0.000002207 0.000001658 11 6 -0.000002622 0.000001353 0.000001260 12 6 -0.000001520 -0.000000439 0.000000253 13 6 -0.000000085 0.000000217 0.000000072 14 6 0.000000585 -0.000001161 -0.000000577 15 6 0.000001837 -0.000000903 -0.000000868 16 6 0.000000093 -0.000001500 -0.000000898 17 6 0.000000154 -0.000002515 -0.000001099 18 6 0.000000312 -0.000001628 -0.000000622 19 6 0.000000803 0.000001053 -0.000000310 20 6 0.000000636 -0.000000891 -0.000000603 21 6 0.000000222 -0.000001415 -0.000000497 22 6 0.000000630 -0.000000988 -0.000000508 23 6 0.000001000 0.000000132 -0.000000040 24 6 0.000001301 0.000000674 0.000000076 25 6 0.000001369 0.000000042 -0.000000304 26 6 -0.000000022 0.000000391 0.000000086 27 6 0.000000502 0.000001522 0.000000462 28 6 0.000000449 0.000001880 0.000000714 29 6 0.000000079 0.000001205 0.000000425 30 6 -0.000000399 0.000000107 0.000000097 31 6 -0.000000369 -0.000000374 0.000000075 32 1 -0.000002830 0.000002970 0.000002032 33 1 -0.000002561 0.000000812 0.000001042 34 1 0.000000550 0.000000642 -0.000000029 35 1 0.000000119 -0.000001787 -0.000000751 36 1 0.000000089 -0.000003305 -0.000001340 37 1 -0.000000291 -0.000002211 -0.000000873 38 1 0.000000035 -0.000001264 -0.000000608 39 1 0.000001800 0.000001537 0.000000103 40 1 0.000001498 0.000000549 -0.000000213 41 1 0.000000852 0.000002076 0.000000604 42 1 0.000000120 0.000001505 0.000000605 43 1 -0.000000850 -0.000000465 0.000000037 44 1 -0.000001805 -0.000000922 0.000000160 45 1 -0.000001497 -0.000000512 0.000000132 46 1 0.000002251 -0.000000182 -0.000000743 47 1 0.000002316 -0.000001616 -0.000001335 48 1 0.000001971 -0.000000629 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000113 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= -6.82D-12 DEPred=-1.37D-11 R= 4.97D-01 Trust test= 4.97D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.27731469D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22937 0.77063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18816 0.00000 0.00000 -0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 -0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 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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=-6.023020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963067 7.947344 6.664803 2 9 0 -2.011673 10.803073 2.889776 3 9 0 2.350247 9.529774 -0.057539 4 8 0 1.107030 8.410676 4.442003 5 7 0 1.134233 11.170539 5.057573 6 7 0 2.182608 10.901222 5.861190 7 7 0 2.702064 12.555213 4.412909 8 7 0 -0.483034 7.355946 6.490642 9 7 0 3.712656 4.225171 12.039513 10 6 0 3.095537 11.755694 5.439663 11 6 0 1.462549 12.152707 4.199082 12 6 0 -0.086740 10.392889 5.137869 13 6 0 -0.045008 9.172785 4.182603 14 6 0 -1.330227 8.307882 4.366042 15 6 0 -1.303507 7.079298 3.446892 16 6 0 -1.463214 7.860767 5.798674 17 6 0 -2.194715 7.255875 8.035743 18 6 0 -0.875993 7.013146 7.769636 19 6 0 2.938077 4.698447 11.320609 20 6 0 0.107486 6.424506 8.696824 21 6 0 -0.142980 6.372149 10.074302 22 6 0 0.779611 5.803992 10.938437 23 6 0 1.975776 5.285899 10.427743 24 6 0 2.242411 5.340319 9.055406 25 6 0 1.310189 5.907564 8.199317 26 6 0 0.060978 9.664508 2.744028 27 6 0 1.175188 9.353312 1.965694 28 6 0 1.265679 9.842702 0.671714 29 6 0 0.286419 10.641208 0.103401 30 6 0 -0.830066 10.957713 0.870904 31 6 0 -0.920387 10.467524 2.162844 32 1 0 4.075887 11.808406 5.891463 33 1 0 0.775082 12.536832 3.457792 34 1 0 0.974041 7.975488 5.303716 35 1 0 -2.195511 8.928139 4.118698 36 1 0 -2.751236 7.051334 8.938286 37 1 0 -1.057070 6.792743 10.479323 38 1 0 0.584418 5.766589 12.004076 39 1 0 3.171411 4.937549 8.667987 40 1 0 1.505832 5.947213 7.134052 41 1 0 1.965557 8.736553 2.373464 42 1 0 0.399754 11.002894 -0.911419 43 1 0 -1.629387 11.578507 0.483765 44 1 0 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6.252767 9.556596 5.014984 5.939360 18 C 2.539539 6.282225 8.832141 4.118084 5.355391 19 C 8.188734 11.525859 12.375360 8.027989 9.185175 20 C 3.984525 7.575255 9.555707 4.800777 6.068211 21 C 4.696681 8.645375 10.901421 6.118898 7.058569 22 C 6.071701 9.877400 11.715795 7.007543 7.969325 23 C 6.755381 10.156766 11.317767 6.807939 8.010986 24 C 6.293534 9.271133 10.030401 5.656825 7.155571 25 C 4.977565 7.949340 9.076222 4.519320 6.131919 26 C 5.240799 2.369273 3.620454 2.355725 2.961841 27 C 6.417438 3.621024 2.346354 2.650531 3.586601 28 C 7.575737 4.072242 1.343883 4.036205 4.584342 29 C 7.801798 3.615427 2.349590 4.946932 5.053989 30 C 6.868862 2.344345 3.607688 4.795048 4.629467 31 C 5.549007 1.353488 4.062822 3.679077 3.618723 32 H 8.065527 6.861429 6.600048 4.739158 3.123391 33 H 6.732167 3.330851 4.886829 4.254882 2.134255 34 H 4.165833 4.768315 5.749157 0.974487 3.208520 35 H 2.834387 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155904 10.634503 6.078699 6.864740 37 H 4.417748 8.636854 11.407306 6.614399 7.304949 38 H 6.771129 10.732023 12.757832 8.028030 8.818099 39 H 7.120635 9.729155 9.894324 5.846642 7.485677 40 H 4.918513 7.346162 8.078785 3.670806 5.633204 41 H 6.582535 4.511701 2.585917 2.263209 3.717503 42 H 8.834256 4.505995 2.589134 5.989905 6.016347 43 H 7.291726 2.556625 4.508636 5.761144 5.359455 44 H 4.094896 2.295667 6.138470 3.359539 2.079135 45 H 3.531288 3.836597 6.740430 2.705963 2.048109 46 H 4.207389 4.672498 5.544715 2.582346 5.136042 47 H 3.481050 4.401241 6.593748 3.918550 5.940806 48 H 4.619210 3.528295 4.881608 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480049 6.441599 0.000000 9 N 9.224012 11.339136 7.628601 0.000000 10 C 1.319563 1.359513 5.767886 10.032330 0.000000 11 C 2.201658 1.320655 5.660870 11.374584 2.088853 12 C 2.435474 3.602588 3.348143 10.005441 3.474939 13 C 3.281375 4.363516 2.969817 10.016485 4.256130 14 C 4.615289 5.856739 2.477466 10.048948 5.712046 15 C 5.708673 6.852988 3.164510 10.350897 6.722456 16 C 4.747662 6.427108 1.301697 8.885677 6.006793 17 C 6.097393 8.073808 2.308074 7.753217 7.414498 18 C 5.302296 7.401663 1.381215 6.860055 6.610112 19 C 8.297615 10.464263 6.488058 1.157923 9.187767 20 C 5.691040 7.916397 2.466482 5.385898 6.925252 21 C 6.608417 8.853018 3.731771 4.830890 7.807076 22 C 7.329979 9.584223 4.877061 3.508247 8.427502 23 C 7.240721 9.463014 5.082480 2.596094 8.245790 24 C 6.413286 8.591784 4.250744 3.508571 7.413397 25 C 5.582525 7.775953 2.869326 4.832122 6.708487 26 C 3.968309 4.256369 4.434244 11.372211 4.565967 27 C 4.311126 4.309569 5.216734 11.585267 4.639789 28 C 5.375118 4.839159 6.565202 12.913993 5.453555 29 C 6.067559 5.298171 7.223700 13.977675 6.132611 30 C 5.829438 5.251071 6.683906 13.809463 6.076240 31 C 4.847106 4.747988 5.348179 12.569035 5.340840 32 H 2.099620 2.152030 6.400561 9.769131 1.080735 33 H 3.229964 2.150778 6.133727 12.302804 3.150000 34 H 3.214239 4.975287 1.978811 8.181434 4.336956 35 H 5.108548 6.101513 3.321217 10.943658 6.142899 36 H 6.973735 8.972748 3.350893 7.706277 8.279862 37 H 6.978701 9.172706 4.068943 5.637101 8.202024 38 H 8.164173 10.401714 5.836392 3.487564 9.233993 39 H 6.664927 8.738123 4.893307 3.488211 7.544199 40 H 5.159497 7.245775 2.520733 5.647925 6.255923 41 H 4.110613 4.391349 4.985261 10.809136 4.449005 42 H 7.004080 6.004897 8.298798 14.987978 6.940475 43 H 6.626215 5.929047 7.431468 14.701847 6.849615 44 H 3.264195 3.971170 4.035051 10.905888 4.128818 45 H 2.521362 4.196575 2.733527 9.136769 3.756064 46 H 5.583212 6.871280 2.968472 9.613183 6.584474 47 H 6.623727 7.853547 3.464628 10.531485 7.699703 48 H 6.029654 6.830778 4.169502 11.308951 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339601 1.550138 0.000000 14 C 4.755014 2.547397 1.559967 0.000000 15 C 5.827206 3.914053 2.551035 1.534591 0.000000 16 C 5.435028 2.956854 2.518806 1.506662 2.483360 17 C 7.216267 4.762572 4.810663 3.914175 4.677925 18 C 6.680772 4.355660 4.268651 3.669757 4.344336 19 C 10.414380 8.933222 8.936981 8.922580 9.254994 20 C 7.407979 5.334036 5.287200 4.936577 5.475531 21 C 8.397070 6.366937 6.524207 6.143358 6.765312 22 C 9.283937 7.446820 7.594081 7.342837 7.879660 23 C 9.285077 7.636627 7.628448 7.536992 7.918475 24 C 8.402421 6.804447 6.607896 6.600023 6.859520 25 C 7.418012 5.607318 5.350909 5.237110 5.548866 26 C 3.205108 2.506558 1.523983 2.531169 3.006518 27 C 3.592661 3.568736 2.536958 3.623769 3.675461 28 C 4.221043 4.698754 3.806972 4.768907 4.683881 29 C 4.521340 5.054382 4.348103 5.121335 5.137509 30 C 4.214364 4.367900 3.843128 4.414494 4.679954 31 C 3.558721 3.090520 2.553833 3.112251 3.643575 32 H 3.132448 4.460835 5.181552 6.618659 7.568241 33 H 1.081515 2.856902 3.537614 4.810537 5.839977 34 H 4.348334 2.645106 1.931030 2.509854 3.072162 35 H 4.877059 2.762447 2.165316 1.092984 2.159909 36 H 8.138798 5.719151 5.868623 4.950110 5.679093 37 H 8.632445 6.514117 6.807169 6.304162 7.042580 38 H 10.122823 8.306497 8.554168 8.274273 8.860749 39 H 8.657356 7.268976 6.957101 7.080298 7.202209 40 H 6.864697 5.126896 4.639016 4.612793 4.771703 41 H 3.905894 3.820642 2.739645 3.875090 3.819099 42 H 5.344981 6.099399 5.431038 6.173129 6.106601 43 H 4.867583 5.044417 4.688193 5.085132 5.397148 44 H 2.736170 1.091211 2.188950 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765428 4.188949 46 H 6.001214 4.198179 2.769847 2.164863 1.091992 47 H 6.785712 4.710427 3.502155 2.169655 1.092017 48 H 5.788068 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024287 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758863 2.487233 3.722156 1.400442 26 C 3.861024 6.236339 5.758851 10.319748 6.777577 27 C 4.886776 7.252654 6.585549 10.596697 7.417951 28 C 6.136827 8.537853 7.935594 11.944005 8.799311 29 C 6.574815 8.974328 8.560677 12.968171 9.573897 30 C 5.854474 8.179291 7.946963 12.750437 9.092524 31 C 4.506562 6.813923 6.585652 11.490633 7.752123 32 H 6.802507 8.040145 7.144450 9.017858 7.252905 33 H 5.688170 7.593803 7.199247 11.311177 8.077974 34 H 2.489649 4.245330 3.229472 7.127373 3.830097 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818102 2.734924 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879599 4.636445 2.673578 3.405806 40 H 3.776262 4.027367 2.685753 4.597609 2.150682 41 H 4.924990 7.180646 6.337445 9.864254 6.984473 42 H 7.639958 10.041072 9.638793 13.993271 10.647318 43 H 6.488256 8.719927 8.630993 13.624762 9.850624 44 H 3.343059 5.069809 4.941494 9.816841 6.063087 45 H 2.571584 3.923292 3.505731 8.053021 4.429407 46 H 2.756875 4.791216 4.174162 8.554001 5.068687 47 H 2.695099 4.494742 4.395886 9.426990 5.581278 48 H 3.437675 5.711749 5.399204 10.229399 6.521046 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038292 9.086713 9.048654 7.955549 6.740574 27 C 8.739246 9.657343 9.422900 8.216270 7.123866 28 C 10.121152 11.043236 10.791144 9.566178 8.494240 29 C 10.854866 11.876022 11.752671 10.586015 9.433947 30 C 10.305436 11.423972 11.461910 10.391405 9.153706 31 C 8.942462 10.082141 10.175733 9.154176 7.887187 32 H 8.052818 8.508253 8.217749 7.430230 6.913409 33 H 9.089794 10.064353 10.129062 9.234508 8.167962 34 H 5.155281 6.041794 5.873075 4.756896 3.574047 35 H 6.798175 8.069727 8.394616 7.545773 6.169705 36 H 2.924863 4.245392 5.261167 5.279943 4.283626 37 H 1.084667 2.135840 3.386944 3.876036 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327018 9.130451 8.762335 7.500626 6.509474 42 H 11.934170 12.945731 12.796267 11.610243 10.478397 43 H 11.013354 12.183943 12.307591 11.286223 10.016509 44 H 7.009638 8.170404 8.489819 7.732954 6.498113 45 H 5.364690 6.456040 6.741606 6.029169 4.846669 46 H 6.425485 7.411159 7.280463 6.125377 4.893974 47 H 6.780647 7.934305 8.075994 7.110802 5.798543 48 H 7.825731 8.926583 8.916013 7.805439 6.523602 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533728 5.463809 6.245562 7.015988 7.070931 33 H 3.044610 3.538537 3.906565 3.883828 3.429593 34 H 3.199762 3.616801 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065928 36 H 7.287390 8.326640 9.605392 10.008483 9.166970 37 H 8.326575 9.166317 10.530272 11.147888 10.474742 38 H 10.060629 10.676268 12.062390 12.863778 12.365114 39 H 8.192205 8.270707 9.572499 10.686769 10.632436 40 H 5.931121 6.198609 7.549459 8.541113 8.353954 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347506 3.694313 4.800462 5.516765 5.290115 47 H 4.007646 4.731058 5.656812 5.990287 5.435598 48 H 2.667872 3.178209 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376780 0.000000 33 H 2.972128 4.165174 0.000000 34 H 4.434431 4.965698 4.924721 0.000000 35 H 2.796607 7.125241 4.720581 3.515376 0.000000 36 H 7.805701 8.861290 8.518299 5.286004 5.201889 37 H 9.093213 8.517780 9.254904 5.684295 6.805403 38 H 11.009681 9.276742 10.904656 7.065824 8.938825 39 H 9.467857 7.465644 9.520380 5.037443 8.088553 40 H 7.143714 6.519417 7.581026 2.783313 5.628340 41 H 3.371838 5.125046 4.127362 3.185702 4.516307 42 H 3.388287 7.774446 4.645841 6.937067 6.028439 43 H 2.134542 7.864236 3.942676 6.556791 4.534058 44 H 2.799575 5.165051 2.694558 3.631028 2.580167 45 H 4.099090 4.604306 3.798733 2.525949 3.094544 46 H 4.288567 7.319558 6.176970 2.624369 3.062927 47 H 4.442128 8.545726 6.759403 3.894344 2.514834 48 H 3.111809 7.776612 5.647059 3.725725 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304748 0.000000 38 H 4.709164 2.464213 0.000000 39 H 6.294355 4.960115 4.302248 0.000000 40 H 4.753626 4.298165 4.959714 2.479220 0.000000 41 H 8.257419 8.866770 10.172360 7.450338 5.536692 42 H 11.070693 12.230973 13.937826 11.671997 9.566239 43 H 9.655711 11.096949 13.091864 11.581515 9.261068 44 H 5.955862 7.009074 8.972997 8.261378 6.070431 45 H 4.829045 5.474465 7.277481 6.600956 4.538234 46 H 5.804401 6.861106 8.438381 6.353520 4.009339 47 H 5.388499 6.968946 8.867608 7.527573 5.133063 48 H 6.710697 8.105498 9.918295 8.070967 5.680770 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966342 4.506573 0.000000 45 H 4.552397 7.169164 6.066642 1.778082 0.000000 46 H 3.522800 6.479790 6.126909 4.755448 4.377548 47 H 4.896044 6.910789 6.020250 4.915510 4.848513 48 H 3.518273 5.183748 4.622193 4.442341 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359055 0.0722502 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937528110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2937 901. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000023 -0.000002969 -0.000001235 2 9 -0.000000953 -0.000001324 -0.000000271 3 9 0.000001032 0.000002902 0.000000913 4 8 0.000000476 0.000000833 0.000000238 5 7 -0.000001932 0.000000704 0.000000877 6 7 -0.000002139 0.000001443 0.000001166 7 7 -0.000002882 0.000002152 0.000001705 8 7 0.000000581 -0.000000841 -0.000000487 9 7 0.000001292 0.000001249 0.000000158 10 6 -0.000002619 0.000002241 0.000001646 11 6 -0.000002591 0.000001246 0.000001304 12 6 -0.000001378 -0.000000250 0.000000287 13 6 -0.000000169 -0.000000037 0.000000049 14 6 0.000000556 -0.000001069 -0.000000636 15 6 0.000001843 -0.000000868 -0.000000869 16 6 0.000000538 -0.000001623 -0.000000685 17 6 0.000000146 -0.000002654 -0.000001135 18 6 0.000000486 -0.000001520 -0.000000910 19 6 0.000001101 0.000000780 -0.000000029 20 6 0.000000605 -0.000000925 -0.000000537 21 6 0.000000163 -0.000001464 -0.000000642 22 6 0.000000366 -0.000000904 -0.000000477 23 6 0.000001018 0.000000175 -0.000000192 24 6 0.000001382 0.000000738 -0.000000055 25 6 0.000001243 0.000000172 -0.000000295 26 6 -0.000000054 0.000000412 0.000000161 27 6 0.000000548 0.000001466 0.000000447 28 6 0.000000548 0.000001873 0.000000594 29 6 0.000000061 0.000001200 0.000000481 30 6 -0.000000408 0.000000102 0.000000184 31 6 -0.000000540 -0.000000223 -0.000000007 32 1 -0.000002810 0.000002943 0.000002014 33 1 -0.000002603 0.000000840 0.000001056 34 1 0.000000482 0.000000557 0.000000100 35 1 0.000000124 -0.000001741 -0.000000766 36 1 0.000000024 -0.000003312 -0.000001380 37 1 -0.000000281 -0.000002308 -0.000000871 38 1 0.000000027 -0.000001312 -0.000000541 39 1 0.000001842 0.000001590 0.000000127 40 1 0.000001535 0.000000576 -0.000000184 41 1 0.000000869 0.000002025 0.000000604 42 1 0.000000132 0.000001517 0.000000596 43 1 -0.000000799 -0.000000456 0.000000048 44 1 -0.000001875 -0.000000909 0.000000141 45 1 -0.000001497 -0.000000582 0.000000175 46 1 0.000002277 -0.000000200 -0.000000723 47 1 0.000002298 -0.000001633 -0.000001327 48 1 0.000001958 -0.000000612 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000032 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= -4.68D-11 DEPred=-6.02D-11 R= 7.78D-01 Trust test= 7.78D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.84339764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76683 0.23317 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 0.00000 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0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.564802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947337 6.664800 2 9 0 -2.011672 10.803076 2.889778 3 9 0 2.350243 9.529772 -0.057542 4 8 0 1.107028 8.410672 4.442000 5 7 0 1.134237 11.170535 5.057575 6 7 0 2.182611 10.901214 5.861191 7 7 0 2.702071 12.555207 4.412913 8 7 0 -0.483035 7.355948 6.490641 9 7 0 3.712660 4.225183 12.039516 10 6 0 3.095542 11.755684 5.439666 11 6 0 1.462555 12.152704 4.199087 12 6 0 -0.086738 10.392887 5.137869 13 6 0 -0.045009 9.172784 4.182602 14 6 0 -1.330229 8.307882 4.366042 15 6 0 -1.303513 7.079300 3.446890 16 6 0 -1.463215 7.860765 5.798673 17 6 0 -2.194717 7.255869 8.035741 18 6 0 -0.875994 7.013145 7.769635 19 6 0 2.938080 4.698457 11.320612 20 6 0 0.107486 6.424507 8.696823 21 6 0 -0.142984 6.372143 10.074300 22 6 0 0.779609 5.803990 10.938437 23 6 0 1.975778 5.285906 10.427744 24 6 0 2.242417 5.340332 9.055408 25 6 0 1.310193 5.907574 8.199319 26 6 0 0.060977 9.664508 2.744027 27 6 0 1.175185 9.353310 1.965692 28 6 0 1.265677 9.842702 0.671712 29 6 0 0.286418 10.641209 0.103401 30 6 0 -0.830066 10.957716 0.870905 31 6 0 -0.920387 10.467526 2.162845 32 1 0 4.075892 11.808393 5.891465 33 1 0 0.775088 12.536833 3.457798 34 1 0 0.974039 7.975486 5.303715 35 1 0 -2.195512 8.928141 4.118699 36 1 0 -2.751238 7.051326 8.938282 37 1 0 -1.057077 6.792731 10.479321 38 1 0 0.584412 5.766583 12.004075 39 1 0 3.171420 4.937568 8.667990 40 1 0 1.505839 5.947228 7.134054 41 1 0 1.965554 8.736549 2.373461 42 1 0 0.399752 11.002897 -0.911418 43 1 0 -1.629386 11.578511 0.483767 44 1 0 -0.934960 11.038163 4.903606 45 1 0 -0.171367 10.052831 6.171526 46 1 0 -0.415549 6.478921 3.655484 47 1 0 -2.191348 6.465068 3.611115 48 1 0 -1.283055 7.385937 2.398718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828167 0.000000 3 F 8.713511 5.416115 0.000000 4 O 4.660603 4.226025 4.800401 0.000000 5 N 5.455281 3.838113 5.507740 2.827811 0.000000 6 N 5.987420 5.141103 6.077858 3.061662 1.348118 7 N 7.641811 5.254453 5.409437 4.440965 2.188837 8 N 2.555512 5.213985 7.458665 2.799585 4.384099 9 N 9.343841 12.639397 13.279069 9.057035 10.180063 10 C 7.260251 5.787316 5.977411 4.017291 2.082093 11 C 6.584148 3.950448 5.078056 3.766724 1.345158 12 C 4.072532 2.987899 5.803115 2.416296 1.449815 13 C 4.022201 2.863042 4.882981 1.405451 2.479356 14 C 2.842613 2.978206 5.882771 2.440607 3.840129 15 C 3.723246 3.831237 5.624570 2.928055 5.027438 16 C 1.734138 4.173687 7.184936 2.957889 4.272067 17 C 1.716966 6.252769 9.556596 5.014984 5.939362 18 C 2.539539 6.282225 8.832141 4.118083 5.355389 19 C 8.188734 11.525857 12.375360 8.027987 9.185166 20 C 3.984525 7.575254 9.555707 4.800776 6.068206 21 C 4.696681 8.645376 10.901423 6.118899 7.058568 22 C 6.071701 9.877399 11.715797 7.007545 7.969322 23 C 6.755381 10.156764 11.317767 6.807937 8.010977 24 C 6.293534 9.271130 10.030399 5.656821 7.155557 25 C 4.977566 7.949337 9.076220 4.519316 6.131906 26 C 5.240801 2.369273 3.620454 2.355725 2.961842 27 C 6.417439 3.621024 2.346354 2.650531 3.586603 28 C 7.575738 4.072242 1.343883 4.036205 4.584344 29 C 7.801799 3.615427 2.349590 4.946933 5.053991 30 C 6.868865 2.344345 3.607688 4.795049 4.629469 31 C 5.549009 1.353487 4.062822 3.679078 3.618724 32 H 8.065530 6.861430 6.600050 4.739156 3.123391 33 H 6.732174 3.330855 4.886834 4.254885 2.134255 34 H 4.165834 4.768315 5.749158 0.974487 3.208517 35 H 2.834387 2.249316 6.202164 3.358433 4.122747 36 H 2.452841 7.155906 10.634504 6.078700 6.864742 37 H 4.417747 8.636856 11.407309 6.614403 7.304954 38 H 6.771128 10.732024 12.757836 8.028033 8.818099 39 H 7.120635 9.729151 9.894321 5.846636 7.485659 40 H 4.918514 7.346158 8.078781 3.670799 5.633186 41 H 6.582535 4.511701 2.585917 2.263209 3.717504 42 H 8.834257 4.505995 2.589134 5.989905 6.016349 43 H 7.291729 2.556625 4.508636 5.761144 5.359457 44 H 4.094904 2.295665 6.138469 3.359540 2.079135 45 H 3.531293 3.836596 6.740431 2.705964 2.048109 46 H 4.207386 4.672498 5.544715 2.582346 5.136043 47 H 3.481044 4.401241 6.593748 3.918550 5.940806 48 H 4.619207 3.528294 4.881608 3.307201 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480043 6.441595 0.000000 9 N 9.223998 11.339120 7.628601 0.000000 10 C 1.319563 1.359513 5.767880 10.032313 0.000000 11 C 2.201658 1.320655 5.660867 11.374572 2.088853 12 C 2.435474 3.602588 3.348140 10.005435 3.474940 13 C 3.281375 4.363516 2.969816 10.016483 4.256130 14 C 4.615288 5.856740 2.477467 10.048949 5.712045 15 C 5.708672 6.852989 3.164513 10.350903 6.722456 16 C 4.747661 6.427108 1.301697 8.885678 6.006792 17 C 6.097394 8.073809 2.308074 7.753217 7.414499 18 C 5.302292 7.401660 1.381215 6.860055 6.610109 19 C 8.297602 10.464249 6.488058 1.157923 9.187751 20 C 5.691033 7.916390 2.466482 5.385898 6.925244 21 C 6.608416 8.853017 3.731771 4.830890 7.807074 22 C 7.329975 9.584218 4.877061 3.508247 8.427496 23 C 7.240709 9.463002 5.082481 2.596093 8.245776 24 C 6.413268 8.591767 4.250744 3.508571 7.413377 25 C 5.582508 7.775938 2.869326 4.832122 6.708469 26 C 3.968310 4.256371 4.434244 11.372210 4.565969 27 C 4.311128 4.309572 5.216734 11.585266 4.639791 28 C 5.375119 4.839163 6.565202 12.913993 5.453558 29 C 6.067561 5.298175 7.223700 13.977674 6.132614 30 C 5.829440 5.251075 6.683906 13.809462 6.076243 31 C 4.847107 4.747991 5.348179 12.569033 5.340842 32 H 2.099620 2.152030 6.400554 9.769111 1.080735 33 H 3.229964 2.150778 6.133725 12.302794 3.150000 34 H 3.214235 4.975284 1.978810 8.181432 4.336952 35 H 5.108547 6.101514 3.321217 10.943658 6.142898 36 H 6.973736 8.972750 3.350893 7.706277 8.279864 37 H 6.978706 9.172710 4.068943 5.637101 8.202029 38 H 8.164172 10.401713 5.836392 3.487564 9.233991 39 H 6.664903 8.738099 4.893307 3.488211 7.544173 40 H 5.159475 7.245755 2.520733 5.647924 6.255899 41 H 4.110614 4.391351 4.985260 10.809136 4.449006 42 H 7.004082 6.004902 8.298797 14.987977 6.940478 43 H 6.626216 5.929051 7.431467 14.701844 6.849618 44 H 3.264195 3.971170 4.035050 10.905883 4.128819 45 H 2.521363 4.196575 2.733524 9.136763 3.756065 46 H 5.583212 6.871281 2.968476 9.613191 6.584474 47 H 6.623726 7.853548 3.464631 10.531492 7.699703 48 H 6.029654 6.830780 4.169504 11.308957 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339603 1.550138 0.000000 14 C 4.755015 2.547397 1.559967 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435029 2.956854 2.518806 1.506662 2.483360 17 C 7.216270 4.762575 4.810664 3.914175 4.677924 18 C 6.680770 4.355660 4.268651 3.669757 4.344338 19 C 10.414369 8.933216 8.936979 8.922581 9.254999 20 C 7.407974 5.334034 5.287199 4.936577 5.475534 21 C 8.397069 6.366937 6.524208 6.143358 6.765313 22 C 9.283933 7.446819 7.594081 7.342838 7.879663 23 C 9.285067 7.636622 7.628446 7.536992 7.918480 24 C 8.402408 6.804439 6.607893 6.600024 6.859526 25 C 7.418000 5.607310 5.350905 5.237110 5.548872 26 C 3.205112 2.506558 1.523983 2.531169 3.006518 27 C 3.592665 3.568736 2.536958 3.623769 3.675461 28 C 4.221048 4.698754 3.806972 4.768907 4.683881 29 C 4.521345 5.054382 4.348103 5.121335 5.137509 30 C 4.214368 4.367900 3.843128 4.414495 4.679953 31 C 3.558724 3.090519 2.553833 3.112251 3.643574 32 H 3.132448 4.460835 5.181551 6.618658 7.568240 33 H 1.081515 2.856902 3.537616 4.810540 5.839980 34 H 4.348333 2.645104 1.931029 2.509855 3.072164 35 H 4.877060 2.762447 2.165316 1.092984 2.159909 36 H 8.138801 5.719155 5.868624 4.950110 5.679092 37 H 8.632450 6.514122 6.807173 6.304163 7.042580 38 H 10.122822 8.306499 8.554170 8.274274 8.860751 39 H 8.657338 7.268965 6.957095 7.080299 7.202217 40 H 6.864681 5.126884 4.639010 4.612794 4.771711 41 H 3.905897 3.820642 2.739645 3.875089 3.819099 42 H 5.344986 6.099399 5.431038 6.173129 6.106601 43 H 4.867586 5.044416 4.688193 5.085132 5.397147 44 H 2.736170 1.091211 2.188949 2.810631 4.234437 45 H 3.312051 1.091443 2.178593 2.765427 4.188948 46 H 6.001216 4.198179 2.769847 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169655 1.092017 48 H 5.788071 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737144 6.608807 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715930 3.024286 2.501933 3.721219 1.401042 22 C 5.973086 4.402296 3.774173 2.455047 2.421079 23 C 6.315447 5.195716 4.263977 1.438170 2.789805 24 C 5.539911 4.939348 3.765103 2.455015 2.421146 25 C 4.155701 3.758864 2.487234 3.722156 1.400442 26 C 3.861024 6.236340 5.758851 10.319747 6.777577 27 C 4.886776 7.252654 6.585549 10.596696 7.417951 28 C 6.136827 8.537854 7.935594 11.944005 8.799311 29 C 6.574816 8.974329 8.560677 12.968170 9.573897 30 C 5.854474 8.179292 7.946963 12.750436 9.092523 31 C 4.506562 6.813924 6.585652 11.490631 7.752122 32 H 6.802505 8.040145 7.144445 9.017839 7.252896 33 H 5.688172 7.593806 7.199246 11.311168 8.077971 34 H 2.489649 4.245331 3.229472 7.127371 3.830096 35 H 2.120816 4.259074 4.328703 9.803649 5.703613 36 H 3.488746 1.079877 2.209918 6.601501 2.936581 37 H 4.818103 2.734923 2.724660 4.588576 2.160809 38 H 6.861880 5.068453 4.649429 2.673530 3.405619 39 H 6.185298 5.879600 4.636445 2.673578 3.405806 40 H 3.776262 4.027369 2.685753 4.597608 2.150682 41 H 4.924990 7.180646 6.337445 9.864253 6.984473 42 H 7.639958 10.041073 9.638793 13.993271 10.647318 43 H 6.488256 8.719928 8.630993 13.624760 9.850623 44 H 3.343061 5.069813 4.941495 9.816836 6.063086 45 H 2.571584 3.923295 3.505730 8.053015 4.429404 46 H 2.756875 4.791215 4.174164 8.554008 5.068691 47 H 2.695099 4.494740 4.395888 9.426997 5.581282 48 H 3.437675 5.711748 5.399205 10.229404 6.521049 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386973 0.000000 26 C 8.038294 9.086714 9.048653 7.955546 6.740571 27 C 8.739247 9.657344 9.422900 8.216267 7.123863 28 C 10.121154 11.043237 10.791144 9.566176 8.494238 29 C 10.854867 11.876023 11.752671 10.586013 9.433944 30 C 10.305437 11.423972 11.461909 10.391402 9.153704 31 C 8.942463 10.082141 10.175731 9.154173 7.887184 32 H 8.052815 8.508246 8.217733 7.430207 6.913388 33 H 9.089794 10.064351 10.129055 9.234497 8.167952 34 H 5.155282 6.041795 5.873074 4.756892 3.574043 35 H 6.798175 8.069726 8.394616 7.545773 6.169705 36 H 2.924862 4.245391 5.261168 5.279944 4.283628 37 H 1.084667 2.135840 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327020 9.130453 8.762335 7.500624 6.509471 42 H 11.934172 12.945733 12.796267 11.610240 10.478394 43 H 11.013355 12.183943 12.307590 11.286221 10.016506 44 H 7.009639 8.170404 8.489815 7.732947 6.498106 45 H 5.364691 6.456039 6.741601 6.029160 4.846661 46 H 6.425488 7.411163 7.280469 6.125386 4.893982 47 H 6.780649 7.934308 8.076001 7.110811 5.798552 48 H 7.825733 8.926586 8.916018 7.805445 6.523608 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533729 5.463810 6.245564 7.015990 7.070934 33 H 3.044614 3.538541 3.906571 3.883834 3.429598 34 H 3.199762 3.616801 5.002699 5.884060 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065929 36 H 7.287391 8.326641 9.605393 10.008484 9.166971 37 H 8.326579 9.166320 10.530275 11.147891 10.474745 38 H 10.060631 10.676271 12.062393 12.863780 12.365116 39 H 8.192201 8.270703 9.572495 10.686765 10.632432 40 H 5.931116 6.198604 7.549454 8.541109 8.353950 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034867 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347505 3.694312 4.800462 5.516765 5.290114 47 H 4.007646 4.731058 5.656812 5.990287 5.435598 48 H 2.667872 3.178209 3.938816 4.281182 3.911140 31 32 33 34 35 31 C 0.000000 32 H 6.376781 0.000000 33 H 2.972133 4.165174 0.000000 34 H 4.434431 4.965693 4.924721 0.000000 35 H 2.796607 7.125240 4.720584 3.515376 0.000000 36 H 7.805702 8.861291 8.518303 5.286005 5.201889 37 H 9.093216 8.517784 9.254908 5.684298 6.805404 38 H 11.009682 9.276739 10.904655 7.065826 8.938825 39 H 9.467853 7.465614 9.520365 5.037438 8.088553 40 H 7.143710 6.519390 7.581013 2.783305 5.628340 41 H 3.371838 5.125047 4.127366 3.185703 4.516307 42 H 3.388287 7.774449 4.645846 6.937067 6.028440 43 H 2.134542 7.864238 3.942681 6.556791 4.534059 44 H 2.799574 5.165051 2.694557 3.631027 2.580167 45 H 4.099089 4.604306 3.798732 2.525948 3.094542 46 H 4.288567 7.319558 6.176973 2.624372 3.062927 47 H 4.442127 8.545725 6.759407 3.894347 2.514834 48 H 3.111808 7.776612 5.647064 3.725728 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304746 0.000000 38 H 4.709163 2.464213 0.000000 39 H 6.294356 4.960115 4.302248 0.000000 40 H 4.753628 4.298165 4.959714 2.479220 0.000000 41 H 8.257420 8.866774 10.172363 7.450333 5.536687 42 H 11.070694 12.230977 13.937828 11.671993 9.566235 43 H 9.655713 11.096951 13.091865 11.581510 9.261064 44 H 5.955867 7.009080 8.972999 8.261368 6.070422 45 H 4.829049 5.474471 7.277483 6.600945 4.538222 46 H 5.804400 6.861107 8.438384 6.353529 4.009349 47 H 5.388496 6.968944 8.867610 7.527585 5.133075 48 H 6.710695 8.105498 9.918297 8.070975 5.680777 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506571 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522799 6.479789 6.126909 4.755448 4.377548 47 H 4.896044 6.910789 6.020250 4.915511 4.848513 48 H 3.518273 5.183748 4.622192 4.442340 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359054 0.0722503 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8937523911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2631 429. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3024 2459. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000063 -0.000002891 -0.000001195 2 9 -0.000000976 -0.000001348 -0.000000288 3 9 0.000001009 0.000002930 0.000000958 4 8 0.000000454 0.000000940 0.000000185 5 7 -0.000002003 0.000000741 0.000001039 6 7 -0.000002169 0.000001410 0.000001012 7 7 -0.000002884 0.000002259 0.000001781 8 7 0.000000514 -0.000001021 -0.000000471 9 7 0.000001272 0.000001211 0.000000141 10 6 -0.000002656 0.000002268 0.000001707 11 6 -0.000002517 0.000000992 0.000001119 12 6 -0.000001307 -0.000000155 0.000000318 13 6 -0.000000107 -0.000000080 0.000000066 14 6 0.000000504 -0.000001125 -0.000000685 15 6 0.000001874 -0.000000857 -0.000000886 16 6 0.000000653 -0.000001597 -0.000000605 17 6 0.000000150 -0.000002674 -0.000001093 18 6 0.000000555 -0.000001369 -0.000001066 19 6 0.000001061 0.000000842 -0.000000071 20 6 0.000000588 -0.000000940 -0.000000506 21 6 0.000000194 -0.000001392 -0.000000633 22 6 0.000000465 -0.000000913 -0.000000505 23 6 0.000001026 0.000000149 -0.000000168 24 6 0.000001345 0.000000683 0.000000002 25 6 0.000001219 0.000000114 -0.000000295 26 6 -0.000000037 0.000000410 0.000000241 27 6 0.000000591 0.000001471 0.000000439 28 6 0.000000580 0.000001868 0.000000521 29 6 0.000000047 0.000001187 0.000000521 30 6 -0.000000415 0.000000070 0.000000160 31 6 -0.000000577 -0.000000154 -0.000000031 32 1 -0.000002814 0.000002963 0.000002025 33 1 -0.000002618 0.000000824 0.000001031 34 1 0.000000475 0.000000515 0.000000129 35 1 0.000000106 -0.000001733 -0.000000770 36 1 0.000000012 -0.000003310 -0.000001374 37 1 -0.000000272 -0.000002253 -0.000000868 38 1 0.000000037 -0.000001268 -0.000000543 39 1 0.000001801 0.000001553 0.000000120 40 1 0.000001510 0.000000557 -0.000000200 41 1 0.000000885 0.000002031 0.000000620 42 1 0.000000131 0.000001512 0.000000597 43 1 -0.000000799 -0.000000476 0.000000045 44 1 -0.000001886 -0.000000911 0.000000141 45 1 -0.000001489 -0.000000598 0.000000189 46 1 0.000002281 -0.000000196 -0.000000712 47 1 0.000002292 -0.000001633 -0.000001318 48 1 0.000001957 -0.000000604 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000066 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 7.00D-11 DEPred=-4.56D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.19034296D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 -0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 -0.00000 0.00000 0.00000 0.00000 1.86869 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13702 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 -0.00000 0.00000 0.00000 0.00000 2.10948 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 -0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 0.00000 0.00000 0.00000 0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 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-3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D12 -3.07918 -0.00000 0.00000 -0.00000 -0.00000 -3.07918 D13 0.07110 -0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57217 -0.00000 0.00000 -0.00001 -0.00001 -1.57218 D15 2.57283 -0.00000 0.00000 -0.00001 -0.00001 2.57282 D16 0.52018 -0.00000 0.00000 -0.00001 -0.00001 0.52016 D17 1.49266 -0.00000 0.00000 -0.00002 -0.00002 1.49264 D18 -0.64553 -0.00000 0.00000 -0.00002 -0.00002 -0.64554 D19 -2.69818 -0.00000 0.00000 -0.00002 -0.00002 -2.69820 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D23 -3.13579 -0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D25 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12766 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D30 0.94785 0.00000 0.00000 -0.00000 -0.00000 0.94784 D31 3.07488 0.00000 0.00000 -0.00000 -0.00000 3.07488 D32 -1.09269 0.00000 0.00000 -0.00000 -0.00000 -1.09269 D33 3.06851 -0.00000 0.00000 -0.00000 -0.00000 3.06850 D34 -1.08765 0.00000 0.00000 -0.00000 -0.00000 -1.08765 D35 1.02797 0.00000 0.00000 -0.00000 -0.00000 1.02797 D36 -1.10953 -0.00000 0.00000 -0.00000 -0.00000 -1.10953 D37 1.01750 -0.00000 0.00000 -0.00000 -0.00000 1.01750 D38 3.13312 -0.00000 0.00000 -0.00000 -0.00000 3.13312 D39 -1.00977 -0.00000 0.00000 0.00000 0.00000 -1.00977 D40 1.11330 -0.00000 0.00000 0.00000 0.00000 1.11330 D41 -3.10512 -0.00000 0.00000 0.00000 0.00000 -3.10512 D42 -3.12546 -0.00000 0.00000 0.00000 0.00000 -3.12545 D43 -1.00239 -0.00000 0.00000 0.00000 0.00000 -1.00239 D44 1.06238 -0.00000 0.00000 0.00000 0.00000 1.06238 D45 1.05334 -0.00000 0.00000 0.00000 0.00000 1.05334 D46 -3.10678 0.00000 0.00000 0.00000 0.00000 -3.10678 D47 -1.04202 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-0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14081 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-5.704449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947425 6.664834 2 9 0 -2.011692 10.803033 2.889743 3 9 0 2.350281 9.529793 -0.057518 4 8 0 1.107045 8.410715 4.442025 5 7 0 1.134195 11.170582 5.057567 6 7 0 2.182560 10.901299 5.861208 7 7 0 2.702015 12.555267 4.412901 8 7 0 -0.483025 7.355936 6.490643 9 7 0 3.712622 4.225041 12.039478 10 6 0 3.095483 11.755777 5.439679 11 6 0 1.462511 12.152735 4.199060 12 6 0 -0.086766 10.392913 5.137859 13 6 0 -0.045006 9.172800 4.182607 14 6 0 -1.330211 8.307875 4.366046 15 6 0 -1.303459 7.079280 3.446912 16 6 0 -1.463199 7.860779 5.798682 17 6 0 -2.194685 7.255951 8.035774 18 6 0 -0.875976 7.013170 7.769648 19 6 0 2.938052 4.698347 11.320583 20 6 0 0.107494 6.424502 8.696828 21 6 0 -0.142936 6.372204 10.074314 22 6 0 0.779645 5.804015 10.938441 23 6 0 1.975762 5.285833 10.427727 24 6 0 2.242362 5.340195 9.055381 25 6 0 1.310151 5.907471 8.199302 26 6 0 0.060984 9.664509 2.744027 27 6 0 1.175207 9.353327 1.965707 28 6 0 1.265700 9.842706 0.671721 29 6 0 0.286429 10.641184 0.103391 30 6 0 -0.830070 10.957675 0.870881 31 6 0 -0.920393 10.467498 2.162825 32 1 0 4.075823 11.808515 5.891496 33 1 0 0.775051 12.536833 3.457748 34 1 0 0.974050 7.975517 5.303732 35 1 0 -2.195503 8.928113 4.118685 36 1 0 -2.751198 7.051441 8.938328 37 1 0 -1.056988 6.792869 10.479349 38 1 0 0.584480 5.766657 12.004086 39 1 0 3.171326 4.937355 8.667948 40 1 0 1.505764 5.947077 7.134030 41 1 0 1.965585 8.736589 2.373491 42 1 0 0.399765 11.002862 -0.911432 43 1 0 -1.629400 11.578447 0.483727 44 1 0 -0.934998 11.038171 4.903581 45 1 0 -0.171398 10.052869 6.171520 46 1 0 -0.415486 6.478921 3.655526 47 1 0 -2.191285 6.465034 3.611136 48 1 0 -1.282993 7.385903 2.398736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828132 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660586 4.226025 4.800402 0.000000 5 N 5.455212 3.838119 5.507735 2.827807 0.000000 6 N 5.987348 5.141110 6.077868 3.061670 1.348117 7 N 7.641740 5.254462 5.409423 4.440956 2.188837 8 N 2.555513 5.213999 7.458665 2.799593 4.384134 9 N 9.343839 12.639438 13.279069 9.057052 10.180171 10 C 7.260178 5.787325 5.977416 4.017292 2.082093 11 C 6.584081 3.950455 5.078033 3.766710 1.345158 12 C 4.072466 2.987903 5.803113 2.416294 1.449815 13 C 4.022174 2.863043 4.882981 1.405451 2.479355 14 C 2.842616 2.978204 5.882773 2.440608 3.840129 15 C 3.723289 3.831237 5.624577 2.928054 5.027436 16 C 1.734138 4.173683 7.184937 2.957888 4.272061 17 C 1.716966 6.252752 9.556592 5.014971 5.939318 18 C 2.539539 6.282227 8.832138 4.118080 5.355394 19 C 8.188732 11.525894 12.375360 8.028003 9.185265 20 C 3.984525 7.575270 9.555705 4.800780 6.068245 21 C 4.696683 8.645378 10.901400 6.118878 7.058559 22 C 6.071702 9.877412 11.715777 7.007531 7.969342 23 C 6.755379 10.156795 11.317766 6.807950 8.011062 24 C 6.293530 9.271174 10.030419 5.656863 7.155694 25 C 4.977561 7.949376 9.076242 4.519360 6.132030 26 C 5.240781 2.369274 3.620454 2.355725 2.961842 27 C 6.417429 3.621025 2.346354 2.650531 3.586600 28 C 7.575730 4.072242 1.343883 4.036206 4.584342 29 C 7.801787 3.615427 2.349590 4.946933 5.053991 30 C 6.868845 2.344345 3.607687 4.795049 4.629472 31 C 5.548985 1.353487 4.062822 3.679078 3.618728 32 H 8.065456 6.861440 6.600063 4.739162 3.123391 33 H 6.732113 3.330860 4.886792 4.254864 2.134256 34 H 4.165816 4.768317 5.749155 0.974487 3.208533 35 H 2.834382 2.249314 6.202165 3.358433 4.122749 36 H 2.452843 7.155885 10.634499 6.078685 6.864685 37 H 4.417752 8.636839 11.407269 6.614359 7.304887 38 H 6.771132 10.732029 12.757803 8.028007 8.818090 39 H 7.120630 9.729209 9.894359 5.846701 7.485844 40 H 4.918505 7.346208 8.078825 3.670882 5.633361 41 H 6.582529 4.511701 2.585917 2.263209 3.717498 42 H 8.834246 4.505995 2.589134 5.989905 6.016350 43 H 7.291706 2.556625 4.508636 5.761144 5.359462 44 H 4.094833 2.295670 6.138466 3.359539 2.079136 45 H 3.531216 3.836598 6.740429 2.705963 2.048108 46 H 4.207427 4.672499 5.544726 2.582346 5.136041 47 H 3.481114 4.401238 6.593754 3.918550 5.940805 48 H 4.619246 3.528296 4.881612 3.307197 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258990 0.000000 8 N 4.480082 6.441626 0.000000 9 N 9.224127 11.339253 7.628599 0.000000 10 C 1.319563 1.359513 5.767915 10.032456 0.000000 11 C 2.201658 1.320655 5.660896 11.374686 2.088853 12 C 2.435474 3.602588 3.348175 10.005515 3.474939 13 C 3.281381 4.363513 2.969830 10.016511 4.256133 14 C 4.615292 5.856738 2.477463 10.048943 5.712047 15 C 5.708676 6.852984 3.164481 10.350841 6.722457 16 C 4.747655 6.427100 1.301697 8.885676 6.006785 17 C 6.097342 8.073763 2.308074 7.753215 7.414447 18 C 5.302295 7.401663 1.381214 6.860054 6.610110 19 C 8.297720 10.464368 6.488056 1.157923 9.187880 20 C 5.691076 7.916429 2.466482 5.385897 6.925286 21 C 6.608397 8.853001 3.731768 4.830890 7.807052 22 C 7.329991 9.584236 4.877058 3.508247 8.427511 23 C 7.240809 9.463100 5.082479 2.596093 8.245882 24 C 6.413439 8.591925 4.250745 3.508570 7.413556 25 C 5.582661 7.776073 2.869328 4.832121 6.708622 26 C 3.968319 4.256368 4.434252 11.372233 4.565975 27 C 4.311138 4.309562 5.216738 11.585277 4.639796 28 C 5.375130 4.839154 6.565205 12.914002 5.453564 29 C 6.067572 5.298174 7.223704 13.977691 6.132623 30 C 5.829450 5.251079 6.683913 13.809488 6.076253 31 C 4.847116 4.747995 5.348188 12.569064 5.340851 32 H 2.099620 2.152030 6.400589 9.769272 1.080735 33 H 3.229965 2.150778 6.133751 12.302897 3.150000 34 H 3.214262 4.975295 1.978815 8.181449 4.336972 35 H 5.108551 6.101516 3.321220 10.943664 6.142902 36 H 6.973668 8.972688 3.350893 7.706272 8.279794 37 H 6.978617 9.172629 4.068937 5.637102 8.201935 38 H 8.164151 10.401696 5.836389 3.487564 9.233966 39 H 6.665138 8.738321 4.893309 3.488210 7.544424 40 H 5.159694 7.245946 2.520736 5.647924 6.256119 41 H 4.110622 4.391335 4.985262 10.809139 4.449008 42 H 7.004093 6.004901 8.298801 14.987992 6.940488 43 H 6.626226 5.929059 7.431475 14.701876 6.849630 44 H 3.264193 3.971173 4.035084 10.905968 4.128818 45 H 2.521358 4.196575 2.733569 9.136855 3.756062 46 H 5.583217 6.871275 2.968434 9.613110 6.584475 47 H 6.623730 7.853544 3.464595 10.531411 7.699704 48 H 6.029658 6.830775 4.169478 11.308895 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339594 1.550137 0.000000 14 C 4.755011 2.547397 1.559967 0.000000 15 C 5.827200 3.914052 2.551035 1.534590 0.000000 16 C 5.435021 2.956849 2.518803 1.506661 2.483360 17 C 7.216229 4.762538 4.810648 3.914175 4.677942 18 C 6.680774 4.355666 4.268650 3.669754 4.344324 19 C 10.414471 8.933291 8.937006 8.922575 9.254941 20 C 7.408012 5.334068 5.287210 4.936574 5.475503 21 C 8.397060 6.366934 6.524197 6.143352 6.765296 22 C 9.283954 7.446838 7.594080 7.342832 7.879633 23 C 9.285153 7.636688 7.628469 7.536987 7.918429 24 C 8.402543 6.804541 6.607938 6.600020 6.859459 25 C 7.418118 5.607406 5.350950 5.237108 5.548810 26 C 3.205101 2.506558 1.523983 2.531170 3.006520 27 C 3.592645 3.568734 2.536958 3.623771 3.675465 28 C 4.221029 4.698753 3.806973 4.768909 4.683886 29 C 4.521334 5.054382 4.348103 5.121336 5.137513 30 C 4.214365 4.367901 3.843128 4.414494 4.679956 31 C 3.558722 3.090521 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181556 6.618662 7.568245 33 H 1.081515 2.856903 3.537602 4.810532 5.839966 34 H 4.348338 2.645118 1.931032 2.509848 3.072144 35 H 4.877060 2.762449 2.165317 1.092984 2.159909 36 H 8.138747 5.719108 5.868605 4.950111 5.679117 37 H 8.632385 6.514074 6.807139 6.304155 7.042580 38 H 10.122814 8.306497 8.554157 8.274267 8.860729 39 H 8.657523 7.269099 6.957159 7.080297 7.202135 40 H 6.864846 5.127017 4.639081 4.612792 4.771629 41 H 3.905872 3.820639 2.739645 3.875092 3.819104 42 H 5.344975 6.099399 5.431038 6.173130 6.106606 43 H 4.867589 5.044418 4.688193 5.085131 5.397149 44 H 2.736175 1.091211 2.188949 2.810632 4.234438 45 H 3.312053 1.091443 2.178594 2.765427 4.188947 46 H 6.001206 4.198178 2.769848 2.164863 1.091992 47 H 6.785707 4.710426 3.502155 2.169654 1.092017 48 H 5.788061 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367026 0.000000 19 C 7.737142 6.608805 5.702136 0.000000 20 C 3.595721 2.535415 1.474248 4.227974 0.000000 21 C 4.715928 3.024290 2.501934 3.721219 1.401042 22 C 5.973084 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195714 4.263976 1.438170 2.789804 24 C 5.539911 4.939343 3.765102 2.455014 2.421146 25 C 4.155701 3.758858 2.487232 3.722155 1.400442 26 C 3.861022 6.236328 5.758850 10.319768 6.777584 27 C 4.886777 7.252646 6.585546 10.596706 7.417952 28 C 6.136827 8.537847 7.935591 11.944013 8.799312 29 C 6.574815 8.974320 8.560675 12.968185 9.573901 30 C 5.854472 8.179281 7.946963 12.750459 9.092531 31 C 4.506560 6.813911 6.585652 11.490659 7.752132 32 H 6.802500 8.040090 7.144446 9.017982 7.252939 33 H 5.688164 7.593772 7.199251 11.311260 8.078005 34 H 2.489643 4.245317 3.229466 7.127387 3.830100 35 H 2.120816 4.259074 4.328705 9.803654 5.703617 36 H 3.488746 1.079877 2.209917 6.601496 2.936578 37 H 4.818099 2.734933 2.724661 4.588577 2.160808 38 H 6.861878 5.068457 4.649430 2.673530 3.405618 39 H 6.185298 5.879593 4.636444 2.673578 3.405806 40 H 3.776261 4.027358 2.685750 4.597609 2.150681 41 H 4.924991 7.180640 6.337441 9.864256 6.984471 42 H 7.639957 10.041066 9.638791 13.993284 10.647321 43 H 6.488253 8.719916 8.630993 13.624788 9.850633 44 H 3.343056 5.069777 4.941503 9.816915 6.063122 45 H 2.571578 3.923249 3.505740 8.053101 4.429447 46 H 2.756874 4.791231 4.174143 8.553932 5.068648 47 H 2.695102 4.494773 4.395874 9.426922 5.581244 48 H 3.437676 5.711765 5.399193 10.229346 6.521020 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038282 9.086710 9.048670 7.955583 6.740607 27 C 8.739229 9.657331 9.422908 8.216297 7.123892 28 C 10.121136 11.043224 10.791150 9.566202 8.494264 29 C 10.854854 11.876016 11.752682 10.586042 9.433971 30 C 10.305430 11.423973 11.461928 10.391437 9.153735 31 C 8.942457 10.082144 10.175754 9.154211 7.887219 32 H 8.052787 8.508258 8.217848 7.430405 6.913554 33 H 9.089791 10.064373 10.129132 9.234614 8.168054 34 H 5.155262 6.041784 5.873087 4.756932 3.574088 35 H 6.798178 8.069731 8.394621 7.545778 6.169710 36 H 2.924869 4.245394 5.261162 5.279934 4.283617 37 H 1.084667 2.135841 3.386945 3.876036 3.403805 38 H 2.149382 1.084014 2.156796 3.409591 3.875927 39 H 3.875693 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875727 3.392136 2.145338 1.083807 41 H 8.326996 9.130433 8.762336 7.500650 6.509499 42 H 11.934158 12.945724 12.796277 11.610267 10.478419 43 H 11.013352 12.183948 12.307613 11.286257 10.016538 44 H 7.009644 8.170430 8.489883 7.733046 6.498196 45 H 5.364691 6.456065 6.741678 6.029278 4.846773 46 H 6.425458 7.411118 7.280400 6.125299 4.893902 47 H 6.780636 7.934278 8.075934 7.110717 5.798465 48 H 7.825715 8.926555 8.915967 7.805381 6.523551 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403653 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533739 5.463821 6.245578 7.016005 7.070947 33 H 3.044591 3.538506 3.906534 3.883806 3.429583 34 H 3.199762 3.616799 5.002697 5.884059 5.638997 35 H 2.742936 4.022165 4.969705 5.021672 4.065928 36 H 7.287377 8.326631 9.605385 10.008474 9.166957 37 H 8.326547 9.166283 10.530239 11.147860 10.474720 38 H 10.060616 10.676246 12.062368 12.863763 12.365108 39 H 8.192256 8.270752 9.572539 10.686811 10.632482 40 H 5.931173 6.198659 7.549502 8.541153 8.353996 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990334 4.917402 4.969034 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347510 3.694321 4.800472 5.516773 5.290120 47 H 4.007647 4.731061 5.656816 5.990289 5.435598 48 H 2.667873 3.178210 3.938820 4.281186 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376793 0.000000 33 H 2.972121 4.165174 0.000000 34 H 4.434431 4.965716 4.924719 0.000000 35 H 2.796606 7.125245 4.720582 3.515373 0.000000 36 H 7.805686 8.861217 8.518257 5.285989 5.201889 37 H 9.093191 8.517679 9.254856 5.684257 6.805404 38 H 11.009676 9.276707 10.904655 7.065803 8.938829 39 H 9.467907 7.465898 9.520524 5.037499 8.088560 40 H 7.143761 6.519628 7.581152 2.783393 5.628344 41 H 3.371839 5.125055 4.127328 3.185700 4.516308 42 H 3.388287 7.774465 4.645820 6.937065 6.028439 43 H 2.134542 7.864253 3.942676 6.556791 4.534056 44 H 2.799575 5.165050 2.694566 3.631038 2.580170 45 H 4.099090 4.604302 3.798737 2.525965 3.094545 46 H 4.288571 7.319563 6.176957 2.624346 3.062927 47 H 4.442127 8.545729 6.759395 3.894327 2.514833 48 H 3.111811 7.776618 5.647047 3.725706 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304767 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294343 4.960116 4.302248 0.000000 40 H 4.753612 4.298164 4.959714 2.479222 0.000000 41 H 8.257412 8.866731 10.172331 7.450381 5.536745 42 H 11.070685 12.230946 13.937811 11.672036 9.566276 43 H 9.655698 11.096931 13.091862 11.581561 9.261107 44 H 5.955820 7.009041 8.973007 8.261496 6.070540 45 H 4.828992 5.474419 7.277486 6.601094 4.538372 46 H 5.804423 6.861096 8.438348 6.353426 4.009245 47 H 5.388539 6.968963 8.867594 7.527466 5.132955 48 H 6.710719 8.105496 9.918274 8.070896 5.680703 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484642 5.966339 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522809 6.479798 6.126913 4.755449 4.377546 47 H 4.896049 6.910791 6.020249 4.915511 4.848512 48 H 3.518274 5.183752 4.622195 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359061 0.0722496 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929597429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000037 0.000032 -0.000035 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2919 2757. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000002985 -0.000001257 2 9 -0.000000942 -0.000001285 -0.000000247 3 9 0.000001069 0.000002885 0.000000876 4 8 0.000000395 0.000000901 0.000000180 5 7 -0.000002065 0.000000735 0.000000651 6 7 -0.000001972 0.000001348 0.000001338 7 7 -0.000002987 0.000001966 0.000001579 8 7 0.000000415 -0.000000716 -0.000000607 9 7 0.000001289 0.000001288 0.000000162 10 6 -0.000002566 0.000002358 0.000001675 11 6 -0.000002540 0.000001553 0.000001371 12 6 -0.000001613 -0.000000315 0.000000246 13 6 -0.000000103 -0.000000156 -0.000000107 14 6 0.000000532 -0.000000999 -0.000000553 15 6 0.000001847 -0.000000914 -0.000000952 16 6 0.000000657 -0.000001531 -0.000000914 17 6 0.000000321 -0.000002687 -0.000001237 18 6 0.000000466 -0.000001692 -0.000000360 19 6 0.000001317 0.000000594 0.000000180 20 6 0.000000653 -0.000000911 -0.000000740 21 6 0.000000238 -0.000001577 -0.000000717 22 6 0.000000152 -0.000000784 -0.000000441 23 6 0.000000928 0.000000256 -0.000000286 24 6 0.000001421 0.000000747 -0.000000183 25 6 0.000001045 0.000000348 -0.000000197 26 6 0.000000032 0.000000343 0.000000135 27 6 0.000000355 0.000001532 0.000000572 28 6 0.000000516 0.000001869 0.000000681 29 6 0.000000169 0.000001150 0.000000442 30 6 -0.000000501 0.000000148 0.000000211 31 6 -0.000000406 -0.000000351 0.000000099 32 1 -0.000002842 0.000002913 0.000002000 33 1 -0.000002545 0.000000775 0.000001178 34 1 0.000000487 0.000000533 0.000000142 35 1 0.000000164 -0.000001722 -0.000000735 36 1 -0.000000056 -0.000003260 -0.000001422 37 1 -0.000000267 -0.000002347 -0.000000844 38 1 0.000000051 -0.000001299 -0.000000553 39 1 0.000001863 0.000001566 0.000000130 40 1 0.000001583 0.000000534 -0.000000179 41 1 0.000000856 0.000002035 0.000000557 42 1 0.000000121 0.000001538 0.000000575 43 1 -0.000000804 -0.000000426 0.000000013 44 1 -0.000001832 -0.000000897 0.000000171 45 1 -0.000001430 -0.000000596 0.000000167 46 1 0.000002274 -0.000000200 -0.000000713 47 1 0.000002297 -0.000001648 -0.000001327 48 1 0.000001933 -0.000000616 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001258 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 0.000000074 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= 4.55D-13 DEPred=-5.70D-11 R=-7.97D-03 Trust test=-7.97D-03 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.32469012D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50894 0.49106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 -0.00000 0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 -0.00000 -0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64384 0.00000 -0.00000 0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 -0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 -0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 0.00000 0.00000 1.95440 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 -0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 -0.00000 0.00000 0.00000 1.93271 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 -0.00000 0.00000 1.91254 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86730 0.00000 -0.00000 0.00000 0.00000 1.86730 A24 1.91957 0.00000 -0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 -0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 0.00000 1.93810 A28 1.92737 0.00000 0.00000 -0.00000 0.00000 1.92737 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90982 0.00000 -0.00000 0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 -0.00000 0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 -0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 0.00000 -0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 -0.00000 -0.00000 0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 -0.00000 0.00000 -0.00000 1.98791 A40 2.13702 -0.00000 -0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10948 -0.00000 -0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 -0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 -0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 -0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 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2.07377 -0.00000 -0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 -0.00000 -0.00000 0.00000 0.00000 2.06237 A76 2.09757 0.00000 0.00000 -0.00000 0.00000 2.09757 A77 2.12324 -0.00000 -0.00000 -0.00000 -0.00000 2.12324 A78 2.07885 -0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A80 2.08061 0.00000 0.00000 0.00000 0.00000 2.08061 A81 2.07853 -0.00000 -0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A84 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14197 -0.00000 -0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12096 -0.00000 -0.00000 -0.00000 -0.00001 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11257 -0.00000 -0.00000 -0.00000 -0.00000 -3.11258 D5 1.23658 -0.00000 -0.00001 0.00000 -0.00001 1.23657 D6 -0.88326 -0.00000 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-0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14081 -0.00000 -0.00000 0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.198952D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947381 6.664816 2 9 0 -2.011681 10.803056 2.889763 3 9 0 2.350263 9.529783 -0.057530 4 8 0 1.107037 8.410693 4.442013 5 7 0 1.134215 11.170558 5.057571 6 7 0 2.182587 10.901256 5.861196 7 7 0 2.702039 12.555240 4.412905 8 7 0 -0.483030 7.355940 6.490642 9 7 0 3.712641 4.225115 12.039498 10 6 0 3.095513 11.755732 5.439667 11 6 0 1.462529 12.152722 4.199075 12 6 0 -0.086752 10.392898 5.137865 13 6 0 -0.045007 9.172791 4.182605 14 6 0 -1.330220 8.307878 4.366043 15 6 0 -1.303485 7.079289 3.446901 16 6 0 -1.463207 7.860772 5.798677 17 6 0 -2.194702 7.255909 8.035757 18 6 0 -0.875986 7.013156 7.769641 19 6 0 2.938065 4.698403 11.320598 20 6 0 0.107489 6.424503 8.696825 21 6 0 -0.142959 6.372175 10.074307 22 6 0 0.779627 5.804006 10.938439 23 6 0 1.975770 5.285870 10.427736 24 6 0 2.242388 5.340260 9.055395 25 6 0 1.310170 5.907519 8.199310 26 6 0 0.060981 9.664508 2.744028 27 6 0 1.175197 9.353318 1.965700 28 6 0 1.265689 9.842704 0.671717 29 6 0 0.286424 10.641198 0.103398 30 6 0 -0.830067 10.957698 0.870895 31 6 0 -0.920389 10.467513 2.162836 32 1 0 4.075859 11.808455 5.891473 33 1 0 0.775063 12.536836 3.457777 34 1 0 0.974045 7.975499 5.303723 35 1 0 -2.195507 8.928127 4.118692 36 1 0 -2.751219 7.051383 8.938304 37 1 0 -1.057031 6.792804 10.479335 38 1 0 0.584448 5.766626 12.004081 39 1 0 3.171371 4.937456 8.667969 40 1 0 1.505799 5.947146 7.134042 41 1 0 1.965569 8.736568 2.373476 42 1 0 0.399760 11.002882 -0.911423 43 1 0 -1.629391 11.578482 0.483749 44 1 0 -0.934980 11.038165 4.903597 45 1 0 -0.171380 10.052847 6.171524 46 1 0 -0.415516 6.478920 3.655504 47 1 0 -2.191315 6.465050 3.611125 48 1 0 -1.283023 7.385920 2.398727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828149 0.000000 3 F 8.713509 5.416115 0.000000 4 O 4.660594 4.226025 4.800401 0.000000 5 N 5.455246 3.838113 5.507737 2.827810 0.000000 6 N 5.987386 5.141103 6.077859 3.061666 1.348117 7 N 7.641775 5.254452 5.409429 4.440963 2.188837 8 N 2.555513 5.213992 7.458665 2.799589 4.384118 9 N 9.343840 12.639416 13.279069 9.057043 10.180117 10 C 7.260215 5.787316 5.977409 4.017292 2.082093 11 C 6.584112 3.950446 5.078047 3.766720 1.345158 12 C 4.072498 2.987900 5.803114 2.416295 1.449815 13 C 4.022187 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978206 5.882771 2.440607 3.840129 15 C 3.723268 3.831239 5.624573 2.928054 5.027437 16 C 1.734138 4.173685 7.184936 2.957888 4.272064 17 C 1.716966 6.252760 9.556594 5.014978 5.939340 18 C 2.539539 6.282226 8.832139 4.118082 5.355392 19 C 8.188733 11.525874 12.375360 8.027995 9.185215 20 C 3.984525 7.575261 9.555706 4.800778 6.068227 21 C 4.696682 8.645375 10.901411 6.118888 7.058562 22 C 6.071701 9.877404 11.715786 7.007537 7.969331 23 C 6.755381 10.156779 11.317766 6.807944 8.011020 24 C 6.293532 9.271152 10.030410 5.656843 7.155628 25 C 4.977563 7.949357 9.076232 4.519339 6.131971 26 C 5.240790 2.369274 3.620454 2.355725 2.961841 27 C 6.417434 3.621025 2.346354 2.650531 3.586601 28 C 7.575733 4.072242 1.343883 4.036205 4.584342 29 C 7.801792 3.615427 2.349590 4.946933 5.053989 30 C 6.868854 2.344345 3.607687 4.795049 4.629468 31 C 5.548996 1.353488 4.062822 3.679078 3.618723 32 H 8.065496 6.861431 6.600050 4.739159 3.123391 33 H 6.732139 3.330851 4.886820 4.254878 2.134255 34 H 4.165825 4.768316 5.749156 0.974487 3.208528 35 H 2.834385 2.249316 6.202164 3.358433 4.122747 36 H 2.452842 7.155895 10.634501 6.078692 6.864714 37 H 4.417750 8.636845 11.407288 6.614379 7.304917 38 H 6.771130 10.732023 12.757818 8.028018 8.818092 39 H 7.120633 9.729181 9.894342 5.846670 7.485756 40 H 4.918510 7.346185 8.078806 3.670843 5.633280 41 H 6.582532 4.511701 2.585917 2.263209 3.717502 42 H 8.834251 4.505995 2.589134 5.989905 6.016347 43 H 7.291717 2.556625 4.508636 5.761144 5.359456 44 H 4.094864 2.295667 6.138470 3.359539 2.079136 45 H 3.531254 3.836598 6.740429 2.705962 2.048108 46 H 4.207407 4.672500 5.544720 2.582345 5.136042 47 H 3.481079 4.401242 6.593750 3.918549 5.940805 48 H 4.619226 3.528297 4.881610 3.307199 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480065 6.441613 0.000000 9 N 9.224064 11.339190 7.628600 0.000000 10 C 1.319563 1.359513 5.767901 10.032388 0.000000 11 C 2.201658 1.320655 5.660883 11.374630 2.088853 12 C 2.435474 3.602588 3.348157 10.005473 3.474939 13 C 3.281377 4.363514 2.969822 10.016496 4.256131 14 C 4.615291 5.856739 2.477465 10.048946 5.712046 15 C 5.708674 6.852986 3.164497 10.350873 6.722456 16 C 4.747659 6.427104 1.301697 8.885677 6.006790 17 C 6.097371 8.073787 2.308074 7.753216 7.414476 18 C 5.302297 7.401664 1.381215 6.860055 6.610113 19 C 8.297663 10.464312 6.488057 1.157923 9.187819 20 C 5.691058 7.916413 2.466482 5.385898 6.925269 21 C 6.608407 8.853009 3.731769 4.830890 7.807065 22 C 7.329984 9.584228 4.877059 3.508247 8.427506 23 C 7.240761 9.463054 5.082480 2.596093 8.245833 24 C 6.413358 8.591852 4.250744 3.508571 7.413473 25 C 5.582590 7.776012 2.869328 4.832121 6.708552 26 C 3.968312 4.256368 4.434247 11.372220 4.565969 27 C 4.311130 4.309566 5.216736 11.585271 4.639790 28 C 5.375121 4.839156 6.565203 12.913997 5.453556 29 C 6.067562 5.298169 7.223702 13.977682 6.132612 30 C 5.829441 5.251071 6.683909 13.809474 6.076242 31 C 4.847108 4.747988 5.348183 12.569048 5.340842 32 H 2.099620 2.152030 6.400575 9.769196 1.080735 33 H 3.229964 2.150778 6.133738 12.302846 3.150000 34 H 3.214251 4.975294 1.978812 8.181441 4.336965 35 H 5.108549 6.101514 3.321218 10.943661 6.142899 36 H 6.973705 8.972720 3.350893 7.706275 8.279832 37 H 6.978661 9.172668 4.068940 5.637101 8.201982 38 H 8.164161 10.401704 5.836390 3.487564 9.233979 39 H 6.665026 8.738219 4.893308 3.488211 7.544307 40 H 5.159592 7.245859 2.520735 5.647924 6.256018 41 H 4.110616 4.391345 4.985261 10.809138 4.449006 42 H 7.004082 6.004896 8.298799 14.987984 6.940476 43 H 6.626217 5.929048 7.431471 14.701859 6.849617 44 H 3.264195 3.971171 4.035065 10.905921 4.128819 45 H 2.521361 4.196575 2.733545 9.136805 3.756064 46 H 5.583214 6.871278 2.968455 9.613151 6.584474 47 H 6.623728 7.853546 3.464612 10.531452 7.699703 48 H 6.029655 6.830776 4.169491 11.308927 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339599 1.550138 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914053 2.551035 1.534591 0.000000 16 C 5.435025 2.956851 2.518804 1.506662 2.483360 17 C 7.216248 4.762555 4.810655 3.914175 4.677933 18 C 6.680773 4.355662 4.268650 3.669756 4.344331 19 C 10.414422 8.933252 8.936992 8.922578 9.254971 20 C 7.407994 5.334049 5.287204 4.936575 5.475518 21 C 8.397063 6.366933 6.524201 6.143355 6.765305 22 C 9.283942 7.446825 7.594079 7.342834 7.879648 23 C 9.285112 7.636653 7.628457 7.536990 7.918455 24 C 8.402479 6.804490 6.607916 6.600022 6.859493 25 C 7.418063 5.607358 5.350928 5.237110 5.548841 26 C 3.205106 2.506558 1.523983 2.531170 3.006519 27 C 3.592657 3.568735 2.536958 3.623769 3.675463 28 C 4.221040 4.698753 3.806972 4.768907 4.683883 29 C 4.521338 5.054382 4.348103 5.121335 5.137511 30 C 4.214363 4.367900 3.843128 4.414494 4.679956 31 C 3.558720 3.090520 2.553833 3.112251 3.643576 32 H 3.132448 4.460835 5.181553 6.618660 7.568242 33 H 1.081515 2.856902 3.537611 4.810535 5.839974 34 H 4.348339 2.645112 1.931031 2.509851 3.072152 35 H 4.877059 2.762448 2.165317 1.092984 2.159909 36 H 8.138773 5.719130 5.868614 4.950110 5.679104 37 H 8.632414 6.514094 6.807153 6.304158 7.042581 38 H 10.122815 8.306493 8.554161 8.274270 8.860740 39 H 8.657437 7.269033 6.957128 7.080298 7.202176 40 H 6.864770 5.126953 4.639048 4.612794 4.771670 41 H 3.905889 3.820641 2.739645 3.875090 3.819100 42 H 5.344979 6.099399 5.431038 6.173130 6.106604 43 H 4.867583 5.044417 4.688193 5.085132 5.397150 44 H 2.736172 1.091211 2.188950 2.810631 4.234437 45 H 3.312052 1.091443 2.178593 2.765427 4.188948 46 H 6.001212 4.198178 2.769847 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812084 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024288 2.501934 3.721219 1.401042 22 C 5.973085 4.402297 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455014 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861023 6.236333 5.758851 10.319757 6.777580 27 C 4.886776 7.252650 6.585547 10.596701 7.417951 28 C 6.136827 8.537850 7.935592 11.944009 8.799311 29 C 6.574815 8.974324 8.560676 12.968177 9.573898 30 C 5.854473 8.179286 7.946962 12.750447 9.092527 31 C 4.506561 6.813917 6.585652 11.490644 7.752127 32 H 6.802504 8.040122 7.144450 9.017916 7.252923 33 H 5.688167 7.593786 7.199248 11.311214 8.077988 34 H 2.489646 4.245324 3.229469 7.127379 3.830098 35 H 2.120816 4.259074 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818100 2.734929 2.724660 4.588577 2.160808 38 H 6.861879 5.068455 4.649429 2.673530 3.405618 39 H 6.185298 5.879596 4.636444 2.673578 3.405806 40 H 3.776262 4.027363 2.685751 4.597609 2.150682 41 H 4.924990 7.180642 6.337442 9.864255 6.984472 42 H 7.639957 10.041069 9.638792 13.993277 10.647319 43 H 6.488255 8.719922 8.630993 13.624773 9.850628 44 H 3.343055 5.069791 4.941496 9.816871 6.063101 45 H 2.571581 3.923271 3.505733 8.053054 4.429423 46 H 2.756874 4.791223 4.174154 8.553971 5.068670 47 H 2.695100 4.494756 4.395881 9.426960 5.581263 48 H 3.437675 5.711757 5.399199 10.229376 6.521034 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038286 9.086711 9.048661 7.955565 6.740590 27 C 8.739237 9.657336 9.422903 8.216283 7.123879 28 C 10.121144 11.043229 10.791147 9.566190 8.494252 29 C 10.854859 11.876018 11.752676 10.586028 9.433959 30 C 10.305432 11.423971 11.461918 10.391420 9.153720 31 C 8.942458 10.082141 10.175742 9.154192 7.887202 32 H 8.052805 8.508256 8.217796 7.430314 6.913479 33 H 9.089790 10.064359 10.129094 9.234559 8.168006 34 H 5.155271 6.041789 5.873080 4.756913 3.574066 35 H 6.798176 8.069728 8.394619 7.545776 6.169707 36 H 2.924866 4.245393 5.261165 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327007 9.130442 8.762336 7.500638 6.509486 42 H 11.934164 12.945727 12.796271 11.610255 10.478408 43 H 11.013352 12.183944 12.307601 11.286239 10.016523 44 H 7.009636 8.170411 8.489845 7.732995 6.498150 45 H 5.364687 6.456047 6.741636 6.029217 4.846716 46 H 6.425474 7.411141 7.280435 6.125342 4.893942 47 H 6.780643 7.934293 8.075967 7.110763 5.798507 48 H 7.825724 8.926571 8.915993 7.805413 6.523579 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533730 5.463811 6.245564 7.015990 7.070933 33 H 3.044605 3.538529 3.906557 3.883822 3.429589 34 H 3.199762 3.616800 5.002698 5.884059 5.638997 35 H 2.742936 4.022164 4.969705 5.021672 4.065928 36 H 7.287383 8.326635 9.605388 10.008478 9.166963 37 H 8.326560 9.166300 10.530255 11.147873 10.474730 38 H 10.060621 10.676256 12.062379 12.863769 12.365109 39 H 8.192229 8.270729 9.572519 10.686790 10.632459 40 H 5.931147 6.198634 7.549481 8.541133 8.353975 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347508 3.694316 4.800466 5.516769 5.290118 47 H 4.007646 4.731059 5.656814 5.990289 5.435600 48 H 2.667873 3.178209 3.938818 4.281185 3.911143 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972125 4.165174 0.000000 34 H 4.434431 4.965708 4.924724 0.000000 35 H 2.796606 7.125242 4.720580 3.515374 0.000000 36 H 7.805693 8.861259 8.518277 5.285997 5.201889 37 H 9.093201 8.517734 9.254877 5.684276 6.805403 38 H 11.009677 9.276726 10.904650 7.065813 8.938826 39 H 9.467881 7.465765 9.520450 5.037470 8.088557 40 H 7.143738 6.519519 7.581089 2.783351 5.628343 41 H 3.371839 5.125048 4.127354 3.185701 4.516307 42 H 3.388287 7.774448 4.645835 6.937066 6.028439 43 H 2.134542 7.864238 3.942674 6.556791 4.534058 44 H 2.799576 5.165051 2.694560 3.631032 2.580168 45 H 4.099090 4.604305 3.798734 2.525955 3.094545 46 H 4.288569 7.319559 6.176967 2.624357 3.062927 47 H 4.442129 8.545726 6.759401 3.894335 2.514834 48 H 3.111811 7.776613 5.647056 3.725716 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304758 0.000000 38 H 4.709168 2.464213 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753620 4.298165 4.959714 2.479221 0.000000 41 H 8.257415 8.866751 10.172346 7.450359 5.536718 42 H 11.070689 12.230959 13.937817 11.672016 9.566258 43 H 9.655705 11.096938 13.091861 11.581537 9.261088 44 H 5.955839 7.009054 8.972996 8.261432 6.070482 45 H 4.829020 5.474440 7.277478 6.601018 4.538298 46 H 5.804412 6.861102 8.438367 6.353477 4.009296 47 H 5.388517 6.968955 8.867603 7.527524 5.133013 48 H 6.710707 8.105497 9.918286 8.070935 5.680740 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966342 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522803 6.479794 6.126912 4.755448 4.377546 47 H 4.896045 6.910791 6.020252 4.915510 4.848512 48 H 3.518273 5.183751 4.622196 4.442342 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359058 0.0722500 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934508433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000021 -0.000016 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000002991 -0.000001273 2 9 -0.000001011 -0.000001316 -0.000000273 3 9 0.000001125 0.000002900 0.000000841 4 8 0.000000421 0.000000814 0.000000272 5 7 -0.000002141 0.000000888 0.000000734 6 7 -0.000001877 0.000001293 0.000001326 7 7 -0.000003031 0.000002077 0.000001735 8 7 0.000000678 -0.000000871 -0.000000861 9 7 0.000001292 0.000001189 0.000000161 10 6 -0.000002630 0.000002373 0.000001671 11 6 -0.000002408 0.000001286 0.000001119 12 6 -0.000001631 -0.000000396 0.000000305 13 6 -0.000000072 0.000000070 -0.000000130 14 6 0.000000546 -0.000001117 -0.000000457 15 6 0.000001837 -0.000000876 -0.000000891 16 6 0.000000028 -0.000001408 -0.000001095 17 6 0.000000144 -0.000002566 -0.000001237 18 6 0.000000211 -0.000001708 -0.000000036 19 6 0.000001098 0.000000833 -0.000000042 20 6 0.000000706 -0.000000901 -0.000000647 21 6 0.000000233 -0.000001472 -0.000000606 22 6 0.000000403 -0.000000882 -0.000000496 23 6 0.000000920 0.000000201 -0.000000168 24 6 0.000001380 0.000000676 -0.000000028 25 6 0.000001211 0.000000175 -0.000000250 26 6 0.000000074 0.000000424 0.000000056 27 6 0.000000331 0.000001564 0.000000579 28 6 0.000000482 0.000001822 0.000000790 29 6 0.000000145 0.000001186 0.000000366 30 6 -0.000000525 0.000000138 0.000000198 31 6 -0.000000276 -0.000000428 0.000000180 32 1 -0.000002856 0.000002943 0.000002024 33 1 -0.000002549 0.000000765 0.000001108 34 1 0.000000559 0.000000594 0.000000060 35 1 0.000000170 -0.000001783 -0.000000728 36 1 0.000000054 -0.000003285 -0.000001389 37 1 -0.000000266 -0.000002259 -0.000000868 38 1 0.000000057 -0.000001271 -0.000000581 39 1 0.000001822 0.000001534 0.000000117 40 1 0.000001538 0.000000536 -0.000000242 41 1 0.000000855 0.000002075 0.000000565 42 1 0.000000119 0.000001527 0.000000568 43 1 -0.000000841 -0.000000443 0.000000009 44 1 -0.000001795 -0.000000911 0.000000176 45 1 -0.000001457 -0.000000539 0.000000180 46 1 0.000002259 -0.000000195 -0.000000738 47 1 0.000002311 -0.000001633 -0.000001334 48 1 0.000001954 -0.000000632 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000081 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= -2.64D-11 DEPred=-4.20D-11 R= 6.28D-01 Trust test= 6.28D-01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.07909013D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52345 0.47655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27704 R2 3.24460 0.00000 0.00000 -0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 -0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 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 0.000016 0.000004 NO Predicted change in Energy=-1.980348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947403 6.664823 2 9 0 -2.011685 10.803047 2.889756 3 9 0 2.350270 9.529789 -0.057526 4 8 0 1.107041 8.410701 4.442017 5 7 0 1.134206 11.170567 5.057570 6 7 0 2.182576 10.901273 5.861201 7 7 0 2.702027 12.555252 4.412905 8 7 0 -0.483029 7.355936 6.490641 9 7 0 3.712633 4.225084 12.039490 10 6 0 3.095499 11.755750 5.439673 11 6 0 1.462519 12.152728 4.199071 12 6 0 -0.086758 10.392902 5.137862 13 6 0 -0.045006 9.172794 4.182605 14 6 0 -1.330215 8.307875 4.366043 15 6 0 -1.303472 7.079283 3.446905 16 6 0 -1.463203 7.860774 5.798678 17 6 0 -2.194694 7.255931 8.035764 18 6 0 -0.875982 7.013163 7.769644 19 6 0 2.938059 4.698380 11.320592 20 6 0 0.107491 6.424503 8.696826 21 6 0 -0.142949 6.372189 10.074310 22 6 0 0.779635 5.804012 10.938440 23 6 0 1.975766 5.285855 10.427732 24 6 0 2.242376 5.340231 9.055388 25 6 0 1.310161 5.907497 8.199306 26 6 0 0.060982 9.664508 2.744027 27 6 0 1.175201 9.353322 1.965702 28 6 0 1.265693 9.842706 0.671719 29 6 0 0.286426 10.641194 0.103395 30 6 0 -0.830069 10.957689 0.870890 31 6 0 -0.920390 10.467507 2.162832 32 1 0 4.075844 11.808479 5.891483 33 1 0 0.775055 12.536837 3.457769 34 1 0 0.974048 7.975505 5.303725 35 1 0 -2.195505 8.928118 4.118687 36 1 0 -2.751209 7.051415 8.938316 37 1 0 -1.057012 6.792834 10.479341 38 1 0 0.584462 5.766643 12.004084 39 1 0 3.171350 4.937411 8.667959 40 1 0 1.505782 5.947114 7.134036 41 1 0 1.965576 8.736577 2.373481 42 1 0 0.399762 11.002876 -0.911426 43 1 0 -1.629395 11.578469 0.483741 44 1 0 -0.934988 11.038165 4.903591 45 1 0 -0.171387 10.052853 6.171522 46 1 0 -0.415502 6.478918 3.655514 47 1 0 -2.191300 6.465041 3.611128 48 1 0 -1.283008 7.385909 2.398730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828138 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660590 4.226025 4.800402 0.000000 5 N 5.455227 3.838114 5.507738 2.827809 0.000000 6 N 5.987366 5.141105 6.077863 3.061667 1.348118 7 N 7.641755 5.254454 5.409428 4.440960 2.188837 8 N 2.555512 5.213994 7.458666 2.799591 4.384125 9 N 9.343840 12.639424 13.279070 9.057046 10.180138 10 C 7.260195 5.787318 5.977413 4.017292 2.082093 11 C 6.584094 3.950449 5.078044 3.766717 1.345158 12 C 4.072480 2.987900 5.803114 2.416295 1.449815 13 C 4.022180 2.863042 4.882981 1.405451 2.479356 14 C 2.842615 2.978205 5.882772 2.440607 3.840129 15 C 3.723279 3.831240 5.624575 2.928053 5.027437 16 C 1.734137 4.173683 7.184936 2.957888 4.272061 17 C 1.716966 6.252753 9.556593 5.014975 5.939326 18 C 2.539539 6.282225 8.832140 4.118081 5.355391 19 C 8.188733 11.525881 12.375362 8.027998 9.185235 20 C 3.984525 7.575263 9.555707 4.800780 6.068233 21 C 4.696683 8.645374 10.901407 6.118884 7.058558 22 C 6.071702 9.877405 11.715783 7.007534 7.969333 23 C 6.755380 10.156784 11.317767 6.807947 8.011036 24 C 6.293531 9.271160 10.030416 5.656851 7.155656 25 C 4.977562 7.949364 9.076238 4.519348 6.131996 26 C 5.240785 2.369273 3.620454 2.355725 2.961842 27 C 6.417430 3.621024 2.346354 2.650531 3.586601 28 C 7.575730 4.072242 1.343883 4.036206 4.584343 29 C 7.801788 3.615427 2.349590 4.946933 5.053990 30 C 6.868848 2.344345 3.607687 4.795049 4.629469 31 C 5.548989 1.353488 4.062822 3.679077 3.618725 32 H 8.065475 6.861433 6.600056 4.739160 3.123391 33 H 6.732123 3.330854 4.886812 4.254874 2.134255 34 H 4.165821 4.768316 5.749156 0.974487 3.208530 35 H 2.834383 2.249315 6.202163 3.358433 4.122749 36 H 2.452842 7.155887 10.634500 6.078689 6.864696 37 H 4.417751 8.636840 11.407280 6.614371 7.304901 38 H 6.771131 10.732023 12.757812 8.028013 8.818088 39 H 7.120631 9.729192 9.894352 5.846683 7.485793 40 H 4.918508 7.346194 8.078817 3.670861 5.633315 41 H 6.582530 4.511700 2.585917 2.263210 3.717502 42 H 8.834247 4.505995 2.589134 5.989905 6.016348 43 H 7.291709 2.556625 4.508636 5.761144 5.359458 44 H 4.094845 2.295667 6.138469 3.359539 2.079136 45 H 3.531233 3.836597 6.740429 2.705962 2.048108 46 H 4.207417 4.672502 5.544724 2.582345 5.136042 47 H 3.481098 4.401243 6.593752 3.918549 5.940805 48 H 4.619236 3.528300 4.881610 3.307197 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480073 6.441618 0.000000 9 N 9.224089 11.339215 7.628600 0.000000 10 C 1.319563 1.359513 5.767907 10.032415 0.000000 11 C 2.201658 1.320655 5.660889 11.374652 2.088853 12 C 2.435474 3.602588 3.348164 10.005489 3.474939 13 C 3.281379 4.363514 2.969826 10.016502 4.256132 14 C 4.615291 5.856739 2.477464 10.048944 5.712046 15 C 5.708674 6.852986 3.164489 10.350858 6.722456 16 C 4.747657 6.427101 1.301697 8.885677 6.006787 17 C 6.097355 8.073772 2.308074 7.753216 7.414459 18 C 5.302294 7.401662 1.381215 6.860055 6.610110 19 C 8.297685 10.464334 6.488057 1.157923 9.187843 20 C 5.691064 7.916418 2.466482 5.385898 6.925275 21 C 6.608400 8.853003 3.731769 4.830890 7.807057 22 C 7.329984 9.584228 4.877059 3.508247 8.427505 23 C 7.240780 9.463072 5.082480 2.596094 8.245852 24 C 6.413392 8.591883 4.250744 3.508571 7.413508 25 C 5.582619 7.776038 2.869328 4.832121 6.708582 26 C 3.968315 4.256369 4.434249 11.372225 4.565971 27 C 4.311133 4.309566 5.216737 11.585275 4.639793 28 C 5.375125 4.839156 6.565204 12.914000 5.453560 29 C 6.067566 5.298172 7.223703 13.977686 6.132617 30 C 5.829444 5.251074 6.683911 13.809480 6.076246 31 C 4.847111 4.747991 5.348185 12.569054 5.340845 32 H 2.099620 2.152030 6.400581 9.769227 1.080735 33 H 3.229964 2.150778 6.133744 12.302866 3.150000 34 H 3.214255 4.975294 1.978814 8.181444 4.336968 35 H 5.108550 6.101515 3.321219 10.943662 6.142901 36 H 6.973684 8.972700 3.350893 7.706275 8.279811 37 H 6.978639 9.172648 4.068939 5.637102 8.201959 38 H 8.164153 10.401696 5.836390 3.487564 9.233970 39 H 6.665074 8.738264 4.893308 3.488210 7.544358 40 H 5.159636 7.245898 2.520735 5.647925 6.256062 41 H 4.110620 4.391343 4.985262 10.809140 4.449008 42 H 7.004087 6.004898 8.298800 14.987988 6.940481 43 H 6.626220 5.929052 7.431472 14.701866 6.849622 44 H 3.264194 3.971172 4.035072 10.905939 4.128818 45 H 2.521360 4.196575 2.733554 9.136824 3.756063 46 H 5.583214 6.871278 2.968445 9.613132 6.584474 47 H 6.623728 7.853545 3.464604 10.531434 7.699703 48 H 6.029656 6.830776 4.169484 11.308912 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339598 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827205 3.914052 2.551035 1.534591 0.000000 16 C 5.435022 2.956848 2.518803 1.506661 2.483360 17 C 7.216235 4.762543 4.810651 3.914175 4.677939 18 C 6.680772 4.355661 4.268650 3.669756 4.344329 19 C 10.414441 8.933267 8.936997 8.922577 9.254957 20 C 7.408000 5.334055 5.287206 4.936575 5.475511 21 C 8.397059 6.366931 6.524199 6.143354 6.765301 22 C 9.283944 7.446828 7.594079 7.342833 7.879641 23 C 9.285128 7.636666 7.628462 7.536988 7.918443 24 C 8.402506 6.804510 6.607925 6.600021 6.859477 25 C 7.418086 5.607377 5.350937 5.237108 5.548826 26 C 3.205106 2.506558 1.523983 2.531170 3.006520 27 C 3.592655 3.568735 2.536958 3.623770 3.675464 28 C 4.221038 4.698753 3.806972 4.768908 4.683885 29 C 4.521338 5.054382 4.348103 5.121335 5.137514 30 C 4.214365 4.367900 3.843128 4.414494 4.679958 31 C 3.558721 3.090520 2.553833 3.112251 3.643578 32 H 3.132448 4.460835 5.181554 6.618661 7.568242 33 H 1.081515 2.856902 3.537609 4.810535 5.839973 34 H 4.348340 2.645114 1.931031 2.509850 3.072148 35 H 4.877060 2.762449 2.165317 1.092984 2.159909 36 H 8.138756 5.719116 5.868609 4.950110 5.679112 37 H 8.632398 6.514083 6.807147 6.304157 7.042581 38 H 10.122811 8.306492 8.554159 8.274269 8.860735 39 H 8.657475 7.269061 6.957142 7.080297 7.202156 40 H 6.864804 5.126980 4.639062 4.612793 4.771651 41 H 3.905885 3.820641 2.739645 3.875091 3.819101 42 H 5.344979 6.099399 5.431038 6.173130 6.106606 43 H 4.867585 5.044417 4.688193 5.085131 5.397151 44 H 2.736173 1.091211 2.188950 2.810631 4.234438 45 H 3.312052 1.091443 2.178593 2.765427 4.188947 46 H 6.001211 4.198178 2.769848 2.164863 1.091992 47 H 6.785711 4.710426 3.502155 2.169655 1.092017 48 H 5.788066 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608806 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024290 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939345 3.765102 2.455014 2.421146 25 C 4.155701 3.758860 2.487233 3.722156 1.400442 26 C 3.861022 6.236329 5.758850 10.319761 6.777582 27 C 4.886776 7.252648 6.585548 10.596704 7.417952 28 C 6.136827 8.537848 7.935593 11.944011 8.799312 29 C 6.574814 8.974321 8.560676 12.968181 9.573900 30 C 5.854472 8.179281 7.946962 12.750452 9.092528 31 C 4.506559 6.813912 6.585651 11.490650 7.752128 32 H 6.802501 8.040105 7.144447 9.017943 7.252928 33 H 5.688165 7.593775 7.199247 11.311233 8.077994 34 H 2.489645 4.245321 3.229469 7.127382 3.830099 35 H 2.120816 4.259073 4.328704 9.803653 5.703616 36 H 3.488746 1.079877 2.209917 6.601499 2.936580 37 H 4.818100 2.734931 2.724660 4.588577 2.160808 38 H 6.861879 5.068457 4.649429 2.673531 3.405618 39 H 6.185298 5.879595 4.636444 2.673578 3.405806 40 H 3.776261 4.027362 2.685751 4.597609 2.150682 41 H 4.924991 7.180642 6.337443 9.864257 6.984473 42 H 7.639957 10.041066 9.638792 13.993280 10.647320 43 H 6.488253 8.719917 8.630992 13.624779 9.850629 44 H 3.343054 5.069780 4.941496 9.816887 6.063107 45 H 2.571578 3.923257 3.505733 8.053072 4.429431 46 H 2.756874 4.791228 4.174150 8.553953 5.068660 47 H 2.695101 4.494766 4.395879 9.426943 5.581255 48 H 3.437675 5.711762 5.399197 10.229362 6.521027 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038284 9.086710 9.048664 7.955572 6.740597 27 C 8.739234 9.657334 9.422906 8.216290 7.123886 28 C 10.121141 11.043227 10.791149 9.566196 8.494258 29 C 10.854857 11.876017 11.752679 10.586035 9.433965 30 C 10.305430 11.423970 11.461922 10.391428 9.153727 31 C 8.942456 10.082141 10.175746 9.154200 7.887209 32 H 8.052795 8.508254 8.217817 7.430352 6.913511 33 H 9.089787 10.064362 10.129108 9.234582 8.168026 34 H 5.155268 6.041787 5.873083 4.756921 3.574076 35 H 6.798177 8.069729 8.394620 7.545776 6.169708 36 H 2.924868 4.245394 5.261165 5.279938 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327003 9.130439 8.762337 7.500645 6.509493 42 H 11.934161 12.945726 12.796274 11.610261 10.478414 43 H 11.013350 12.183944 12.307605 11.286246 10.016529 44 H 7.009636 8.170416 8.489859 7.733015 6.498168 45 H 5.364686 6.456051 6.741652 6.029241 4.846738 46 H 6.425467 7.411131 7.280419 6.125322 4.893923 47 H 6.780641 7.934287 8.075953 7.110742 5.798488 48 H 7.825720 8.926564 8.915981 7.805397 6.523566 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533733 5.463815 6.245570 7.015996 7.070938 33 H 3.044602 3.538523 3.906551 3.883818 3.429588 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742935 4.022164 4.969704 5.021671 4.065927 36 H 7.287379 8.326633 9.605386 10.008474 9.166958 37 H 8.326554 9.166293 10.530248 11.147867 10.474724 38 H 10.060618 10.676252 12.062374 12.863766 12.365107 39 H 8.192241 8.270740 9.572529 10.686800 10.632469 40 H 5.931159 6.198646 7.549492 8.541143 8.353985 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917404 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347511 3.694319 4.800471 5.516773 5.290122 47 H 4.007647 4.731060 5.656815 5.990290 5.435600 48 H 2.667874 3.178209 3.938819 4.281187 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376785 0.000000 33 H 2.972124 4.165174 0.000000 34 H 4.434431 4.965711 4.924723 0.000000 35 H 2.796606 7.125244 4.720582 3.515374 0.000000 36 H 7.805687 8.861236 8.518262 5.285994 5.201888 37 H 9.093195 8.517707 9.254864 5.684269 6.805404 38 H 11.009675 9.276714 10.904648 7.065809 8.938827 39 H 9.467892 7.465823 9.520482 5.037482 8.088557 40 H 7.143748 6.519567 7.581118 2.783370 5.628343 41 H 3.371838 5.125051 4.127347 3.185701 4.516307 42 H 3.388287 7.774455 4.645831 6.937066 6.028438 43 H 2.134542 7.864243 3.942676 6.556791 4.534056 44 H 2.799575 5.165051 2.694562 3.631035 2.580170 45 H 4.099090 4.604304 3.798735 2.525959 3.094546 46 H 4.288572 7.319560 6.176966 2.624351 3.062927 47 H 4.442129 8.545727 6.759400 3.894331 2.514833 48 H 3.111813 7.776614 5.647056 3.725711 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304762 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479221 0.000000 41 H 8.257414 8.866743 10.172340 7.450370 5.536732 42 H 11.070685 12.230953 13.937814 11.672026 9.566267 43 H 9.655698 11.096933 13.091859 11.581547 9.261097 44 H 5.955824 7.009045 8.972997 8.261458 6.070506 45 H 4.829002 5.474427 7.277478 6.601049 4.538328 46 H 5.804419 6.861100 8.438358 6.353453 4.009272 47 H 5.388530 6.968960 8.867600 7.527497 5.132986 48 H 6.710714 8.105497 9.918281 8.070916 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522806 6.479798 6.126916 4.755449 4.377545 47 H 4.896046 6.910792 6.020252 4.915511 4.848512 48 H 3.518271 5.183753 4.622199 4.442344 4.752078 46 47 48 46 H 0.000000 47 H 1.776407 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722498 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933550867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000010 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2397 2202. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000110 -0.000002947 -0.000001217 2 9 -0.000000965 -0.000001328 -0.000000263 3 9 0.000001039 0.000002893 0.000000914 4 8 0.000000476 0.000000886 0.000000151 5 7 -0.000002034 0.000000836 0.000000956 6 7 -0.000002040 0.000001259 0.000001021 7 7 -0.000002917 0.000002205 0.000001777 8 7 0.000000552 -0.000000835 -0.000000482 9 7 0.000001287 0.000001269 0.000000161 10 6 -0.000002677 0.000002324 0.000001674 11 6 -0.000002466 0.000001105 0.000001198 12 6 -0.000001426 -0.000000219 0.000000347 13 6 -0.000000121 -0.000000079 0.000000036 14 6 0.000000551 -0.000001039 -0.000000622 15 6 0.000001824 -0.000000865 -0.000000881 16 6 0.000000642 -0.000001704 -0.000000605 17 6 0.000000195 -0.000002699 -0.000001197 18 6 0.000000503 -0.000001489 -0.000000865 19 6 0.000001120 0.000000754 -0.000000020 20 6 0.000000630 -0.000000907 -0.000000625 21 6 0.000000166 -0.000001500 -0.000000663 22 6 0.000000346 -0.000000893 -0.000000467 23 6 0.000001023 0.000000177 -0.000000222 24 6 0.000001394 0.000000736 -0.000000031 25 6 0.000001183 0.000000231 -0.000000275 26 6 -0.000000016 0.000000404 0.000000227 27 6 0.000000556 0.000001454 0.000000434 28 6 0.000000523 0.000001883 0.000000579 29 6 0.000000097 0.000001176 0.000000476 30 6 -0.000000420 0.000000111 0.000000184 31 6 -0.000000568 -0.000000172 -0.000000023 32 1 -0.000002813 0.000002931 0.000002007 33 1 -0.000002622 0.000000837 0.000001053 34 1 0.000000464 0.000000545 0.000000144 35 1 0.000000120 -0.000001707 -0.000000778 36 1 -0.000000021 -0.000003299 -0.000001387 37 1 -0.000000286 -0.000002326 -0.000000867 38 1 0.000000032 -0.000001317 -0.000000540 39 1 0.000001839 0.000001601 0.000000137 40 1 0.000001548 0.000000571 -0.000000169 41 1 0.000000880 0.000002013 0.000000599 42 1 0.000000128 0.000001518 0.000000605 43 1 -0.000000786 -0.000000456 0.000000053 44 1 -0.000001880 -0.000000900 0.000000142 45 1 -0.000001482 -0.000000594 0.000000178 46 1 0.000002290 -0.000000202 -0.000000712 47 1 0.000002292 -0.000001637 -0.000001324 48 1 0.000001950 -0.000000607 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000061 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= -3.64D-12 DEPred=-1.98D-11 R= 1.84D-01 Trust test= 1.84D-01 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.02775478D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47942 0.52058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27704 0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 -0.00000 -0.00000 0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 0.00000 -0.00000 -3.13389 D99 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 -0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00034 -0.00000 -0.00000 0.00000 -0.00000 0.00034 D115 -0.00125 -0.00000 -0.00000 0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14081 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.179894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947392 6.664819 2 9 0 -2.011683 10.803051 2.889760 3 9 0 2.350266 9.529787 -0.057528 4 8 0 1.107039 8.410696 4.442014 5 7 0 1.134211 11.170562 5.057570 6 7 0 2.182583 10.901264 5.861198 7 7 0 2.702033 12.555245 4.412904 8 7 0 -0.483030 7.355938 6.490641 9 7 0 3.712637 4.225100 12.039494 10 6 0 3.095506 11.755741 5.439670 11 6 0 1.462525 12.152724 4.199072 12 6 0 -0.086754 10.392899 5.137864 13 6 0 -0.045006 9.172792 4.182605 14 6 0 -1.330217 8.307876 4.366043 15 6 0 -1.303479 7.079285 3.446902 16 6 0 -1.463205 7.860772 5.798677 17 6 0 -2.194698 7.255920 8.035760 18 6 0 -0.875984 7.013160 7.769643 19 6 0 2.938062 4.698392 11.320596 20 6 0 0.107490 6.424504 8.696826 21 6 0 -0.142955 6.372182 10.074309 22 6 0 0.779631 5.804008 10.938440 23 6 0 1.975768 5.285863 10.427734 24 6 0 2.242382 5.340247 9.055392 25 6 0 1.310166 5.907509 8.199309 26 6 0 0.060982 9.664508 2.744027 27 6 0 1.175199 9.353321 1.965701 28 6 0 1.265691 9.842706 0.671718 29 6 0 0.286425 10.641197 0.103397 30 6 0 -0.830068 10.957694 0.870893 31 6 0 -0.920390 10.467510 2.162835 32 1 0 4.075852 11.808467 5.891477 33 1 0 0.775060 12.536835 3.457772 34 1 0 0.974047 7.975502 5.303724 35 1 0 -2.195506 8.928122 4.118689 36 1 0 -2.751214 7.051400 8.938310 37 1 0 -1.057023 6.792818 10.479338 38 1 0 0.584454 5.766633 12.004083 39 1 0 3.171361 4.937436 8.667965 40 1 0 1.505791 5.947132 7.134039 41 1 0 1.965573 8.736573 2.373478 42 1 0 0.399760 11.002880 -0.911424 43 1 0 -1.629394 11.578476 0.483746 44 1 0 -0.934983 11.038164 4.903594 45 1 0 -0.171382 10.052849 6.171523 46 1 0 -0.415510 6.478919 3.655509 47 1 0 -2.191308 6.465045 3.611126 48 1 0 -1.283016 7.385914 2.398728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828142 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660592 4.226025 4.800402 0.000000 5 N 5.455236 3.838114 5.507736 2.827810 0.000000 6 N 5.987376 5.141104 6.077860 3.061667 1.348118 7 N 7.641765 5.254453 5.409427 4.440962 2.188837 8 N 2.555512 5.213992 7.458667 2.799591 4.384121 9 N 9.343840 12.639419 13.279070 9.057045 10.180127 10 C 7.260205 5.787317 5.977410 4.017293 2.082093 11 C 6.584103 3.950447 5.078043 3.766718 1.345158 12 C 4.072488 2.987900 5.803114 2.416295 1.449815 13 C 4.022183 2.863042 4.882981 1.405451 2.479356 14 C 2.842614 2.978205 5.882772 2.440607 3.840129 15 C 3.723274 3.831239 5.624575 2.928053 5.027437 16 C 1.734138 4.173683 7.184936 2.957889 4.272063 17 C 1.716966 6.252756 9.556594 5.014977 5.939333 18 C 2.539539 6.282224 8.832140 4.118082 5.355391 19 C 8.188733 11.525877 12.375362 8.027997 9.185225 20 C 3.984525 7.575261 9.555707 4.800779 6.068230 21 C 4.696683 8.645374 10.901410 6.118887 7.058561 22 C 6.071702 9.877404 11.715785 7.007536 7.969332 23 C 6.755381 10.156781 11.317768 6.807945 8.011028 24 C 6.293532 9.271155 10.030414 5.656847 7.155641 25 C 4.977563 7.949359 9.076236 4.519344 6.131982 26 C 5.240787 2.369273 3.620454 2.355725 2.961841 27 C 6.417432 3.621024 2.346354 2.650531 3.586600 28 C 7.575732 4.072242 1.343883 4.036205 4.584341 29 C 7.801790 3.615427 2.349590 4.946933 5.053989 30 C 6.868850 2.344345 3.607688 4.795049 4.629468 31 C 5.548992 1.353488 4.062822 3.679077 3.618723 32 H 8.065486 6.861432 6.600052 4.739160 3.123391 33 H 6.732130 3.330852 4.886813 4.254875 2.134255 34 H 4.165824 4.768316 5.749156 0.974487 3.208528 35 H 2.834383 2.249315 6.202164 3.358433 4.122748 36 H 2.452842 7.155889 10.634501 6.078691 6.864705 37 H 4.417751 8.636842 11.407285 6.614376 7.304911 38 H 6.771131 10.732023 12.757816 8.028016 8.818091 39 H 7.120632 9.729185 9.894348 5.846676 7.485773 40 H 4.918509 7.346188 8.078812 3.670852 5.633295 41 H 6.582531 4.511701 2.585917 2.263210 3.717501 42 H 8.834249 4.505995 2.589134 5.989905 6.016347 43 H 7.291712 2.556625 4.508636 5.761144 5.359456 44 H 4.094854 2.295668 6.138469 3.359539 2.079136 45 H 3.531244 3.836598 6.740429 2.705962 2.048108 46 H 4.207412 4.672500 5.544723 2.582346 5.136042 47 H 3.481089 4.401242 6.593752 3.918549 5.940805 48 H 4.619231 3.528298 4.881610 3.307198 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480070 6.441616 0.000000 9 N 9.224076 11.339203 7.628600 0.000000 10 C 1.319563 1.359513 5.767905 10.032402 0.000000 11 C 2.201658 1.320655 5.660886 11.374641 2.088853 12 C 2.435474 3.602588 3.348160 10.005480 3.474939 13 C 3.281378 4.363514 2.969824 10.016499 4.256132 14 C 4.615291 5.856739 2.477464 10.048945 5.712047 15 C 5.708674 6.852986 3.164493 10.350866 6.722457 16 C 4.747659 6.427103 1.301697 8.885677 6.006789 17 C 6.097363 8.073779 2.308074 7.753216 7.414468 18 C 5.302296 7.401663 1.381215 6.860055 6.610112 19 C 8.297674 10.464323 6.488057 1.157923 9.187831 20 C 5.691061 7.916416 2.466482 5.385898 6.925272 21 C 6.608405 8.853007 3.731769 4.830890 7.807062 22 C 7.329984 9.584229 4.877059 3.508247 8.427507 23 C 7.240770 9.463063 5.082480 2.596093 8.245843 24 C 6.413373 8.591867 4.250744 3.508571 7.413490 25 C 5.582603 7.776024 2.869328 4.832121 6.708566 26 C 3.968313 4.256368 4.434249 11.372223 4.565970 27 C 4.311130 4.309565 5.216737 11.585273 4.639791 28 C 5.375122 4.839155 6.565204 12.913999 5.453557 29 C 6.067563 5.298170 7.223703 13.977685 6.132614 30 C 5.829442 5.251072 6.683910 13.809477 6.076243 31 C 4.847109 4.747989 5.348184 12.569050 5.340843 32 H 2.099620 2.152030 6.400579 9.769212 1.080735 33 H 3.229964 2.150778 6.133741 12.302856 3.150000 34 H 3.214252 4.975293 1.978815 8.181442 4.336966 35 H 5.108550 6.101514 3.321219 10.943661 6.142900 36 H 6.973695 8.972710 3.350894 7.706276 8.279822 37 H 6.978652 9.172660 4.068940 5.637102 8.201973 38 H 8.164158 10.401701 5.836390 3.487564 9.233976 39 H 6.665048 8.738240 4.893308 3.488211 7.544331 40 H 5.159612 7.245877 2.520735 5.647924 6.256038 41 H 4.110617 4.391343 4.985263 10.809140 4.449006 42 H 7.004084 6.004896 8.298800 14.987987 6.940478 43 H 6.626218 5.929049 7.431471 14.701862 6.849619 44 H 3.264194 3.971172 4.035068 10.905929 4.128818 45 H 2.521360 4.196575 2.733549 9.136813 3.756063 46 H 5.583214 6.871278 2.968450 9.613143 6.584475 47 H 6.623728 7.853546 3.464609 10.531444 7.699704 48 H 6.029655 6.830776 4.169488 11.308920 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339598 1.550137 0.000000 14 C 4.755012 2.547397 1.559967 0.000000 15 C 5.827204 3.914053 2.551035 1.534591 0.000000 16 C 5.435024 2.956850 2.518804 1.506661 2.483360 17 C 7.216242 4.762549 4.810653 3.914175 4.677937 18 C 6.680772 4.355661 4.268650 3.669756 4.344330 19 C 10.414431 8.933258 8.936994 8.922577 9.254964 20 C 7.407997 5.334052 5.287205 4.936575 5.475515 21 C 8.397062 6.366932 6.524200 6.143355 6.765303 22 C 9.283944 7.446826 7.594079 7.342834 7.879645 23 C 9.285119 7.636658 7.628459 7.536989 7.918449 24 C 8.402492 6.804499 6.607920 6.600021 6.859485 25 C 7.418074 5.607366 5.350932 5.237109 5.548834 26 C 3.205104 2.506558 1.523983 2.531170 3.006520 27 C 3.592654 3.568735 2.536958 3.623770 3.675464 28 C 4.221037 4.698753 3.806972 4.768908 4.683885 29 C 4.521336 5.054382 4.348103 5.121335 5.137513 30 C 4.214363 4.367900 3.843128 4.414494 4.679957 31 C 3.558720 3.090520 2.553833 3.112251 3.643577 32 H 3.132448 4.460835 5.181554 6.618661 7.568243 33 H 1.081515 2.856902 3.537609 4.810534 5.839973 34 H 4.348339 2.645113 1.931031 2.509851 3.072151 35 H 4.877059 2.762449 2.165317 1.092984 2.159909 36 H 8.138764 5.719122 5.868611 4.950110 5.679109 37 H 8.632407 6.514089 6.807151 6.304158 7.042581 38 H 10.122814 8.306493 8.554160 8.274269 8.860738 39 H 8.657454 7.269045 6.957134 7.080297 7.202167 40 H 6.864785 5.126965 4.639054 4.612793 4.771661 41 H 3.905885 3.820641 2.739645 3.875091 3.819102 42 H 5.344977 6.099398 5.431038 6.173130 6.106605 43 H 4.867583 5.044417 4.688193 5.085131 5.397150 44 H 2.736172 1.091211 2.188950 2.810631 4.234438 45 H 3.312052 1.091443 2.178593 2.765428 4.188948 46 H 6.001211 4.198179 2.769847 2.164863 1.091992 47 H 6.785710 4.710426 3.502155 2.169655 1.092017 48 H 5.788065 4.239795 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595722 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501934 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455047 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939346 3.765102 2.455014 2.421146 25 C 4.155701 3.758861 2.487233 3.722156 1.400442 26 C 3.861022 6.236331 5.758851 10.319759 6.777581 27 C 4.886776 7.252649 6.585548 10.596703 7.417952 28 C 6.136827 8.537850 7.935593 11.944010 8.799312 29 C 6.574815 8.974323 8.560676 12.968179 9.573899 30 C 5.854472 8.179283 7.946962 12.750449 9.092528 31 C 4.506560 6.813914 6.585651 11.490647 7.752127 32 H 6.802504 8.040114 7.144450 9.017930 7.252927 33 H 5.688166 7.593780 7.199247 11.311223 8.077990 34 H 2.489647 4.245324 3.229470 7.127381 3.830099 35 H 2.120816 4.259073 4.328704 9.803652 5.703615 36 H 3.488746 1.079877 2.209917 6.601500 2.936580 37 H 4.818101 2.734930 2.724660 4.588577 2.160808 38 H 6.861879 5.068456 4.649429 2.673530 3.405618 39 H 6.185298 5.879596 4.636444 2.673578 3.405806 40 H 3.776261 4.027363 2.685751 4.597609 2.150682 41 H 4.924991 7.180643 6.337444 9.864257 6.984473 42 H 7.639957 10.041068 9.638792 13.993279 10.647320 43 H 6.488253 8.719918 8.630992 13.624776 9.850628 44 H 3.343054 5.069784 4.941495 9.816878 6.063103 45 H 2.571580 3.923264 3.505733 8.053062 4.429426 46 H 2.756874 4.791226 4.174152 8.553963 5.068665 47 H 2.695101 4.494762 4.395881 9.426952 5.581260 48 H 3.437675 5.711759 5.399198 10.229369 6.521031 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038285 9.086711 9.048663 7.955568 6.740593 27 C 8.739236 9.657336 9.422905 8.216287 7.123882 28 C 10.121143 11.043229 10.791148 9.566193 8.494255 29 C 10.854859 11.876018 11.752678 10.586032 9.433962 30 C 10.305431 11.423971 11.461920 10.391424 9.153723 31 C 8.942457 10.082141 10.175744 9.154196 7.887205 32 H 8.052801 8.508257 8.217807 7.430332 6.913495 33 H 9.089789 10.064361 10.129100 9.234569 8.168015 34 H 5.155271 6.041788 5.873082 4.756917 3.574071 35 H 6.798176 8.069729 8.394619 7.545776 6.169707 36 H 2.924867 4.245394 5.261166 5.279939 4.283622 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327006 9.130442 8.762337 7.500642 6.509490 42 H 11.934163 12.945727 12.796273 11.610258 10.478411 43 H 11.013351 12.183944 12.307602 11.286242 10.016525 44 H 7.009636 8.170413 8.489851 7.733003 6.498157 45 H 5.364686 6.456049 6.741643 6.029227 4.846725 46 H 6.425471 7.411137 7.280428 6.125333 4.893933 47 H 6.780642 7.934291 8.075961 7.110754 5.798499 48 H 7.825722 8.926568 8.915987 7.805406 6.523573 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533731 5.463813 6.245567 7.015993 7.070936 33 H 3.044601 3.538523 3.906551 3.883817 3.429586 34 H 3.199762 3.616800 5.002698 5.884060 5.638997 35 H 2.742936 4.022164 4.969704 5.021671 4.065927 36 H 7.287381 8.326634 9.605387 10.008476 9.166960 37 H 8.326558 9.166297 10.530253 11.147871 10.474728 38 H 10.060620 10.676255 12.062377 12.863768 12.365108 39 H 8.192235 8.270735 9.572524 10.686795 10.632463 40 H 5.931152 6.198640 7.549486 8.541138 8.353980 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917404 4.969036 4.034869 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347510 3.694319 4.800469 5.516772 5.290120 47 H 4.007647 4.731060 5.656815 5.990290 5.435600 48 H 2.667874 3.178210 3.938819 4.281186 3.911145 31 32 33 34 35 31 C 0.000000 32 H 6.376783 0.000000 33 H 2.972123 4.165174 0.000000 34 H 4.434431 4.965709 4.924722 0.000000 35 H 2.796606 7.125243 4.720580 3.515375 0.000000 36 H 7.805690 8.861248 8.518269 5.285996 5.201888 37 H 9.093198 8.517723 9.254872 5.684274 6.805404 38 H 11.009676 9.276722 10.904650 7.065812 8.938827 39 H 9.467886 7.465793 9.520464 5.037475 8.088557 40 H 7.143742 6.519541 7.581101 2.783360 5.628342 41 H 3.371838 5.125049 4.127348 3.185701 4.516307 42 H 3.388287 7.774451 4.645830 6.937066 6.028438 43 H 2.134542 7.864240 3.942673 6.556791 4.534057 44 H 2.799575 5.165051 2.694562 3.631033 2.580169 45 H 4.099090 4.604304 3.798734 2.525957 3.094546 46 H 4.288571 7.319561 6.176965 2.624356 3.062927 47 H 4.442129 8.545727 6.759400 3.894335 2.514833 48 H 3.111812 7.776614 5.647055 3.725714 2.483809 36 37 38 39 40 36 H 0.000000 37 H 2.304760 0.000000 38 H 4.709169 2.464214 0.000000 39 H 6.294349 4.960115 4.302248 0.000000 40 H 4.753619 4.298165 4.959714 2.479221 0.000000 41 H 8.257416 8.866749 10.172344 7.450365 5.536725 42 H 11.070687 12.230957 13.937816 11.672021 9.566263 43 H 9.655700 11.096936 13.091860 11.581541 9.261092 44 H 5.955830 7.009050 8.972996 8.261443 6.070492 45 H 4.829010 5.474434 7.277478 6.601031 4.538310 46 H 5.804416 6.861102 8.438363 6.353466 4.009285 47 H 5.388525 6.968958 8.867602 7.527512 5.133001 48 H 6.710711 8.105497 9.918284 8.070926 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522806 6.479797 6.126914 4.755449 4.377546 47 H 4.896047 6.910792 6.020252 4.915511 4.848513 48 H 3.518273 5.183752 4.622197 4.442343 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359059 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934355332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2580 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2833 2386. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000071 -0.000002930 -0.000001227 2 9 -0.000000974 -0.000001316 -0.000000260 3 9 0.000001036 0.000002906 0.000000921 4 8 0.000000458 0.000000880 0.000000204 5 7 -0.000001975 0.000000674 0.000000832 6 7 -0.000002104 0.000001458 0.000001203 7 7 -0.000002898 0.000002126 0.000001692 8 7 0.000000554 -0.000000917 -0.000000469 9 7 0.000001266 0.000001252 0.000000135 10 6 -0.000002625 0.000002262 0.000001653 11 6 -0.000002548 0.000001280 0.000001309 12 6 -0.000001403 -0.000000252 0.000000279 13 6 -0.000000121 -0.000000089 0.000000043 14 6 0.000000548 -0.000001073 -0.000000646 15 6 0.000001832 -0.000000873 -0.000000899 16 6 0.000000594 -0.000001604 -0.000000652 17 6 0.000000243 -0.000002649 -0.000001153 18 6 0.000000512 -0.000001514 -0.000000855 19 6 0.000001277 0.000000676 0.000000136 20 6 0.000000621 -0.000000919 -0.000000604 21 6 0.000000187 -0.000001451 -0.000000717 22 6 0.000000235 -0.000000816 -0.000000426 23 6 0.000000949 0.000000208 -0.000000252 24 6 0.000001384 0.000000725 -0.000000207 25 6 0.000001134 0.000000218 -0.000000270 26 6 -0.000000033 0.000000379 0.000000185 27 6 0.000000529 0.000001475 0.000000463 28 6 0.000000535 0.000001877 0.000000588 29 6 0.000000093 0.000001183 0.000000478 30 6 -0.000000431 0.000000103 0.000000176 31 6 -0.000000529 -0.000000232 -0.000000014 32 1 -0.000002814 0.000002939 0.000002014 33 1 -0.000002600 0.000000828 0.000001065 34 1 0.000000461 0.000000549 0.000000115 35 1 0.000000121 -0.000001721 -0.000000771 36 1 -0.000000008 -0.000003291 -0.000001383 37 1 -0.000000261 -0.000002297 -0.000000857 38 1 0.000000051 -0.000001300 -0.000000518 39 1 0.000001852 0.000001552 0.000000137 40 1 0.000001542 0.000000545 -0.000000160 41 1 0.000000875 0.000002030 0.000000600 42 1 0.000000127 0.000001517 0.000000598 43 1 -0.000000800 -0.000000460 0.000000044 44 1 -0.000001881 -0.000000900 0.000000148 45 1 -0.000001481 -0.000000591 0.000000175 46 1 0.000002287 -0.000000200 -0.000000712 47 1 0.000002298 -0.000001634 -0.000001324 48 1 0.000001953 -0.000000613 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000029 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -8.64D-12 DEPred=-1.18D-11 R= 7.32D-01 Trust test= 7.32D-01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-8.32719323D-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= 2.21481061D-03 Skip linear search -- no minimum in search direction. 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 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 -0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 -0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 -0.00000 0.00000 -0.00000 -0.00000 1.86869 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 -0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 0.00000 0.00000 0.00000 0.00000 1.79080 A7 1.78716 -0.00000 0.00000 -0.00000 -0.00000 1.78716 A8 1.95440 -0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 0.00000 0.00000 -0.00000 -0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 -0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 -0.00000 -0.00000 1.91957 A25 1.90670 0.00000 0.00000 0.00000 0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 0.00000 0.00000 0.00000 0.00000 1.93810 A28 1.92737 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 -0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 -0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 -0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11065 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 -0.00000 0.00000 -0.00000 -0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 -0.00000 -0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 -0.00000 0.00000 -0.00000 -0.00000 3.14197 D1 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D2 3.12096 0.00000 0.00000 0.00000 0.00000 3.12096 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 -0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23657 -0.00000 0.00000 0.00000 0.00000 1.23657 D6 -0.88327 0.00000 0.00000 0.00000 0.00000 -0.88326 D7 -2.98144 0.00000 0.00000 0.00000 0.00000 -2.98143 D8 0.00623 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D9 3.08469 -0.00000 0.00000 -0.00000 -0.00000 3.08469 D10 -0.00747 0.00000 0.00000 0.00000 0.00000 -0.00747 D11 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-0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.193086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947401 6.664822 2 9 0 -2.011684 10.803048 2.889757 3 9 0 2.350269 9.529789 -0.057527 4 8 0 1.107040 8.410698 4.442015 5 7 0 1.134207 11.170564 5.057571 6 7 0 2.182578 10.901267 5.861200 7 7 0 2.702028 12.555250 4.412907 8 7 0 -0.483029 7.355935 6.490640 9 7 0 3.712635 4.225092 12.039492 10 6 0 3.095501 11.755745 5.439672 11 6 0 1.462519 12.152728 4.199075 12 6 0 -0.086757 10.392900 5.137863 13 6 0 -0.045006 9.172792 4.182604 14 6 0 -1.330216 8.307874 4.366042 15 6 0 -1.303474 7.079283 3.446903 16 6 0 -1.463204 7.860772 5.798677 17 6 0 -2.194695 7.255928 8.035763 18 6 0 -0.875983 7.013161 7.769643 19 6 0 2.938061 4.698386 11.320594 20 6 0 0.107490 6.424503 8.696825 21 6 0 -0.142950 6.372189 10.074309 22 6 0 0.779635 5.804014 10.938440 23 6 0 1.975767 5.285858 10.427733 24 6 0 2.242377 5.340235 9.055389 25 6 0 1.310162 5.907499 8.199306 26 6 0 0.060982 9.664508 2.744027 27 6 0 1.175200 9.353322 1.965701 28 6 0 1.265693 9.842707 0.671718 29 6 0 0.286426 10.641196 0.103396 30 6 0 -0.830068 10.957692 0.870891 31 6 0 -0.920390 10.467508 2.162833 32 1 0 4.075847 11.808472 5.891480 33 1 0 0.775054 12.536839 3.457775 34 1 0 0.974047 7.975502 5.303724 35 1 0 -2.195505 8.928119 4.118687 36 1 0 -2.751210 7.051412 8.938314 37 1 0 -1.057014 6.792833 10.479339 38 1 0 0.584462 5.766645 12.004084 39 1 0 3.171352 4.937415 8.667961 40 1 0 1.505784 5.947116 7.134036 41 1 0 1.965575 8.736575 2.373479 42 1 0 0.399762 11.002879 -0.911425 43 1 0 -1.629394 11.578473 0.483744 44 1 0 -0.934987 11.038163 4.903593 45 1 0 -0.171386 10.052850 6.171522 46 1 0 -0.415504 6.478918 3.655511 47 1 0 -2.191303 6.465041 3.611126 48 1 0 -1.283010 7.385911 2.398728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828138 0.000000 3 F 8.713508 5.416115 0.000000 4 O 4.660590 4.226025 4.800402 0.000000 5 N 5.455228 3.838114 5.507738 2.827810 0.000000 6 N 5.987367 5.141104 6.077861 3.061666 1.348118 7 N 7.641756 5.254453 5.409430 4.440962 2.188837 8 N 2.555513 5.213994 7.458666 2.799591 4.384123 9 N 9.343840 12.639422 13.279070 9.057046 10.180132 10 C 7.260197 5.787317 5.977411 4.017292 2.082093 11 C 6.584095 3.950448 5.078047 3.766719 1.345158 12 C 4.072481 2.987900 5.803114 2.416295 1.449815 13 C 4.022180 2.863042 4.882981 1.405451 2.479356 14 C 2.842615 2.978206 5.882772 2.440607 3.840129 15 C 3.723279 3.831240 5.624575 2.928053 5.027438 16 C 1.734138 4.173683 7.184936 2.957888 4.272061 17 C 1.716966 6.252753 9.556593 5.014975 5.939326 18 C 2.539539 6.282224 8.832140 4.118081 5.355389 19 C 8.188733 11.525879 12.375362 8.027998 9.185229 20 C 3.984525 7.575262 9.555707 4.800779 6.068230 21 C 4.696683 8.645373 10.901407 6.118883 7.058555 22 C 6.071702 9.877403 11.715783 7.007534 7.969329 23 C 6.755380 10.156782 11.317768 6.807946 8.011031 24 C 6.293532 9.271159 10.030416 5.656851 7.155651 25 C 4.977563 7.949363 9.076238 4.519348 6.131992 26 C 5.240785 2.369274 3.620454 2.355725 2.961842 27 C 6.417431 3.621024 2.346354 2.650531 3.586602 28 C 7.575730 4.072242 1.343883 4.036206 4.584343 29 C 7.801788 3.615427 2.349590 4.946933 5.053990 30 C 6.868848 2.344345 3.607688 4.795049 4.629469 31 C 5.548989 1.353488 4.062822 3.679078 3.618724 32 H 8.065477 6.861432 6.600053 4.739159 3.123391 33 H 6.732123 3.330853 4.886819 4.254878 2.134255 34 H 4.165821 4.768316 5.749156 0.974487 3.208530 35 H 2.834383 2.249315 6.202163 3.358433 4.122748 36 H 2.452842 7.155886 10.634500 6.078689 6.864696 37 H 4.417751 8.636838 11.407280 6.614371 7.304899 38 H 6.771131 10.732021 12.757812 8.028013 8.818084 39 H 7.120632 9.729191 9.894352 5.846682 7.485788 40 H 4.918509 7.346194 8.078817 3.670860 5.633311 41 H 6.582530 4.511701 2.585917 2.263210 3.717503 42 H 8.834247 4.505995 2.589134 5.989905 6.016348 43 H 7.291710 2.556625 4.508636 5.761144 5.359457 44 H 4.094845 2.295667 6.138469 3.359539 2.079136 45 H 3.531234 3.836597 6.740429 2.705962 2.048108 46 H 4.207417 4.672502 5.544724 2.582345 5.136042 47 H 3.481096 4.401243 6.593752 3.918549 5.940806 48 H 4.619236 3.528301 4.881611 3.307197 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480071 6.441618 0.000000 9 N 9.224082 11.339209 7.628600 0.000000 10 C 1.319563 1.359513 5.767906 10.032408 0.000000 11 C 2.201658 1.320655 5.660888 11.374646 2.088853 12 C 2.435474 3.602588 3.348162 10.005484 3.474939 13 C 3.281378 4.363515 2.969825 10.016501 4.256131 14 C 4.615291 5.856739 2.477464 10.048945 5.712046 15 C 5.708674 6.852987 3.164491 10.350862 6.722456 16 C 4.747657 6.427102 1.301697 8.885677 6.006787 17 C 6.097355 8.073772 2.308074 7.753217 7.414460 18 C 5.302294 7.401661 1.381215 6.860055 6.610110 19 C 8.297679 10.464328 6.488057 1.157923 9.187837 20 C 5.691061 7.916416 2.466482 5.385898 6.925272 21 C 6.608398 8.853001 3.731769 4.830891 7.807055 22 C 7.329980 9.584225 4.877059 3.508247 8.427502 23 C 7.240774 9.463067 5.082480 2.596094 8.245847 24 C 6.413385 8.591878 4.250744 3.508571 7.413502 25 C 5.582614 7.776034 2.869328 4.832121 6.708577 26 C 3.968313 4.256369 4.434249 11.372224 4.565970 27 C 4.311131 4.309567 5.216737 11.585274 4.639792 28 C 5.375123 4.839157 6.565204 12.914000 5.453558 29 C 6.067564 5.298172 7.223703 13.977686 6.132615 30 C 5.829442 5.251073 6.683911 13.809478 6.076244 31 C 4.847109 4.747990 5.348185 12.569052 5.340843 32 H 2.099620 2.152030 6.400580 9.769219 1.080735 33 H 3.229964 2.150778 6.133744 12.302861 3.150000 34 H 3.214254 4.975295 1.978814 8.181443 4.336967 35 H 5.108550 6.101515 3.321219 10.943662 6.142900 36 H 6.973685 8.972700 3.350893 7.706276 8.279811 37 H 6.978639 9.172647 4.068939 5.637102 8.201959 38 H 8.164150 10.401693 5.836390 3.487565 9.233967 39 H 6.665067 8.738258 4.893309 3.488211 7.544350 40 H 5.159630 7.245895 2.520736 5.647925 6.256057 41 H 4.110618 4.391345 4.985262 10.809140 4.449007 42 H 7.004085 6.004898 8.298800 14.987988 6.940479 43 H 6.626218 5.929050 7.431472 14.701864 6.849620 44 H 3.264194 3.971172 4.035070 10.905934 4.128819 45 H 2.521361 4.196575 2.733552 9.136818 3.756063 46 H 5.583213 6.871279 2.968447 9.613137 6.584474 47 H 6.623728 7.853546 3.464605 10.531439 7.699703 48 H 6.029655 6.830777 4.169485 11.308916 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339599 1.550137 0.000000 14 C 4.755013 2.547397 1.559967 0.000000 15 C 5.827206 3.914052 2.551035 1.534591 0.000000 16 C 5.435023 2.956848 2.518803 1.506661 2.483361 17 C 7.216234 4.762543 4.810650 3.914175 4.677939 18 C 6.680770 4.355660 4.268650 3.669755 4.344329 19 C 10.414436 8.933262 8.936996 8.922577 9.254961 20 C 7.407997 5.334053 5.287205 4.936575 5.475513 21 C 8.397056 6.366928 6.524198 6.143353 6.765302 22 C 9.283940 7.446825 7.594077 7.342833 7.879643 23 C 9.285123 7.636662 7.628460 7.536989 7.918446 24 C 8.402502 6.804506 6.607923 6.600021 6.859480 25 C 7.418083 5.607374 5.350936 5.237109 5.548829 26 C 3.205107 2.506558 1.523983 2.531170 3.006520 27 C 3.592657 3.568735 2.536958 3.623770 3.675464 28 C 4.221040 4.698753 3.806972 4.768908 4.683885 29 C 4.521339 5.054382 4.348103 5.121335 5.137514 30 C 4.214365 4.367900 3.843128 4.414495 4.679958 31 C 3.558722 3.090520 2.553833 3.112251 3.643578 32 H 3.132448 4.460835 5.181553 6.618660 7.568242 33 H 1.081515 2.856902 3.537611 4.810536 5.839976 34 H 4.348341 2.645114 1.931031 2.509850 3.072148 35 H 4.877060 2.762449 2.165317 1.092984 2.159909 36 H 8.138755 5.719115 5.868608 4.950110 5.679112 37 H 8.632395 6.514081 6.807146 6.304157 7.042582 38 H 10.122807 8.306489 8.554157 8.274268 8.860737 39 H 8.657470 7.269056 6.957140 7.080298 7.202160 40 H 6.864802 5.126977 4.639061 4.612794 4.771654 41 H 3.905889 3.820641 2.739645 3.875091 3.819102 42 H 5.344980 6.099399 5.431038 6.173130 6.106606 43 H 4.867585 5.044417 4.688193 5.085132 5.397152 44 H 2.736172 1.091211 2.188950 2.810631 4.234438 45 H 3.312052 1.091443 2.178593 2.765427 4.188947 46 H 6.001213 4.198178 2.769847 2.164863 1.091992 47 H 6.785712 4.710426 3.502155 2.169655 1.092017 48 H 5.788068 4.239796 2.812083 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224405 1.367025 0.000000 19 C 7.737143 6.608807 5.702137 0.000000 20 C 3.595721 2.535415 1.474247 4.227975 0.000000 21 C 4.715929 3.024289 2.501933 3.721219 1.401042 22 C 5.973085 4.402298 3.774173 2.455048 2.421078 23 C 6.315446 5.195715 4.263977 1.438170 2.789805 24 C 5.539911 4.939345 3.765102 2.455015 2.421146 25 C 4.155701 3.758860 2.487233 3.722156 1.400442 26 C 3.861022 6.236329 5.758850 10.319760 6.777581 27 C 4.886776 7.252648 6.585548 10.596703 7.417952 28 C 6.136827 8.537848 7.935592 11.944011 8.799312 29 C 6.574815 8.974321 8.560676 12.968180 9.573899 30 C 5.854472 8.179281 7.946962 12.750451 9.092528 31 C 4.506560 6.813912 6.585651 11.490648 7.752127 32 H 6.802502 8.040106 7.144446 9.017936 7.252926 33 H 5.688165 7.593774 7.199246 11.311228 8.077991 34 H 2.489645 4.245321 3.229468 7.127382 3.830099 35 H 2.120816 4.259073 4.328704 9.803653 5.703616 36 H 3.488745 1.079877 2.209917 6.601500 2.936580 37 H 4.818100 2.734930 2.724660 4.588577 2.160808 38 H 6.861878 5.068456 4.649429 2.673531 3.405619 39 H 6.185298 5.879595 4.636444 2.673578 3.405806 40 H 3.776262 4.027362 2.685751 4.597609 2.150682 41 H 4.924991 7.180642 6.337443 9.864257 6.984473 42 H 7.639957 10.041066 9.638792 13.993280 10.647320 43 H 6.488253 8.719917 8.630992 13.624778 9.850628 44 H 3.343053 5.069779 4.941494 9.816883 6.063104 45 H 2.571577 3.923256 3.505731 8.053066 4.429427 46 H 2.756874 4.791229 4.174151 8.553958 5.068662 47 H 2.695101 4.494766 4.395880 9.426947 5.581257 48 H 3.437675 5.711762 5.399197 10.229365 6.521029 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791579 2.429112 1.399058 0.000000 25 C 2.417252 2.791956 2.407354 1.386972 0.000000 26 C 8.038283 9.086709 9.048663 7.955572 6.740596 27 C 8.739233 9.657334 9.422905 8.216289 7.123885 28 C 10.121140 11.043227 10.791149 9.566196 8.494258 29 C 10.854856 11.876016 11.752678 10.586034 9.433965 30 C 10.305429 11.423969 11.461921 10.391427 9.153726 31 C 8.942455 10.082139 10.175745 9.154199 7.887208 32 H 8.052793 8.508251 8.217811 7.430345 6.913506 33 H 9.089784 10.064358 10.129104 9.234579 8.168024 34 H 5.155268 6.041786 5.873082 4.756920 3.574075 35 H 6.798176 8.069728 8.394619 7.545776 6.169708 36 H 2.924868 4.245394 5.261166 5.279938 4.283621 37 H 1.084667 2.135840 3.386945 3.876036 3.403805 38 H 2.149381 1.084014 2.156796 3.409591 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145337 1.083807 41 H 8.327003 9.130439 8.762337 7.500645 6.509493 42 H 11.934160 12.945725 12.796274 11.610261 10.478414 43 H 11.013349 12.183943 12.307604 11.286245 10.016528 44 H 7.009633 8.170412 8.489854 7.733011 6.498164 45 H 5.364682 6.456047 6.741647 6.029236 4.846733 46 H 6.425469 7.411134 7.280423 6.125326 4.893927 47 H 6.780642 7.934290 8.075956 7.110746 5.798492 48 H 7.825721 8.926566 8.915984 7.805401 6.523568 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533731 5.463813 6.245567 7.015993 7.070936 33 H 3.044605 3.538529 3.906557 3.883822 3.429590 34 H 3.199762 3.616800 5.002697 5.884059 5.638997 35 H 2.742935 4.022164 4.969704 5.021671 4.065927 36 H 7.287379 8.326633 9.605386 10.008474 9.166958 37 H 8.326553 9.166292 10.530248 11.147867 10.474723 38 H 10.060617 10.676252 12.062374 12.863765 12.365106 39 H 8.192240 8.270740 9.572529 10.686800 10.632469 40 H 5.931158 6.198646 7.549492 8.541143 8.353985 41 H 2.150776 1.082290 2.146940 3.405936 3.873855 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688339 6.113747 5.417499 46 H 3.347510 3.694319 4.800471 5.516773 5.290122 47 H 4.007647 4.731060 5.656816 5.990291 5.435601 48 H 2.667874 3.178210 3.938820 4.281187 3.911146 31 32 33 34 35 31 C 0.000000 32 H 6.376784 0.000000 33 H 2.972126 4.165174 0.000000 34 H 4.434431 4.965710 4.924725 0.000000 35 H 2.796606 7.125243 4.720582 3.515374 0.000000 36 H 7.805687 8.861237 8.518260 5.285994 5.201888 37 H 9.093194 8.517708 9.254861 5.684269 6.805403 38 H 11.009673 9.276711 10.904644 7.065809 8.938826 39 H 9.467891 7.465814 9.520479 5.037481 8.088558 40 H 7.143748 6.519561 7.581116 2.783369 5.628344 41 H 3.371838 5.125049 4.127353 3.185701 4.516307 42 H 3.388287 7.774451 4.645835 6.937066 6.028438 43 H 2.134542 7.864241 3.942676 6.556791 4.534057 44 H 2.799575 5.165051 2.694561 3.631034 2.580169 45 H 4.099090 4.604304 3.798734 2.525958 3.094546 46 H 4.288572 7.319559 6.176969 2.624352 3.062927 47 H 4.442130 8.545726 6.759402 3.894332 2.514833 48 H 3.111814 7.776613 5.647059 3.725711 2.483810 36 37 38 39 40 36 H 0.000000 37 H 2.304761 0.000000 38 H 4.709170 2.464214 0.000000 39 H 6.294348 4.960115 4.302248 0.000000 40 H 4.753618 4.298165 4.959714 2.479221 0.000000 41 H 8.257414 8.866744 10.172340 7.450370 5.536732 42 H 11.070685 12.230952 13.937813 11.672026 9.566268 43 H 9.655698 11.096932 13.091858 11.581547 9.261097 44 H 5.955823 7.009042 8.972993 8.261454 6.070503 45 H 4.829001 5.474425 7.277474 6.601043 4.538324 46 H 5.804419 6.861101 8.438361 6.353458 4.009277 47 H 5.388530 6.968960 8.867602 7.527502 5.132991 48 H 6.710714 8.105497 9.918282 8.070920 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966341 4.506573 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522806 6.479798 6.126916 4.755448 4.377545 47 H 4.896046 6.910793 6.020253 4.915511 4.848511 48 H 3.518272 5.183753 4.622199 4.442343 4.752078 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359060 0.0722499 0.0650732 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934174647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2789 2670. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000003000 -0.000001263 2 9 -0.000000964 -0.000001325 -0.000000262 3 9 0.000001034 0.000002893 0.000000902 4 8 0.000000421 0.000000866 0.000000198 5 7 -0.000002073 0.000000882 0.000000941 6 7 -0.000001990 0.000001235 0.000001071 7 7 -0.000002967 0.000002176 0.000001765 8 7 0.000000510 -0.000000769 -0.000000494 9 7 0.000001263 0.000001279 0.000000138 10 6 -0.000002656 0.000002330 0.000001696 11 6 -0.000002447 0.000001139 0.000001112 12 6 -0.000001493 -0.000000252 0.000000349 13 6 -0.000000081 -0.000000018 -0.000000010 14 6 0.000000542 -0.000001064 -0.000000607 15 6 0.000001860 -0.000000865 -0.000000878 16 6 0.000000545 -0.000001595 -0.000000793 17 6 0.000000196 -0.000002738 -0.000001143 18 6 0.000000488 -0.000001528 -0.000000716 19 6 0.000001312 0.000000643 0.000000157 20 6 0.000000636 -0.000000940 -0.000000574 21 6 0.000000190 -0.000001507 -0.000000730 22 6 0.000000190 -0.000000865 -0.000000430 23 6 0.000000911 0.000000242 -0.000000282 24 6 0.000001433 0.000000787 -0.000000210 25 6 0.000001117 0.000000262 -0.000000232 26 6 0.000000002 0.000000408 0.000000209 27 6 0.000000502 0.000001474 0.000000465 28 6 0.000000531 0.000001865 0.000000612 29 6 0.000000100 0.000001180 0.000000469 30 6 -0.000000425 0.000000118 0.000000174 31 6 -0.000000501 -0.000000229 0.000000025 32 1 -0.000002825 0.000002934 0.000002007 33 1 -0.000002594 0.000000804 0.000001079 34 1 0.000000513 0.000000547 0.000000119 35 1 0.000000124 -0.000001732 -0.000000756 36 1 0.000000001 -0.000003321 -0.000001396 37 1 -0.000000287 -0.000002346 -0.000000863 38 1 0.000000043 -0.000001349 -0.000000536 39 1 0.000001875 0.000001605 0.000000156 40 1 0.000001566 0.000000591 -0.000000179 41 1 0.000000862 0.000002024 0.000000590 42 1 0.000000126 0.000001521 0.000000594 43 1 -0.000000799 -0.000000444 0.000000041 44 1 -0.000001845 -0.000000905 0.000000154 45 1 -0.000001465 -0.000000574 0.000000176 46 1 0.000002266 -0.000000196 -0.000000724 47 1 0.000002286 -0.000001638 -0.000001323 48 1 0.000001950 -0.000000606 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000096 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -1.36D-12 DEPred=-1.19D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.39578737D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 -0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86869 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000564 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.153436D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963094 7.947272 6.664777 2 9 0 -2.011656 10.803108 2.889805 3 9 0 2.350218 9.529758 -0.057557 4 8 0 1.107019 8.410643 4.441985 5 7 0 1.134267 11.170506 5.057574 6 7 0 2.182652 10.901163 5.861168 7 7 0 2.702103 12.555172 4.412905 8 7 0 -0.483041 7.355957 6.490644 9 7 0 3.712682 4.225275 12.039547 10 6 0 3.095584 11.755632 5.439640 11 6 0 1.462580 12.152682 4.199093 12 6 0 -0.086714 10.392869 5.137878 13 6 0 -0.045010 9.172773 4.182601 14 6 0 -1.330241 8.307889 4.366042 15 6 0 -1.303551 7.079316 3.446876 16 6 0 -1.463225 7.860757 5.798669 17 6 0 -2.194741 7.255804 8.035717 18 6 0 -0.876007 7.013124 7.769627 19 6 0 2.938096 4.698528 11.320635 20 6 0 0.107479 6.424507 8.696822 21 6 0 -0.143019 6.372097 10.074292 22 6 0 0.779580 5.803967 10.938436 23 6 0 1.975786 5.285953 10.427759 24 6 0 2.242453 5.340424 9.055430 25 6 0 1.310223 5.907643 8.199333 26 6 0 0.060974 9.664507 2.744030 27 6 0 1.175172 9.353299 1.965685 28 6 0 1.265662 9.842699 0.671708 29 6 0 0.286411 10.641227 0.103410 30 6 0 -0.830062 10.957746 0.870925 31 6 0 -0.920382 10.467546 2.162861 32 1 0 4.075942 11.808325 5.891425 33 1 0 0.775105 12.536827 3.457820 34 1 0 0.974034 7.975465 5.303704 35 1 0 -2.195516 8.928165 4.118713 36 1 0 -2.751270 7.051235 8.938248 37 1 0 -1.057143 6.792629 10.479302 38 1 0 0.584361 5.766525 12.004069 39 1 0 3.171485 4.937714 8.668024 40 1 0 1.505892 5.947332 7.134075 41 1 0 1.965533 8.736522 2.373442 42 1 0 0.399745 11.002921 -0.911407 43 1 0 -1.629374 11.578557 0.483797 44 1 0 -0.934933 11.038156 4.903631 45 1 0 -0.171333 10.052806 6.171534 46 1 0 -0.415592 6.478923 3.655454 47 1 0 -2.191393 6.465095 3.611104 48 1 0 -1.283101 7.385966 2.398708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828192 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660615 4.226024 4.800400 0.000000 5 N 5.455337 3.838103 5.507736 2.827815 0.000000 6 N 5.987485 5.141093 6.077840 3.061660 1.348118 7 N 7.641867 5.254435 5.409434 4.440975 2.188837 8 N 2.555512 5.213976 7.458666 2.799581 4.384080 9 N 9.343843 12.639371 13.279073 9.057026 10.180000 10 C 7.260313 5.787302 5.977396 4.017295 2.082093 11 C 6.584199 3.950431 5.078061 3.766734 1.345158 12 C 4.072582 2.987897 5.803115 2.416296 1.449815 13 C 4.022222 2.863042 4.882980 1.405451 2.479356 14 C 2.842611 2.978207 5.882769 2.440606 3.840129 15 C 3.723213 3.831235 5.624566 2.928057 5.027438 16 C 1.734139 4.173690 7.184935 2.957890 4.272075 17 C 1.716966 6.252782 9.556600 5.014995 5.939404 18 C 2.539540 6.282224 8.832145 4.118088 5.355395 19 C 8.188736 11.525833 12.375364 8.027980 9.185109 20 C 3.984525 7.575244 9.555711 4.800776 6.068189 21 C 4.696679 8.645375 10.901441 6.118917 7.058587 22 C 6.071699 9.877392 11.715814 7.007557 7.969321 23 C 6.755383 10.156743 11.317770 6.807931 8.010930 24 C 6.293537 9.271099 10.030387 5.656795 7.155472 25 C 4.977569 7.949310 9.076207 4.519288 6.131830 26 C 5.240815 2.369273 3.620454 2.355725 2.961836 27 C 6.417447 3.621024 2.346354 2.650530 3.586600 28 C 7.575744 4.072242 1.343883 4.036205 4.584338 29 C 7.801808 3.615427 2.349590 4.946932 5.053982 30 C 6.868879 2.344345 3.607688 4.795048 4.629458 31 C 5.549027 1.353487 4.062822 3.679077 3.618714 32 H 8.065596 6.861416 6.600028 4.739159 3.123391 33 H 6.732215 3.330835 4.886852 4.254897 2.134255 34 H 4.165848 4.768314 5.749159 0.974487 3.208511 35 H 2.834390 2.249317 6.202164 3.358432 4.122742 36 H 2.452840 7.155923 10.634508 6.078713 6.864795 37 H 4.417743 8.636868 11.407339 6.614436 7.305013 38 H 6.771126 10.732021 12.757860 8.028054 8.818118 39 H 7.120639 9.729111 9.894297 5.846593 7.485539 40 H 4.918521 7.346123 8.078752 3.670742 5.633073 41 H 6.582540 4.511701 2.585916 2.263209 3.717506 42 H 8.834265 4.505995 2.589134 5.989904 6.016340 43 H 7.291745 2.556626 4.508636 5.761144 5.359445 44 H 4.094953 2.295665 6.138474 3.359540 2.079135 45 H 3.531359 3.836598 6.740428 2.705960 2.048109 46 H 4.207355 4.672494 5.544704 2.582347 5.136044 47 H 3.480990 4.401242 6.593744 3.918550 5.940807 48 H 4.619176 3.528290 4.881607 3.307207 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480027 6.441581 0.000000 9 N 9.223927 11.339052 7.628603 0.000000 10 C 1.319563 1.359513 5.767868 10.032241 0.000000 11 C 2.201658 1.320655 5.660850 11.374510 2.088853 12 C 2.435475 3.602588 3.348116 10.005381 3.474940 13 C 3.281371 4.363518 2.969807 10.016465 4.256129 14 C 4.615289 5.856740 2.477469 10.048954 5.712046 15 C 5.708672 6.852990 3.164536 10.350948 6.722457 16 C 4.747673 6.427116 1.301696 8.885680 6.006804 17 C 6.097448 8.073856 2.308073 7.753219 7.414553 18 C 5.302307 7.401672 1.381215 6.860057 6.610125 19 C 8.297539 10.464190 6.488060 1.157923 9.187688 20 C 5.691021 7.916379 2.466482 5.385900 6.925236 21 C 6.608450 8.853047 3.731773 4.830890 7.807112 22 C 7.329984 9.584227 4.877063 3.508247 8.427511 23 C 7.240658 9.462956 5.082482 2.596094 8.245728 24 C 6.413166 8.591676 4.250743 3.508573 7.413276 25 C 5.582418 7.775860 2.869325 4.832123 6.708382 26 C 3.968298 4.256365 4.434238 11.372197 4.565958 27 C 4.311113 4.309570 5.216732 11.585262 4.639780 28 C 5.375102 4.839156 6.565201 12.913990 5.453541 29 C 6.067542 5.298159 7.223698 13.977665 6.132593 30 C 5.829423 5.251055 6.683902 13.809446 6.076222 31 C 4.847094 4.747976 5.348173 12.569015 5.340826 32 H 2.099620 2.152030 6.400544 9.769033 1.080735 33 H 3.229964 2.150778 6.133707 12.302735 3.150000 34 H 3.214224 4.975285 1.978808 8.181424 4.336948 35 H 5.108544 6.101508 3.321214 10.943655 6.142894 36 H 6.973805 8.972810 3.350893 7.706282 8.279934 37 H 6.978788 9.172786 4.068947 5.637100 8.202117 38 H 8.164207 10.401747 5.836395 3.487564 9.234034 39 H 6.664755 8.737964 4.893306 3.488213 7.544019 40 H 5.159335 7.245635 2.520731 5.647925 6.255764 41 H 4.110602 4.391359 4.985260 10.809138 4.449001 42 H 7.004062 6.004884 8.298796 14.987970 6.940456 43 H 6.626200 5.929027 7.431462 14.701825 6.849596 44 H 3.264197 3.971168 4.035022 10.905822 4.128818 45 H 2.521365 4.196575 2.733493 9.136698 3.756066 46 H 5.583212 6.871284 2.968508 9.613251 6.584477 47 H 6.623727 7.853549 3.464657 10.531549 7.699705 48 H 6.029651 6.830778 4.169524 11.309005 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827208 3.914053 2.551035 1.534591 0.000000 16 C 5.435035 2.956859 2.518808 1.506662 2.483359 17 C 7.216308 4.762606 4.810677 3.914174 4.677909 18 C 6.680776 4.355658 4.268652 3.669760 4.344347 19 C 10.414314 8.933167 8.936963 8.922586 9.255042 20 C 7.407959 5.334012 5.287193 4.936580 5.475556 21 C 8.397088 6.366943 6.524217 6.143363 6.765326 22 C 9.283934 7.446809 7.594084 7.342842 7.879684 23 C 9.285022 7.636579 7.628432 7.536997 7.918518 24 C 8.402326 6.804369 6.607862 6.600027 6.859575 25 C 7.417928 5.607244 5.350875 5.237113 5.548917 26 C 3.205109 2.506558 1.523982 2.531169 3.006515 27 C 3.592668 3.568736 2.536957 3.623767 3.675458 28 C 4.221048 4.698754 3.806972 4.768905 4.683877 29 C 4.521337 5.054382 4.348103 5.121334 5.137505 30 C 4.214354 4.367899 3.843128 4.414494 4.679950 31 C 3.558712 3.090518 2.553833 3.112251 3.643572 32 H 3.132447 4.460836 5.181549 6.618659 7.568242 33 H 1.081515 2.856901 3.537620 4.810537 5.839979 34 H 4.348332 2.645095 1.931028 2.509860 3.072179 35 H 4.877052 2.762444 2.165315 1.092984 2.159909 36 H 8.138851 5.719194 5.868641 4.950108 5.679070 37 H 8.632509 6.514159 6.807198 6.304169 7.042579 38 H 10.122842 8.306502 8.554180 8.274279 8.860766 39 H 8.657221 7.268872 6.957052 7.080301 7.202276 40 H 6.864574 5.126792 4.638961 4.612796 4.771770 41 H 3.905908 3.820643 2.739645 3.875088 3.819097 42 H 5.344977 6.099398 5.431038 6.173129 6.106597 43 H 4.867569 5.044415 4.688193 5.085133 5.397144 44 H 2.736167 1.091211 2.188950 2.810628 4.234434 45 H 3.312051 1.091443 2.178593 2.765430 4.188952 46 H 6.001218 4.198180 2.769845 2.164863 1.091992 47 H 6.785713 4.710427 3.502155 2.169656 1.092018 48 H 5.788069 4.239795 2.812086 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595722 2.535416 1.474247 4.227977 0.000000 21 C 4.715931 3.024283 2.501933 3.721219 1.401042 22 C 5.973087 4.402294 3.774173 2.455048 2.421079 23 C 6.315448 5.195717 4.263978 1.438171 2.789806 24 C 5.539912 4.939351 3.765104 2.455016 2.421146 25 C 4.155702 3.758867 2.487234 3.722157 1.400441 26 C 3.861025 6.236349 5.758853 10.319735 6.777573 27 C 4.886776 7.252661 6.585552 10.596692 7.417951 28 C 6.136827 8.537860 7.935597 11.944002 8.799312 29 C 6.574816 8.974336 8.560679 12.968162 9.573895 30 C 5.854476 8.179301 7.946964 12.750422 9.092519 31 C 4.506564 6.813935 6.585653 11.490615 7.752116 32 H 6.802519 8.040205 7.144466 9.017773 7.252892 33 H 5.688174 7.593835 7.199246 11.311115 8.077953 34 H 2.489654 4.245343 3.229477 7.127363 3.830096 35 H 2.120816 4.259074 4.328702 9.803646 5.703610 36 H 3.488745 1.079877 2.209919 6.601506 2.936583 37 H 4.818105 2.734917 2.724659 4.588576 2.160809 38 H 6.861881 5.068449 4.649428 2.673531 3.405619 39 H 6.185298 5.879603 4.636446 2.673580 3.405806 40 H 3.776263 4.027375 2.685756 4.597609 2.150683 41 H 4.924989 7.180652 6.337449 9.864255 6.984476 42 H 7.639958 10.041079 9.638795 13.993265 10.647317 43 H 6.488259 8.719938 8.630994 13.624743 9.850617 44 H 3.343060 5.069839 4.941486 9.816780 6.063058 45 H 2.571593 3.923337 3.505728 8.052954 4.429375 46 H 2.756876 4.791202 4.174179 8.554065 5.068724 47 H 2.695096 4.494712 4.395895 9.427050 5.581307 48 H 3.437674 5.711734 5.399214 10.229448 6.521070 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038303 9.086719 9.048643 7.955521 6.740548 27 C 8.739262 9.657356 9.422897 8.216249 7.123844 28 C 10.121169 11.043249 10.791142 9.566159 8.494221 29 C 10.854878 11.876030 11.752664 10.585994 9.433927 30 C 10.305443 11.423973 11.461897 10.391380 9.153683 31 C 8.942468 10.082140 10.175717 9.154147 7.887160 32 H 8.052862 8.508269 8.217683 7.430098 6.913298 33 H 9.089805 10.064345 10.129011 9.234423 8.167887 34 H 5.155298 6.041806 5.873067 4.756866 3.574014 35 H 6.798172 8.069723 8.394613 7.545769 6.169701 36 H 2.924859 4.245390 5.261172 5.279951 4.283634 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327040 9.130470 8.762337 7.500608 6.509454 42 H 11.934182 12.945740 12.796262 11.610224 10.478378 43 H 11.013359 12.183941 12.307576 11.286197 10.016486 44 H 7.009634 8.170383 8.489765 7.732876 6.498041 45 H 5.364694 6.456022 6.741547 6.029076 4.846581 46 H 6.425511 7.411197 7.280521 6.125450 4.894041 47 H 6.780655 7.934328 8.076047 7.110876 5.798612 48 H 7.825746 8.926608 8.916056 7.805493 6.523651 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533716 5.463795 6.245543 7.015965 7.070910 33 H 3.044618 3.538556 3.906583 3.883836 3.429590 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287403 8.326649 9.605400 10.008492 9.166982 37 H 8.326602 9.166348 10.530302 11.147914 10.474763 38 H 10.060643 10.676290 12.062412 12.863793 12.365123 39 H 8.192164 8.270671 9.572466 10.686735 10.632399 40 H 5.931077 6.198568 7.549423 8.541079 8.353919 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410208 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917409 4.969040 4.034871 45 H 3.457243 4.471192 5.688338 6.113746 5.417499 46 H 3.347500 3.694304 4.800453 5.516756 5.290107 47 H 4.007645 4.731055 5.656809 5.990285 5.435597 48 H 2.667871 3.178209 3.938815 4.281178 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376764 0.000000 33 H 2.972123 4.165173 0.000000 34 H 4.434430 4.965689 4.924722 0.000000 35 H 2.796608 7.125237 4.720573 3.515378 0.000000 36 H 7.805715 8.861369 8.518341 5.286019 5.201889 37 H 9.093234 8.517886 9.254953 5.684328 6.805402 38 H 11.009688 9.276794 10.904667 7.065844 8.938821 39 H 9.467817 7.465443 9.520262 5.037397 8.088549 40 H 7.143676 6.519246 7.580920 2.783245 5.628338 41 H 3.371838 5.125037 4.127386 3.185705 4.516307 42 H 3.388287 7.774421 4.645849 6.937068 6.028441 43 H 2.134543 7.864214 3.942666 6.556791 4.534061 44 H 2.799576 5.165051 2.694553 3.631018 2.580161 45 H 4.099090 4.604308 3.798730 2.525933 3.094545 46 H 4.288561 7.319561 6.176975 2.624391 3.062927 47 H 4.442127 8.545727 6.759404 3.894360 2.514836 48 H 3.111804 7.776610 5.647062 3.725744 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304733 0.000000 38 H 4.709159 2.464211 0.000000 39 H 6.294364 4.960114 4.302248 0.000000 40 H 4.753638 4.298165 4.959714 2.479219 0.000000 41 H 8.257427 8.866806 10.172389 7.450303 5.536648 42 H 11.070701 12.230999 13.937843 11.671965 9.566207 43 H 9.655725 11.096967 13.091868 11.581477 9.261036 44 H 5.955900 7.009104 8.972991 8.261278 6.070337 45 H 4.829100 5.474511 7.277482 6.600837 4.538115 46 H 5.804381 6.861115 8.438412 6.353606 4.009426 47 H 5.388458 6.968927 8.867619 7.527668 5.133158 48 H 6.710674 8.105499 9.918315 8.071034 5.680832 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484650 5.966345 4.506575 0.000000 45 H 4.552395 7.169163 6.066642 1.778083 0.000000 46 H 3.522792 6.479780 6.126903 4.755446 4.377551 47 H 4.896041 6.910787 6.020250 4.915507 4.848517 48 H 3.518275 5.183743 4.622187 4.442337 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359051 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8942050296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000048 -0.000046 0.000048 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2958 2758. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 -0.000002978 -0.000001279 2 9 -0.000001049 -0.000001312 -0.000000274 3 9 0.000001024 0.000002923 0.000000919 4 8 0.000000538 0.000000687 0.000000414 5 7 -0.000001801 0.000000442 0.000000835 6 7 -0.000002268 0.000001861 0.000001405 7 7 -0.000002814 0.000002235 0.000001742 8 7 0.000000830 -0.000001021 -0.000000475 9 7 0.000001320 0.000001178 0.000000167 10 6 -0.000002529 0.000001930 0.000001524 11 6 -0.000002775 0.000001297 0.000001366 12 6 -0.000001202 -0.000000342 0.000000190 13 6 -0.000000191 0.000000192 0.000000238 14 6 0.000000607 -0.000001162 -0.000000673 15 6 0.000001804 -0.000000876 -0.000000809 16 6 0.000000059 -0.000001495 -0.000000718 17 6 -0.000000001 -0.000002536 -0.000000982 18 6 0.000000403 -0.000001457 -0.000001151 19 6 0.000000844 0.000001011 -0.000000274 20 6 0.000000541 -0.000000937 -0.000000377 21 6 0.000000161 -0.000001340 -0.000000509 22 6 0.000000580 -0.000001030 -0.000000486 23 6 0.000001005 0.000000131 -0.000000053 24 6 0.000001321 0.000000735 -0.000000034 25 6 0.000001495 -0.000000078 -0.000000364 26 6 -0.000000075 0.000000410 0.000000061 27 6 0.000000596 0.000001436 0.000000421 28 6 0.000000541 0.000001861 0.000000589 29 6 -0.000000020 0.000001258 0.000000482 30 6 -0.000000335 0.000000084 0.000000124 31 6 -0.000000470 -0.000000283 -0.000000056 32 1 -0.000002781 0.000002970 0.000002033 33 1 -0.000002604 0.000000905 0.000000985 34 1 0.000000515 0.000000644 -0.000000077 35 1 0.000000088 -0.000001824 -0.000000758 36 1 0.000000145 -0.000003365 -0.000001324 37 1 -0.000000304 -0.000002224 -0.000000875 38 1 0.000000017 -0.000001309 -0.000000559 39 1 0.000001846 0.000001578 0.000000122 40 1 0.000001499 0.000000606 -0.000000210 41 1 0.000000853 0.000002046 0.000000649 42 1 0.000000140 0.000001497 0.000000612 43 1 -0.000000840 -0.000000468 0.000000073 44 1 -0.000001867 -0.000000925 0.000000147 45 1 -0.000001575 -0.000000537 0.000000159 46 1 0.000002270 -0.000000190 -0.000000746 47 1 0.000002331 -0.000001594 -0.000001333 48 1 0.000001991 -0.000000632 -0.000000864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003365 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000079 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 9.55D-12 DEPred=-1.15D-10 R=-8.28D-02 Trust test=-8.28D-02 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.05163983D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66377 0.33623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 -0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 -0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 0.00000 0.00033 D115 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14081 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.985024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963078 7.947315 6.664792 2 9 0 -2.011668 10.803086 2.889786 3 9 0 2.350234 9.529767 -0.057548 4 8 0 1.107024 8.410662 4.441994 5 7 0 1.134247 11.170523 5.057577 6 7 0 2.182622 10.901194 5.861189 7 7 0 2.702086 12.555190 4.412918 8 7 0 -0.483037 7.355951 6.490641 9 7 0 3.712669 4.225216 12.039525 10 6 0 3.095556 11.755662 5.439665 11 6 0 1.462568 12.152695 4.199092 12 6 0 -0.086732 10.392881 5.137871 13 6 0 -0.045011 9.172780 4.182601 14 6 0 -1.330234 8.307884 4.366041 15 6 0 -1.303527 7.079305 3.446884 16 6 0 -1.463219 7.860762 5.798670 17 6 0 -2.194725 7.255849 8.035733 18 6 0 -0.875998 7.013139 7.769631 19 6 0 2.938087 4.698483 11.320619 20 6 0 0.107485 6.424509 8.696822 21 6 0 -0.142995 6.372127 10.074297 22 6 0 0.779599 5.803982 10.938436 23 6 0 1.975782 5.285924 10.427748 24 6 0 2.242431 5.340367 9.055415 25 6 0 1.310205 5.907601 8.199323 26 6 0 0.060975 9.664507 2.744027 27 6 0 1.175180 9.353306 1.965689 28 6 0 1.265671 9.842700 0.671709 29 6 0 0.286415 10.641215 0.103403 30 6 0 -0.830066 10.957726 0.870911 31 6 0 -0.920387 10.467532 2.162849 32 1 0 4.075907 11.808363 5.891463 33 1 0 0.775101 12.536830 3.457806 34 1 0 0.974037 7.975480 5.303711 35 1 0 -2.195514 8.928149 4.118704 36 1 0 -2.751248 7.051298 8.938272 37 1 0 -1.057100 6.792695 10.479314 38 1 0 0.584395 5.766562 12.004072 39 1 0 3.171445 4.937623 8.668001 40 1 0 1.505860 5.947268 7.134061 41 1 0 1.965546 8.736540 2.373454 42 1 0 0.399749 11.002904 -0.911416 43 1 0 -1.629383 11.578526 0.483776 44 1 0 -0.934950 11.038162 4.903611 45 1 0 -0.171360 10.052823 6.171527 46 1 0 -0.415565 6.478921 3.655472 47 1 0 -2.191365 6.465077 3.611111 48 1 0 -1.283072 7.385947 2.398714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828176 0.000000 3 F 8.713512 5.416115 0.000000 4 O 4.660606 4.226025 4.800401 0.000000 5 N 5.455299 3.838113 5.507741 2.827811 0.000000 6 N 5.987437 5.141102 6.077858 3.061662 1.348118 7 N 7.641828 5.254453 5.409441 4.440966 2.188837 8 N 2.555512 5.213982 7.458665 2.799583 4.384090 9 N 9.343842 12.639389 13.279069 9.057032 10.180037 10 C 7.260268 5.787316 5.977414 4.017291 2.082093 11 C 6.584165 3.950448 5.078060 3.766726 1.345158 12 C 4.072548 2.987898 5.803115 2.416296 1.449815 13 C 4.022208 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978206 5.882770 2.440607 3.840129 15 C 3.723235 3.831235 5.624569 2.928056 5.027439 16 C 1.734138 4.173689 7.184935 2.957889 4.272068 17 C 1.716966 6.252774 9.556598 5.014987 5.939372 18 C 2.539540 6.282224 8.832142 4.118084 5.355387 19 C 8.188735 11.525849 12.375361 8.027984 9.185142 20 C 3.984525 7.575251 9.555708 4.800775 6.068196 21 C 4.696680 8.645376 10.901430 6.118905 7.058571 22 C 6.071700 9.877398 11.715803 7.007549 7.969319 23 C 6.755382 10.156757 11.317768 6.807935 8.010957 24 C 6.293535 9.271119 10.030394 5.656811 7.155523 25 C 4.977567 7.949327 9.076215 4.519305 6.131874 26 C 5.240806 2.369273 3.620454 2.355725 2.961842 27 C 6.417442 3.621024 2.346354 2.650531 3.586604 28 C 7.575740 4.072242 1.343883 4.036205 4.584345 29 C 7.801803 3.615427 2.349590 4.946933 5.053991 30 C 6.868870 2.344345 3.607688 4.795049 4.629469 31 C 5.549015 1.353487 4.062822 3.679078 3.618724 32 H 8.065547 6.861430 6.600052 4.739156 3.123391 33 H 6.732191 3.330856 4.886839 4.254887 2.134255 34 H 4.165838 4.768314 5.749159 0.974487 3.208512 35 H 2.834388 2.249317 6.202165 3.358433 4.122746 36 H 2.452841 7.155912 10.634505 6.078704 6.864756 37 H 4.417746 8.636862 11.407320 6.614414 7.304972 38 H 6.771127 10.732024 12.757844 8.028040 8.818103 39 H 7.120637 9.729136 9.894311 5.846620 7.485612 40 H 4.918517 7.346145 8.078769 3.670777 5.633141 41 H 6.582537 4.511700 2.585917 2.263209 3.717506 42 H 8.834260 4.505995 2.589134 5.989905 6.016349 43 H 7.291735 2.556625 4.508636 5.761144 5.359457 44 H 4.094923 2.295664 6.138468 3.359540 2.079135 45 H 3.531312 3.836594 6.740431 2.705965 2.048109 46 H 4.207376 4.672496 5.544711 2.582347 5.136043 47 H 3.481026 4.401241 6.593747 3.918551 5.940806 48 H 4.619197 3.528292 4.881608 3.307204 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480033 6.441586 0.000000 9 N 9.223967 11.339087 7.628602 0.000000 10 C 1.319563 1.359513 5.767871 10.032277 0.000000 11 C 2.201658 1.320655 5.660859 11.374545 2.088853 12 C 2.435475 3.602588 3.348132 10.005417 3.474940 13 C 3.281375 4.363517 2.969812 10.016477 4.256131 14 C 4.615288 5.856741 2.477468 10.048951 5.712045 15 C 5.708672 6.852990 3.164521 10.350919 6.722456 16 C 4.747661 6.427109 1.301697 8.885679 6.006792 17 C 6.097405 8.073820 2.308073 7.753218 7.414510 18 C 5.302290 7.401659 1.381215 6.860056 6.610106 19 C 8.297573 10.464219 6.488059 1.157923 9.187719 20 C 5.691021 7.916379 2.466482 5.385899 6.925232 21 C 6.608420 8.853020 3.731772 4.830890 7.807078 22 C 7.329970 9.584214 4.877062 3.508247 8.427492 23 C 7.240683 9.462977 5.082481 2.596094 8.245748 24 C 6.413225 8.591725 4.250744 3.508572 7.413331 25 C 5.582468 7.775901 2.869326 4.832122 6.708428 26 C 3.968310 4.256373 4.434242 11.372205 4.565970 27 C 4.311128 4.309575 5.216733 11.585264 4.639792 28 C 5.375120 4.839166 6.565201 12.913991 5.453559 29 C 6.067561 5.298178 7.223699 13.977671 6.132615 30 C 5.829440 5.251077 6.683905 13.809456 6.076243 31 C 4.847107 4.747993 5.348177 12.569027 5.340842 32 H 2.099620 2.152030 6.400544 9.769070 1.080735 33 H 3.229965 2.150778 6.133719 12.302769 3.150000 34 H 3.214228 4.975280 1.978809 8.181429 4.336946 35 H 5.108545 6.101514 3.321216 10.943657 6.142898 36 H 6.973751 8.972765 3.350893 7.706279 8.279879 37 H 6.978727 9.172731 4.068945 5.637100 8.202051 38 H 8.164177 10.401717 5.836394 3.487564 9.233996 39 H 6.664844 8.738041 4.893307 3.488212 7.544108 40 H 5.159418 7.245703 2.520732 5.647924 6.255841 41 H 4.110614 4.391354 4.985260 10.809136 4.449008 42 H 7.004082 6.004905 8.298797 14.987975 6.940480 43 H 6.626216 5.929052 7.431466 14.701838 6.849618 44 H 3.264196 3.971170 4.035043 10.905864 4.128819 45 H 2.521364 4.196575 2.733513 9.136744 3.756065 46 H 5.583212 6.871282 2.968487 9.613213 6.584475 47 H 6.623726 7.853549 3.464641 10.531513 7.699703 48 H 6.029655 6.830782 4.169512 11.308974 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525585 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435031 2.956856 2.518807 1.506662 2.483360 17 C 7.216280 4.762585 4.810668 3.914175 4.677920 18 C 6.680769 4.355659 4.268651 3.669758 4.344342 19 C 10.414344 8.933200 8.936974 8.922583 9.255015 20 C 7.407965 5.334026 5.287196 4.936578 5.475542 21 C 8.397072 6.366940 6.524212 6.143360 6.765318 22 C 9.283929 7.446816 7.594082 7.342840 7.879671 23 C 9.285046 7.636607 7.628442 7.536994 7.918494 24 C 8.402373 6.804414 6.607882 6.600025 6.859544 25 C 7.417969 5.607286 5.350894 5.237111 5.548889 26 C 3.205114 2.506558 1.523983 2.531169 3.006517 27 C 3.592668 3.568736 2.536958 3.623769 3.675460 28 C 4.221051 4.698754 3.806972 4.768907 4.683880 29 C 4.521347 5.054382 4.348103 5.121335 5.137508 30 C 4.214370 4.367899 3.843128 4.414495 4.679952 31 C 3.558726 3.090519 2.553833 3.112251 3.643573 32 H 3.132448 4.460836 5.181551 6.618658 7.568241 33 H 1.081515 2.856902 3.537618 4.810542 5.839983 34 H 4.348329 2.645101 1.931029 2.509857 3.072171 35 H 4.877060 2.762445 2.165316 1.092984 2.159909 36 H 8.138815 5.719167 5.868629 4.950109 5.679086 37 H 8.632468 6.514136 6.807182 6.304166 7.042580 38 H 10.122825 8.306501 8.554174 8.274276 8.860757 39 H 8.657290 7.268932 6.957080 7.080300 7.202239 40 H 6.864637 5.126851 4.638992 4.612795 4.771733 41 H 3.905900 3.820642 2.739645 3.875089 3.819099 42 H 5.344988 6.099399 5.431038 6.173129 6.106600 43 H 4.867588 5.044416 4.688193 5.085132 5.397146 44 H 2.736169 1.091211 2.188949 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765426 4.188949 46 H 6.001217 4.198180 2.769847 2.164863 1.091992 47 H 6.785716 4.710427 3.502156 2.169655 1.092017 48 H 5.788073 4.239795 2.812085 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024285 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758865 2.487234 3.722157 1.400442 26 C 3.861025 6.236343 5.758852 10.319743 6.777575 27 C 4.886777 7.252656 6.585550 10.596694 7.417950 28 C 6.136827 8.537856 7.935595 11.944003 8.799311 29 C 6.574816 8.974331 8.560678 12.968167 9.573896 30 C 5.854475 8.179295 7.946963 12.750431 9.092522 31 C 4.506563 6.813928 6.585652 11.490626 7.752120 32 H 6.802506 8.040156 7.144443 9.017802 7.252883 33 H 5.688175 7.593816 7.199245 11.311145 8.077962 34 H 2.489651 4.245334 3.229473 7.127368 3.830095 35 H 2.120816 4.259074 4.328702 9.803648 5.703612 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734920 2.724660 4.588576 2.160809 38 H 6.861881 5.068451 4.649429 2.673530 3.405619 39 H 6.185298 5.879601 4.636446 2.673579 3.405806 40 H 3.776262 4.027372 2.685754 4.597608 2.150682 41 H 4.924990 7.180648 6.337446 9.864253 6.984473 42 H 7.639958 10.041075 9.638794 13.993268 10.647317 43 H 6.488257 8.719932 8.630993 13.624755 9.850621 44 H 3.343063 5.069824 4.941494 9.816819 6.063079 45 H 2.571586 3.923306 3.505729 8.052997 4.429394 46 H 2.756875 4.791212 4.174170 8.554029 5.068703 47 H 2.695098 4.494732 4.395891 9.427017 5.581292 48 H 3.437675 5.711744 5.399209 10.229420 6.521057 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038297 9.086716 9.048649 7.955537 6.740562 27 C 8.739253 9.657348 9.422898 8.216260 7.123855 28 C 10.121159 11.043241 10.791143 9.566169 8.494231 29 C 10.854871 11.876026 11.752668 10.586006 9.433937 30 C 10.305440 11.423973 11.461905 10.391394 9.153696 31 C 8.942465 10.082141 10.175727 9.154163 7.887175 32 H 8.052819 8.508241 8.217702 7.430155 6.913344 33 H 9.089797 10.064347 10.129036 9.234466 8.167925 34 H 5.155288 6.041799 5.873071 4.756882 3.574032 35 H 6.798174 8.069726 8.394615 7.545771 6.169703 36 H 2.924860 4.245390 5.261169 5.279947 4.283630 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327027 9.130459 8.762335 7.500617 6.509464 42 H 11.934176 12.945735 12.796265 11.610234 10.478388 43 H 11.013357 12.183943 12.307585 11.286212 10.016499 44 H 7.009641 8.170400 8.489800 7.732923 6.498085 45 H 5.364693 6.456035 6.741585 6.029133 4.846634 46 H 6.425497 7.411176 7.280488 6.125409 4.894004 47 H 6.780651 7.934316 8.076018 7.110835 5.798575 48 H 7.825738 8.926594 8.916032 7.805463 6.523624 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393294 1.384757 32 H 5.533729 5.463811 6.245566 7.015991 7.070934 33 H 3.044618 3.538546 3.906575 3.883838 3.429601 34 H 3.199762 3.616802 5.002699 5.884061 5.638998 35 H 2.742937 4.022165 4.969706 5.021673 4.065930 36 H 7.287395 8.326643 9.605395 10.008487 9.166975 37 H 8.326588 9.166331 10.530285 11.147900 10.474752 38 H 10.060636 10.676278 12.062400 12.863785 12.365119 39 H 8.192187 8.270691 9.572484 10.686754 10.632420 40 H 5.931101 6.198590 7.549442 8.541097 8.353939 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405907 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990336 4.917403 4.969034 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347503 3.694310 4.800459 5.516762 5.290112 47 H 4.007645 4.731057 5.656811 5.990286 5.435597 48 H 2.667872 3.178209 3.938816 4.281181 3.911138 31 32 33 34 35 31 C 0.000000 32 H 6.376782 0.000000 33 H 2.972135 4.165173 0.000000 34 H 4.434431 4.965687 4.924719 0.000000 35 H 2.796608 7.125239 4.720585 3.515377 0.000000 36 H 7.805707 8.861307 8.518315 5.286009 5.201889 37 H 9.093223 8.517809 9.254924 5.684308 6.805404 38 H 11.009685 9.276746 10.904658 7.065832 8.938824 39 H 9.467840 7.465540 9.520323 5.037423 8.088551 40 H 7.143697 6.519328 7.580976 2.783283 5.628340 41 H 3.371838 5.125048 4.127370 3.185704 4.516307 42 H 3.388287 7.774450 4.645850 6.937068 6.028441 43 H 2.134542 7.864239 3.942683 6.556791 4.534060 44 H 2.799573 5.165052 2.694556 3.631024 2.580166 45 H 4.099088 4.604307 3.798732 2.525944 3.094540 46 H 4.288564 7.319558 6.176975 2.624380 3.062927 47 H 4.442127 8.545725 6.759409 3.894352 2.514834 48 H 3.111806 7.776614 5.647066 3.725735 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304740 0.000000 38 H 4.709161 2.464212 0.000000 39 H 6.294359 4.960115 4.302248 0.000000 40 H 4.753633 4.298165 4.959714 2.479220 0.000000 41 H 8.257422 8.866786 10.172372 7.450321 5.536671 42 H 11.070696 12.230985 13.937834 11.671982 9.566224 43 H 9.655717 11.096958 13.091867 11.581498 9.261054 44 H 5.955880 7.009092 8.973000 8.261338 6.070393 45 H 4.829063 5.474486 7.277485 6.600909 4.538185 46 H 5.804395 6.861110 8.438394 6.353558 4.009378 47 H 5.388485 6.968939 8.867614 7.527615 5.133106 48 H 6.710689 8.105499 9.918304 8.070996 5.680797 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966339 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522798 6.479786 6.126906 4.755448 4.377550 47 H 4.896044 6.910788 6.020250 4.915510 4.848513 48 H 3.518275 5.183746 4.622190 4.442339 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359052 0.0722504 0.0650731 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8938535524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000017 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3118 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3116 1526. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000127 -0.000002995 -0.000001236 2 9 -0.000001027 -0.000001308 -0.000000284 3 9 0.000001006 0.000002921 0.000000923 4 8 0.000000365 0.000000961 0.000000192 5 7 -0.000002134 0.000000902 0.000000950 6 7 -0.000002017 0.000001330 0.000001062 7 7 -0.000003114 0.000002292 0.000001778 8 7 0.000000787 -0.000000975 -0.000000453 9 7 0.000001251 0.000001289 0.000000129 10 6 -0.000002604 0.000002157 0.000001719 11 6 -0.000002438 0.000001022 0.000001050 12 6 -0.000001292 -0.000000198 0.000000291 13 6 0.000000008 -0.000000059 -0.000000026 14 6 0.000000555 -0.000001154 -0.000000623 15 6 0.000001876 -0.000000846 -0.000000888 16 6 0.000000190 -0.000001402 -0.000000784 17 6 0.000000164 -0.000002724 -0.000001185 18 6 0.000000457 -0.000001455 -0.000000709 19 6 0.000001352 0.000000621 0.000000166 20 6 0.000000579 -0.000000957 -0.000000476 21 6 0.000000203 -0.000001404 -0.000000794 22 6 0.000000231 -0.000000871 -0.000000462 23 6 0.000000871 0.000000241 -0.000000210 24 6 0.000001422 0.000000778 -0.000000286 25 6 0.000001111 0.000000162 -0.000000258 26 6 0.000000019 0.000000437 0.000000176 27 6 0.000000441 0.000001486 0.000000516 28 6 0.000000608 0.000001812 0.000000601 29 6 0.000000059 0.000001212 0.000000490 30 6 -0.000000474 0.000000105 0.000000200 31 6 -0.000000395 -0.000000279 0.000000011 32 1 -0.000002801 0.000002948 0.000002015 33 1 -0.000002572 0.000000805 0.000001128 34 1 0.000000496 0.000000522 0.000000107 35 1 0.000000112 -0.000001777 -0.000000755 36 1 0.000000054 -0.000003352 -0.000001389 37 1 -0.000000300 -0.000002306 -0.000000868 38 1 0.000000038 -0.000001338 -0.000000523 39 1 0.000001879 0.000001593 0.000000152 40 1 0.000001542 0.000000607 -0.000000213 41 1 0.000000860 0.000002030 0.000000595 42 1 0.000000140 0.000001523 0.000000574 43 1 -0.000000803 -0.000000443 0.000000039 44 1 -0.000001882 -0.000000893 0.000000156 45 1 -0.000001494 -0.000000593 0.000000243 46 1 0.000002279 -0.000000194 -0.000000718 47 1 0.000002299 -0.000001629 -0.000001316 48 1 0.000001966 -0.000000607 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003352 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000064 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.96D-11 DEPred=-2.99D-11 R=-6.55D-01 Trust test=-6.55D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.02696295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 0.00000 0.00000 0.00000 0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 0.00000 0.00000 0.00000 2.92934 R19 2.06209 0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 -0.00000 -0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06544 -0.00000 0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 -0.00000 0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 0.00000 0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 -0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 -0.00000 1.86868 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11150 0.00000 0.00000 0.00000 0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 -0.00000 0.00000 0.00000 0.00000 1.95441 A9 2.00627 -0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15266 0.00000 0.00000 0.00000 0.00000 2.15266 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14316 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 -0.00000 -0.00000 1.90240 A17 1.85966 0.00000 0.00000 0.00000 0.00000 1.85966 A18 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90422 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 -0.00000 0.00000 0.00000 0.00000 1.91254 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 0.00000 0.00000 -0.00000 -0.00000 1.86730 A24 1.91957 0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93810 -0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92737 0.00000 0.00000 0.00000 0.00000 1.92738 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90982 0.00000 0.00000 -0.00000 -0.00000 1.90982 A32 1.88990 -0.00000 0.00000 -0.00000 -0.00000 1.88990 A33 1.91762 -0.00000 0.00000 -0.00000 -0.00000 1.91762 A34 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89908 0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 -0.00000 -0.00000 1.98791 A40 2.13701 -0.00000 0.00000 -0.00000 -0.00000 2.13701 A41 2.15807 0.00000 0.00000 0.00000 0.00000 2.15808 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10947 0.00000 0.00000 -0.00000 -0.00000 2.10947 A44 2.24748 -0.00000 0.00000 0.00000 0.00000 2.24748 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08175 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A53 2.07962 0.00000 0.00000 -0.00000 -0.00000 2.07962 A54 2.08637 -0.00000 0.00000 0.00000 0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A59 2.10163 -0.00000 0.00000 -0.00000 -0.00000 2.10163 A60 2.08663 -0.00000 0.00000 0.00000 0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 0.00000 0.00000 2.08368 A65 2.09475 0.00000 0.00000 -0.00000 -0.00000 2.09475 A66 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A67 2.12955 0.00000 0.00000 0.00000 0.00000 2.12955 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09490 -0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 -0.00000 0.00000 -0.00000 -0.00000 2.10035 A72 2.06798 0.00000 0.00000 0.00000 0.00000 2.06798 A73 2.07377 -0.00000 0.00000 0.00000 0.00000 2.07377 A74 2.14143 -0.00000 0.00000 -0.00000 -0.00000 2.14143 A75 2.06237 0.00000 0.00000 0.00000 0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 0.00000 0.00000 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-0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.556091D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963102 7.947253 6.664770 2 9 0 -2.011653 10.803115 2.889810 3 9 0 2.350211 9.529754 -0.057561 4 8 0 1.107015 8.410636 4.441981 5 7 0 1.134274 11.170498 5.057577 6 7 0 2.182661 10.901147 5.861167 7 7 0 2.702115 12.555158 4.412909 8 7 0 -0.483043 7.355961 6.490643 9 7 0 3.712690 4.225303 12.039553 10 6 0 3.095595 11.755613 5.439640 11 6 0 1.462590 12.152676 4.199098 12 6 0 -0.086710 10.392865 5.137881 13 6 0 -0.045011 9.172771 4.182601 14 6 0 -1.330245 8.307891 4.366042 15 6 0 -1.303561 7.079321 3.446872 16 6 0 -1.463229 7.860755 5.798667 17 6 0 -2.194748 7.255787 8.035710 18 6 0 -0.876010 7.013119 7.769624 19 6 0 2.938102 4.698550 11.320639 20 6 0 0.107478 6.424508 8.696821 21 6 0 -0.143027 6.372088 10.074289 22 6 0 0.779574 5.803964 10.938435 23 6 0 1.975789 5.285967 10.427761 24 6 0 2.242463 5.340449 9.055434 25 6 0 1.310230 5.907661 8.199335 26 6 0 0.060972 9.664508 2.744030 27 6 0 1.175168 9.353296 1.965683 28 6 0 1.265658 9.842698 0.671706 29 6 0 0.286410 10.641231 0.103412 30 6 0 -0.830062 10.957753 0.870929 31 6 0 -0.920381 10.467551 2.162864 32 1 0 4.075954 11.808300 5.891422 33 1 0 0.775115 12.536827 3.457829 34 1 0 0.974031 7.975460 5.303702 35 1 0 -2.195518 8.928171 4.118716 36 1 0 -2.751278 7.051209 8.938238 37 1 0 -1.057158 6.792607 10.479297 38 1 0 0.584350 5.766513 12.004067 39 1 0 3.171502 4.937753 8.668030 40 1 0 1.505905 5.947358 7.134078 41 1 0 1.965527 8.736515 2.373438 42 1 0 0.399743 11.002926 -0.911405 43 1 0 -1.629372 11.578568 0.483804 44 1 0 -0.934926 11.038156 4.903635 45 1 0 -0.171329 10.052800 6.171535 46 1 0 -0.415604 6.478925 3.655447 47 1 0 -2.191404 6.465101 3.611101 48 1 0 -1.283112 7.385973 2.398705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828201 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660619 4.226025 4.800400 0.000000 5 N 5.455352 3.838104 5.507738 2.827815 0.000000 6 N 5.987499 5.141094 6.077840 3.061658 1.348118 7 N 7.641882 5.254436 5.409437 4.440975 2.188837 8 N 2.555512 5.213974 7.458665 2.799579 4.384072 9 N 9.343843 12.639364 13.279070 9.057022 10.179978 10 C 7.260328 5.787303 5.977396 4.017293 2.082093 11 C 6.584214 3.950433 5.078064 3.766734 1.345158 12 C 4.072597 2.987898 5.803116 2.416296 1.449815 13 C 4.022228 2.863043 4.882980 1.405451 2.479356 14 C 2.842611 2.978207 5.882768 2.440606 3.840129 15 C 3.723204 3.831235 5.624564 2.928057 5.027438 16 C 1.734139 4.173692 7.184934 2.957891 4.272076 17 C 1.716966 6.252788 9.556601 5.014998 5.939413 18 C 2.539540 6.282224 8.832144 4.118088 5.355394 19 C 8.188736 11.525826 12.375362 8.027976 9.185089 20 C 3.984525 7.575242 9.555710 4.800775 6.068181 21 C 4.696679 8.645375 10.901444 6.118920 7.058586 22 C 6.071699 9.877390 11.715815 7.007558 7.969316 23 C 6.755383 10.156738 11.317769 6.807928 8.010913 24 C 6.293537 9.271092 10.030381 5.656787 7.155446 25 C 4.977569 7.949304 9.076202 4.519280 6.131807 26 C 5.240820 2.369273 3.620454 2.355724 2.961837 27 C 6.417449 3.621024 2.346354 2.650530 3.586601 28 C 7.575747 4.072242 1.343883 4.036204 4.584340 29 C 7.801812 3.615427 2.349590 4.946932 5.053983 30 C 6.868884 2.344345 3.607688 4.795048 4.629459 31 C 5.549033 1.353487 4.062822 3.679077 3.618715 32 H 8.065610 6.861417 6.600027 4.739156 3.123391 33 H 6.732230 3.330837 4.886858 4.254899 2.134255 34 H 4.165852 4.768314 5.749159 0.974487 3.208507 35 H 2.834392 2.249318 6.202164 3.358432 4.122742 36 H 2.452840 7.155930 10.634509 6.078717 6.864808 37 H 4.417743 8.636872 11.407344 6.614442 7.305022 38 H 6.771125 10.732021 12.757864 8.028057 8.818117 39 H 7.120640 9.729101 9.894288 5.846581 7.485505 40 H 4.918522 7.346115 8.078742 3.670727 5.633041 41 H 6.582541 4.511700 2.585916 2.263208 3.717506 42 H 8.834268 4.505995 2.589134 5.989904 6.016341 43 H 7.291751 2.556625 4.508636 5.761144 5.359446 44 H 4.094970 2.295665 6.138475 3.359540 2.079135 45 H 3.531375 3.836598 6.740429 2.705961 2.048109 46 H 4.207347 4.672494 5.544701 2.582347 5.136044 47 H 3.480975 4.401243 6.593742 3.918550 5.940807 48 H 4.619168 3.528289 4.881606 3.307207 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480018 6.441574 0.000000 9 N 9.223900 11.339023 7.628603 0.000000 10 C 1.319563 1.359513 5.767859 10.032209 0.000000 11 C 2.201658 1.320655 5.660843 11.374485 2.088853 12 C 2.435475 3.602588 3.348110 10.005366 3.474940 13 C 3.281370 4.363518 2.969804 10.016459 4.256128 14 C 4.615288 5.856740 2.477470 10.048955 5.712045 15 C 5.708670 6.852990 3.164541 10.350959 6.722455 16 C 4.747673 6.427117 1.301696 8.885680 6.006804 17 C 6.097458 8.073865 2.308073 7.753219 7.414563 18 C 5.302305 7.401670 1.381215 6.860057 6.610123 19 C 8.297514 10.464164 6.488060 1.157923 9.187660 20 C 5.691011 7.916370 2.466482 5.385900 6.925225 21 C 6.608449 8.853046 3.731773 4.830890 7.807112 22 C 7.329978 9.584220 4.877063 3.508247 8.427504 23 C 7.240637 9.462935 5.082482 2.596094 8.245704 24 C 6.413133 8.591644 4.250743 3.508573 7.413240 25 C 5.582389 7.775833 2.869325 4.832123 6.708352 26 C 3.968297 4.256366 4.434237 11.372191 4.565958 27 C 4.311112 4.309572 5.216731 11.585257 4.639779 28 C 5.375102 4.839158 6.565200 12.913986 5.453541 29 C 6.067543 5.298162 7.223696 13.977660 6.132593 30 C 5.829423 5.251057 6.683900 13.809440 6.076223 31 C 4.847094 4.747977 5.348171 12.569009 5.340826 32 H 2.099620 2.152030 6.400535 9.768998 1.080735 33 H 3.229964 2.150778 6.133702 12.302714 3.150000 34 H 3.214218 4.975281 1.978806 8.181419 4.336942 35 H 5.108544 6.101508 3.321213 10.943653 6.142894 36 H 6.973818 8.972823 3.350893 7.706282 8.279948 37 H 6.978800 9.172796 4.068947 5.637100 8.202129 38 H 8.164207 10.401746 5.836395 3.487564 9.234033 39 H 6.664710 8.737920 4.893305 3.488213 7.543970 40 H 5.159295 7.245599 2.520730 5.647925 6.255722 41 H 4.110601 4.391360 4.985259 10.809134 4.449000 42 H 7.004063 6.004887 8.298795 14.987965 6.940456 43 H 6.626201 5.929029 7.431461 14.701819 6.849597 44 H 3.264197 3.971168 4.035017 10.905807 4.128819 45 H 2.521366 4.196576 2.733485 9.136682 3.756067 46 H 5.583210 6.871284 2.968515 9.613264 6.584474 47 H 6.623726 7.853549 3.464664 10.531563 7.699703 48 H 6.029650 6.830779 4.169529 11.309015 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755014 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435036 2.956861 2.518809 1.506662 2.483359 17 C 7.216317 4.762615 4.810681 3.914174 4.677904 18 C 6.680775 4.355658 4.268652 3.669760 4.344349 19 C 10.414292 8.933153 8.936957 8.922587 9.255051 20 C 7.407951 5.334006 5.287190 4.936580 5.475561 21 C 8.397087 6.366942 6.524219 6.143363 6.765329 22 C 9.283928 7.446805 7.594083 7.342843 7.879689 23 C 9.285004 7.636567 7.628428 7.536997 7.918526 24 C 8.402299 6.804350 6.607854 6.600027 6.859586 25 C 7.417905 5.607228 5.350867 5.237113 5.548927 26 C 3.205111 2.506558 1.523983 2.531169 3.006515 27 C 3.592671 3.568736 2.536957 3.623767 3.675456 28 C 4.221051 4.698755 3.806972 4.768905 4.683875 29 C 4.521340 5.054382 4.348103 5.121334 5.137503 30 C 4.214357 4.367899 3.843128 4.414494 4.679949 31 C 3.558714 3.090519 2.553833 3.112251 3.643571 32 H 3.132447 4.460835 5.181548 6.618658 7.568240 33 H 1.081515 2.856901 3.537622 4.810539 5.839982 34 H 4.348329 2.645093 1.931027 2.509861 3.072182 35 H 4.877053 2.762444 2.165315 1.092984 2.159909 36 H 8.138863 5.719205 5.868645 4.950108 5.679065 37 H 8.632518 6.514166 6.807203 6.304170 7.042579 38 H 10.122841 8.306502 8.554181 8.274280 8.860770 39 H 8.657185 7.268848 6.957040 7.080301 7.202290 40 H 6.864543 5.126769 4.638949 4.612796 4.771784 41 H 3.905910 3.820643 2.739645 3.875087 3.819095 42 H 5.344980 6.099399 5.431038 6.173128 6.106595 43 H 4.867571 5.044416 4.688194 5.085133 5.397144 44 H 2.736167 1.091211 2.188950 2.810628 4.234434 45 H 3.312050 1.091443 2.178593 2.765429 4.188952 46 H 6.001218 4.198180 2.769845 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169656 1.092018 48 H 5.788070 4.239796 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224407 1.367025 0.000000 19 C 7.737146 6.608809 5.702139 0.000000 20 C 3.595722 2.535416 1.474247 4.227977 0.000000 21 C 4.715931 3.024282 2.501933 3.721219 1.401042 22 C 5.973087 4.402294 3.774173 2.455048 2.421079 23 C 6.315449 5.195717 4.263978 1.438171 2.789806 24 C 5.539912 4.939352 3.765104 2.455016 2.421147 25 C 4.155702 3.758867 2.487234 3.722157 1.400441 26 C 3.861026 6.236352 5.758853 10.319730 6.777571 27 C 4.886776 7.252662 6.585552 10.596689 7.417950 28 C 6.136827 8.537861 7.935597 11.943999 8.799310 29 C 6.574817 8.974338 8.560679 12.968158 9.573894 30 C 5.854477 8.179304 7.946964 12.750416 9.092517 31 C 4.506565 6.813939 6.585653 11.490609 7.752114 32 H 6.802519 8.040215 7.144463 9.017741 7.252881 33 H 5.688176 7.593844 7.199246 11.311096 8.077946 34 H 2.489655 4.245346 3.229478 7.127360 3.830094 35 H 2.120816 4.259075 4.328701 9.803644 5.703609 36 H 3.488745 1.079877 2.209918 6.601506 2.936583 37 H 4.818105 2.734915 2.724659 4.588576 2.160809 38 H 6.861881 5.068448 4.649428 2.673531 3.405619 39 H 6.185298 5.879604 4.636446 2.673580 3.405806 40 H 3.776263 4.027376 2.685756 4.597609 2.150683 41 H 4.924989 7.180653 6.337448 9.864252 6.984475 42 H 7.639959 10.041081 9.638795 13.993260 10.647316 43 H 6.488259 8.719942 8.630994 13.624738 9.850616 44 H 3.343062 5.069849 4.941486 9.816766 6.063053 45 H 2.571594 3.923347 3.505727 8.052939 4.429368 46 H 2.756876 4.791198 4.174182 8.554078 5.068731 47 H 2.695095 4.494704 4.395896 9.427063 5.581313 48 H 3.437674 5.711730 5.399215 10.229457 6.521075 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038305 9.086719 9.048639 7.955514 6.740541 27 C 8.739264 9.657357 9.422894 8.216242 7.123838 28 C 10.121171 11.043250 10.791139 9.566153 8.494216 29 C 10.854879 11.876030 11.752661 10.585988 9.433921 30 C 10.305444 11.423972 11.461893 10.391373 9.153677 31 C 8.942469 10.082139 10.175713 9.154140 7.887154 32 H 8.052862 8.508262 8.217657 7.430057 6.913265 33 H 9.089804 10.064339 10.128995 9.234400 8.167868 34 H 5.155301 6.041807 5.873064 4.756858 3.574006 35 H 6.798171 8.069722 8.394612 7.545768 6.169700 36 H 2.924857 4.245388 5.261171 5.279951 4.283635 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327042 9.130472 8.762334 7.500602 6.509447 42 H 11.934184 12.945740 12.796259 11.610217 10.478373 43 H 11.013359 12.183940 12.307571 11.286190 10.016480 44 H 7.009634 8.170379 8.489753 7.732858 6.498026 45 H 5.364693 6.456017 6.741533 6.029056 4.846562 46 H 6.425516 7.411204 7.280532 6.125464 4.894054 47 H 6.780657 7.934333 8.076058 7.110892 5.798627 48 H 7.825749 8.926613 8.916064 7.805504 6.523660 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533715 5.463794 6.245542 7.015965 7.070910 33 H 3.044622 3.538561 3.906590 3.883842 3.429594 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065931 36 H 7.287407 8.326651 9.605401 10.008495 9.166986 37 H 8.326607 9.166353 10.530307 11.147918 10.474767 38 H 10.060644 10.676293 12.062415 12.863796 12.365124 39 H 8.192154 8.270661 9.572457 10.686726 10.632389 40 H 5.931066 6.198557 7.549413 8.541070 8.353911 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746383 3.990340 4.917409 4.969040 4.034871 45 H 3.457243 4.471192 5.688339 6.113747 5.417499 46 H 3.347498 3.694302 4.800450 5.516754 5.290105 47 H 4.007644 4.731054 5.656808 5.990284 5.435597 48 H 2.667871 3.178208 3.938813 4.281177 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376764 0.000000 33 H 2.972127 4.165173 0.000000 34 H 4.434430 4.965683 4.924721 0.000000 35 H 2.796609 7.125237 4.720575 3.515379 0.000000 36 H 7.805720 8.861383 8.518353 5.286022 5.201890 37 H 9.093238 8.517899 9.254961 5.684334 6.805402 38 H 11.009688 9.276795 10.904665 7.065847 8.938820 39 H 9.467806 7.465387 9.520231 5.037385 8.088547 40 H 7.143667 6.519201 7.580894 2.783229 5.628338 41 H 3.371838 5.125034 4.127391 3.185704 4.516306 42 H 3.388287 7.774421 4.645854 6.937068 6.028441 43 H 2.134543 7.864214 3.942670 6.556791 4.534061 44 H 2.799576 5.165052 2.694551 3.631016 2.580161 45 H 4.099090 4.604309 3.798730 2.525931 3.094544 46 H 4.288560 7.319557 6.176977 2.624395 3.062927 47 H 4.442127 8.545725 6.759407 3.894363 2.514836 48 H 3.111804 7.776609 5.647065 3.725748 2.483807 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709157 2.464211 0.000000 39 H 6.294365 4.960114 4.302248 0.000000 40 H 4.753639 4.298166 4.959714 2.479219 0.000000 41 H 8.257427 8.866812 10.172393 7.450293 5.536636 42 H 11.070704 12.231003 13.937845 11.671956 9.566199 43 H 9.655730 11.096970 13.091868 11.581467 9.261028 44 H 5.955914 7.009111 8.972990 8.261255 6.070317 45 H 4.829113 5.474519 7.277481 6.600812 4.538089 46 H 5.804375 6.861117 8.438418 6.353623 4.009443 47 H 5.388449 6.968924 8.867622 7.527688 5.133178 48 H 6.710669 8.105499 9.918319 8.071047 5.680844 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528888 0.000000 44 H 4.484649 5.966345 4.506575 0.000000 45 H 4.552396 7.169164 6.066642 1.778082 0.000000 46 H 3.522789 6.479778 6.126901 4.755446 4.377552 47 H 4.896040 6.910786 6.020250 4.915508 4.848516 48 H 3.518275 5.183742 4.622186 4.442337 4.752082 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359049 0.0722508 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8943349541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000026 -0.000021 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1107 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2732. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2948 2743. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 -0.000002976 -0.000001313 2 9 -0.000001062 -0.000001308 -0.000000222 3 9 0.000001040 0.000002919 0.000000913 4 8 0.000000465 0.000000635 0.000000437 5 7 -0.000001911 0.000000373 0.000000864 6 7 -0.000002214 0.000001776 0.000001334 7 7 -0.000002628 0.000002188 0.000001672 8 7 0.000000690 -0.000000967 -0.000000574 9 7 0.000001299 0.000001166 0.000000146 10 6 -0.000002598 0.000002098 0.000001601 11 6 -0.000002759 0.000001358 0.000001419 12 6 -0.000001396 -0.000000437 0.000000206 13 6 -0.000000131 0.000000325 0.000000249 14 6 0.000000602 -0.000001204 -0.000000619 15 6 0.000001877 -0.000000909 -0.000000840 16 6 0.000000179 -0.000001520 -0.000000714 17 6 0.000000033 -0.000002522 -0.000000997 18 6 0.000000377 -0.000001494 -0.000001066 19 6 0.000000908 0.000000983 -0.000000208 20 6 0.000000606 -0.000000936 -0.000000485 21 6 0.000000195 -0.000001402 -0.000000450 22 6 0.000000665 -0.000001042 -0.000000498 23 6 0.000000900 0.000000195 -0.000000103 24 6 0.000001295 0.000000723 0.000000026 25 6 0.000001483 -0.000000038 -0.000000331 26 6 -0.000000085 0.000000354 0.000000172 27 6 0.000000645 0.000001466 0.000000351 28 6 0.000000460 0.000001902 0.000000622 29 6 0.000000031 0.000001221 0.000000484 30 6 -0.000000308 0.000000103 0.000000011 31 6 -0.000000467 -0.000000308 0.000000003 32 1 -0.000002817 0.000002980 0.000002021 33 1 -0.000002624 0.000000881 0.000000960 34 1 0.000000549 0.000000659 -0.000000083 35 1 0.000000078 -0.000001795 -0.000000775 36 1 0.000000113 -0.000003347 -0.000001309 37 1 -0.000000315 -0.000002208 -0.000000881 38 1 0.000000032 -0.000001292 -0.000000599 39 1 0.000001818 0.000001561 0.000000126 40 1 0.000001481 0.000000586 -0.000000203 41 1 0.000000856 0.000002059 0.000000634 42 1 0.000000126 0.000001494 0.000000634 43 1 -0.000000844 -0.000000472 0.000000067 44 1 -0.000001816 -0.000000926 0.000000141 45 1 -0.000001528 -0.000000502 0.000000095 46 1 0.000002232 -0.000000172 -0.000000752 47 1 0.000002306 -0.000001608 -0.000001333 48 1 0.000001982 -0.000000621 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003347 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000091 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 1.77D-11 DEPred=-2.56D-11 R=-6.94D-01 Trust test=-6.94D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.72728949D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37998 0.62002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 -0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 -0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 -0.00000 -0.00000 0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 -0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 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0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 -0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 0.00000 -0.00000 0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 0.00000 -0.00000 0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.159766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963088 7.947291 6.664784 2 9 0 -2.011663 10.803097 2.889794 3 9 0 2.350225 9.529761 -0.057553 4 8 0 1.107021 8.410653 4.441990 5 7 0 1.134257 11.170514 5.057577 6 7 0 2.182636 10.901177 5.861182 7 7 0 2.702098 12.555178 4.412914 8 7 0 -0.483039 7.355956 6.490643 9 7 0 3.712677 4.225247 12.039535 10 6 0 3.095571 11.755644 5.439657 11 6 0 1.462577 12.152687 4.199094 12 6 0 -0.086724 10.392876 5.137874 13 6 0 -0.045011 9.172778 4.182601 14 6 0 -1.330238 8.307888 4.366042 15 6 0 -1.303540 7.079312 3.446880 16 6 0 -1.463223 7.860760 5.798670 17 6 0 -2.194734 7.255824 8.035725 18 6 0 -0.876003 7.013132 7.769629 19 6 0 2.938092 4.698507 11.320626 20 6 0 0.107482 6.424509 8.696822 21 6 0 -0.143007 6.372112 10.074294 22 6 0 0.779590 5.803974 10.938435 23 6 0 1.975785 5.285940 10.427752 24 6 0 2.242444 5.340398 9.055422 25 6 0 1.310215 5.907624 8.199327 26 6 0 0.060974 9.664508 2.744028 27 6 0 1.175175 9.353302 1.965686 28 6 0 1.265666 9.842699 0.671708 29 6 0 0.286412 10.641220 0.103406 30 6 0 -0.830065 10.957735 0.870917 31 6 0 -0.920385 10.467539 2.162854 32 1 0 4.075925 11.808340 5.891449 33 1 0 0.775108 12.536828 3.457813 34 1 0 0.974035 7.975474 5.303708 35 1 0 -2.195516 8.928158 4.118708 36 1 0 -2.751259 7.051263 8.938259 37 1 0 -1.057122 6.792661 10.479308 38 1 0 0.584377 5.766541 12.004070 39 1 0 3.171467 4.937673 8.668012 40 1 0 1.505877 5.947304 7.134067 41 1 0 1.965539 8.736531 2.373448 42 1 0 0.399746 11.002911 -0.911413 43 1 0 -1.629380 11.578540 0.483785 44 1 0 -0.934941 11.038161 4.903619 45 1 0 -0.171349 10.052816 6.171530 46 1 0 -0.415579 6.478923 3.655463 47 1 0 -2.191379 6.465087 3.611107 48 1 0 -1.283087 7.385957 2.398711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828186 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660612 4.226025 4.800401 0.000000 5 N 5.455320 3.838110 5.507740 2.827812 0.000000 6 N 5.987461 5.141100 6.077853 3.061660 1.348118 7 N 7.641850 5.254448 5.409440 4.440968 2.188837 8 N 2.555512 5.213979 7.458665 2.799581 4.384083 9 N 9.343842 12.639380 13.279069 9.057028 10.180016 10 C 7.260291 5.787312 5.977408 4.017291 2.082093 11 C 6.584185 3.950444 5.078061 3.766728 1.345158 12 C 4.072568 2.987898 5.803116 2.416296 1.449815 13 C 4.022216 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440607 3.840129 15 C 3.723223 3.831235 5.624567 2.928057 5.027438 16 C 1.734138 4.173690 7.184935 2.957890 4.272071 17 C 1.716966 6.252780 9.556599 5.014992 5.939389 18 C 2.539540 6.282225 8.832143 4.118086 5.355390 19 C 8.188735 11.525841 12.375361 8.027981 9.185123 20 C 3.984525 7.575248 9.555708 4.800775 6.068191 21 C 4.696680 8.645377 10.901435 6.118911 7.058578 22 C 6.071700 9.877396 11.715807 7.007552 7.969318 23 C 6.755382 10.156751 11.317767 6.807932 8.010941 24 C 6.293536 9.271109 10.030388 5.656802 7.155494 25 C 4.977568 7.949319 9.076209 4.519295 6.131849 26 C 5.240812 2.369273 3.620454 2.355725 2.961841 27 C 6.417445 3.621024 2.346354 2.650530 3.586603 28 C 7.575743 4.072242 1.343883 4.036205 4.584344 29 C 7.801807 3.615427 2.349590 4.946932 5.053989 30 C 6.868876 2.344345 3.607688 4.795048 4.629466 31 C 5.549023 1.353487 4.062822 3.679077 3.618722 32 H 8.065571 6.861426 6.600045 4.739156 3.123391 33 H 6.732208 3.330850 4.886844 4.254890 2.134255 34 H 4.165844 4.768314 5.749159 0.974487 3.208510 35 H 2.834390 2.249317 6.202164 3.358433 4.122745 36 H 2.452841 7.155920 10.634506 6.078709 6.864777 37 H 4.417745 8.636866 11.407329 6.614425 7.304992 38 H 6.771127 10.732024 12.757852 8.028047 8.818110 39 H 7.120638 9.729123 9.894301 5.846605 7.485571 40 H 4.918518 7.346133 8.078758 3.670757 5.633102 41 H 6.582539 4.511700 2.585917 2.263209 3.717506 42 H 8.834264 4.505995 2.589134 5.989905 6.016347 43 H 7.291741 2.556625 4.508636 5.761144 5.359454 44 H 4.094943 2.295665 6.138470 3.359540 2.079135 45 H 3.531337 3.836596 6.740431 2.705964 2.048109 46 H 4.207364 4.672495 5.544707 2.582347 5.136043 47 H 3.481006 4.401241 6.593745 3.918551 5.940806 48 H 4.619186 3.528290 4.881606 3.307205 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480027 6.441581 0.000000 9 N 9.223942 11.339063 7.628602 0.000000 10 C 1.319563 1.359513 5.767866 10.032252 0.000000 11 C 2.201658 1.320655 5.660852 11.374523 2.088853 12 C 2.435475 3.602588 3.348124 10.005399 3.474940 13 C 3.281373 4.363517 2.969809 10.016470 4.256130 14 C 4.615288 5.856740 2.477468 10.048952 5.712045 15 C 5.708672 6.852990 3.164529 10.350933 6.722456 16 C 4.747666 6.427112 1.301697 8.885679 6.006797 17 C 6.097425 8.073838 2.308073 7.753218 7.414530 18 C 5.302295 7.401663 1.381215 6.860056 6.610112 19 C 8.297551 10.464198 6.488059 1.157923 9.187697 20 C 5.691017 7.916375 2.466482 5.385899 6.925229 21 C 6.608431 8.853030 3.731773 4.830890 7.807091 22 C 7.329974 9.584217 4.877063 3.508247 8.427497 23 C 7.240666 9.462961 5.082481 2.596094 8.245732 24 C 6.413190 8.591693 4.250743 3.508572 7.413296 25 C 5.582438 7.775875 2.869325 4.832122 6.708398 26 C 3.968306 4.256371 4.434240 11.372200 4.565966 27 C 4.311123 4.309574 5.216732 11.585261 4.639788 28 C 5.375114 4.839164 6.565201 12.913989 5.453554 29 C 6.067556 5.298173 7.223698 13.977667 6.132609 30 C 5.829435 5.251071 6.683903 13.809450 6.076237 31 C 4.847103 4.747988 5.348175 12.569021 5.340838 32 H 2.099620 2.152030 6.400540 9.769043 1.080735 33 H 3.229964 2.150778 6.133712 12.302749 3.150000 34 H 3.214224 4.975279 1.978808 8.181425 4.336944 35 H 5.108545 6.101512 3.321215 10.943656 6.142897 36 H 6.973777 8.972789 3.350893 7.706279 8.279906 37 H 6.978755 9.172756 4.068946 5.637100 8.202081 38 H 8.164189 10.401729 5.836394 3.487564 9.234011 39 H 6.664793 8.737994 4.893306 3.488212 7.544055 40 H 5.159371 7.245662 2.520731 5.647925 6.255795 41 H 4.110610 4.391356 4.985259 10.809135 4.449005 42 H 7.004077 6.004900 8.298796 14.987971 6.940473 43 H 6.626212 5.929045 7.431464 14.701831 6.849612 44 H 3.264196 3.971169 4.035034 10.905844 4.128819 45 H 2.521364 4.196575 2.733503 9.136722 3.756065 46 H 5.583211 6.871282 2.968498 9.613231 6.584474 47 H 6.623726 7.853549 3.464650 10.531531 7.699703 48 H 6.029653 6.830780 4.169518 11.308988 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435033 2.956858 2.518808 1.506662 2.483359 17 C 7.216296 4.762598 4.810673 3.914174 4.677913 18 C 6.680772 4.355659 4.268652 3.669759 4.344344 19 C 10.414325 8.933183 8.936968 8.922584 9.255027 20 C 7.407960 5.334019 5.287194 4.936579 5.475549 21 C 8.397079 6.366942 6.524215 6.143361 6.765322 22 C 9.283930 7.446813 7.594083 7.342841 7.879677 23 C 9.285031 7.636593 7.628436 7.536995 7.918505 24 C 8.402344 6.804390 6.607871 6.600025 6.859559 25 C 7.417944 5.607265 5.350883 5.237111 5.548902 26 C 3.205113 2.506558 1.523983 2.531169 3.006516 27 C 3.592668 3.568736 2.536957 3.623768 3.675458 28 C 4.221051 4.698754 3.806972 4.768906 4.683877 29 C 4.521345 5.054382 4.348103 5.121334 5.137505 30 C 4.214366 4.367900 3.843128 4.414494 4.679950 31 C 3.558722 3.090519 2.553833 3.112251 3.643572 32 H 3.132447 4.460836 5.181550 6.618658 7.568240 33 H 1.081515 2.856902 3.537619 4.810540 5.839982 34 H 4.348328 2.645098 1.931028 2.509859 3.072175 35 H 4.877058 2.762445 2.165316 1.092984 2.159909 36 H 8.138835 5.719183 5.868636 4.950109 5.679077 37 H 8.632488 6.514149 6.807190 6.304167 7.042579 38 H 10.122833 8.306503 8.554177 8.274278 8.860761 39 H 8.657249 7.268901 6.957065 7.080300 7.202257 40 H 6.864600 5.126820 4.638975 4.612794 4.771751 41 H 3.905903 3.820643 2.739645 3.875088 3.819097 42 H 5.344986 6.099399 5.431038 6.173129 6.106597 43 H 4.867583 5.044416 4.688194 5.085132 5.397144 44 H 2.736168 1.091211 2.188950 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188950 46 H 6.001217 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092018 48 H 5.788071 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721219 1.401043 22 C 5.973087 4.402295 3.774173 2.455048 2.421079 23 C 6.315448 5.195716 4.263978 1.438171 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155701 3.758866 2.487234 3.722157 1.400442 26 C 3.861025 6.236347 5.758853 10.319738 6.777574 27 C 4.886776 7.252659 6.585551 10.596692 7.417950 28 C 6.136827 8.537858 7.935595 11.944001 8.799310 29 C 6.574816 8.974334 8.560678 12.968164 9.573895 30 C 5.854476 8.179299 7.946964 12.750426 9.092520 31 C 4.506564 6.813933 6.585653 11.490620 7.752118 32 H 6.802510 8.040178 7.144450 9.017779 7.252881 33 H 5.688176 7.593829 7.199246 11.311127 8.077957 34 H 2.489653 4.245339 3.229475 7.127365 3.830095 35 H 2.120816 4.259075 4.328702 9.803647 5.703611 36 H 3.488746 1.079877 2.209918 6.601504 2.936582 37 H 4.818104 2.734919 2.724660 4.588576 2.160809 38 H 6.861881 5.068450 4.649429 2.673531 3.405619 39 H 6.185298 5.879602 4.636446 2.673579 3.405806 40 H 3.776262 4.027373 2.685755 4.597609 2.150683 41 H 4.924989 7.180650 6.337446 9.864252 6.984474 42 H 7.639958 10.041078 9.638794 13.993265 10.647317 43 H 6.488258 8.719936 8.630994 13.624748 9.850619 44 H 3.343064 5.069836 4.941493 9.816801 6.063070 45 H 2.571589 3.923323 3.505729 8.052977 4.429386 46 H 2.756875 4.791206 4.174174 8.554046 5.068713 47 H 2.695096 4.494721 4.395893 9.427033 5.581299 48 H 3.437674 5.711739 5.399211 10.229433 6.521063 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038301 9.086718 9.048645 7.955528 6.740554 27 C 8.739257 9.657351 9.422896 8.216252 7.123848 28 C 10.121164 11.043245 10.791141 9.566162 8.494225 29 C 10.854874 11.876028 11.752665 10.585998 9.433931 30 C 10.305442 11.423973 11.461900 10.391386 9.153689 31 C 8.942467 10.082141 10.175722 9.154154 7.887167 32 H 8.052835 8.508249 8.217684 7.430117 6.913313 33 H 9.089801 10.064345 10.129021 9.234441 8.167903 34 H 5.155293 6.041802 5.873068 4.756873 3.574022 35 H 6.798173 8.069724 8.394614 7.545770 6.169702 36 H 2.924859 4.245389 5.261169 5.279948 4.283632 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409748 2.155837 1.084140 2.150519 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327032 9.130463 8.762334 7.500611 6.509457 42 H 11.934179 12.945738 12.796262 11.610227 10.478382 43 H 11.013358 12.183943 12.307580 11.286203 10.016491 44 H 7.009640 8.170394 8.489784 7.732900 6.498063 45 H 5.364695 6.456030 6.741567 6.029105 4.846608 46 H 6.425503 7.411185 7.280504 6.125429 4.894022 47 H 6.780653 7.934322 8.076032 7.110856 5.798594 48 H 7.825742 8.926600 8.916043 7.805477 6.523636 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533725 5.463806 6.245558 7.015984 7.070927 33 H 3.044619 3.538550 3.906579 3.883839 3.429599 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022165 4.969705 5.021673 4.065930 36 H 7.287400 8.326646 9.605398 10.008490 9.166980 37 H 8.326595 9.166339 10.530294 11.147907 10.474759 38 H 10.060640 10.676284 12.062406 12.863790 12.365122 39 H 8.192174 8.270679 9.572473 10.686742 10.632408 40 H 5.931087 6.198576 7.549430 8.541086 8.353927 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471193 5.688340 6.113747 5.417498 46 H 3.347501 3.694306 4.800455 5.516758 5.290109 47 H 4.007645 4.731056 5.656809 5.990285 5.435596 48 H 2.667871 3.178208 3.938814 4.281178 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434431 4.965685 4.924719 0.000000 35 H 2.796608 7.125239 4.720582 3.515378 0.000000 36 H 7.805713 8.861336 8.518332 5.286014 5.201890 37 H 9.093229 8.517843 9.254940 5.684318 6.805403 38 H 11.009687 9.276765 10.904663 7.065838 8.938823 39 H 9.467827 7.465481 9.520287 5.037408 8.088550 40 H 7.143685 6.519278 7.580943 2.783262 5.628338 41 H 3.371838 5.125043 4.127376 3.185704 4.516307 42 H 3.388287 7.774441 4.645851 6.937068 6.028441 43 H 2.134542 7.864232 3.942679 6.556791 4.534060 44 H 2.799574 5.165052 2.694555 3.631021 2.580165 45 H 4.099089 4.604307 3.798731 2.525940 3.094541 46 H 4.288562 7.319557 6.176975 2.624386 3.062927 47 H 4.442127 8.545725 6.759408 3.894356 2.514835 48 H 3.111805 7.776612 5.647065 3.725739 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304736 0.000000 38 H 4.709159 2.464212 0.000000 39 H 6.294361 4.960115 4.302248 0.000000 40 H 4.753635 4.298165 4.959714 2.479219 0.000000 41 H 8.257424 8.866795 10.172380 7.450309 5.536657 42 H 11.070700 12.230993 13.937839 11.671972 9.566213 43 H 9.655723 11.096963 13.091868 11.581486 9.261043 44 H 5.955896 7.009101 8.972999 8.261307 6.070365 45 H 4.829083 5.474500 7.277485 6.600873 4.538149 46 H 5.804386 6.861112 8.438402 6.353581 4.009401 47 H 5.388470 6.968933 8.867616 7.527642 5.133133 48 H 6.710681 8.105498 9.918309 8.071015 5.680814 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522794 6.479782 6.126904 4.755448 4.377551 47 H 4.896042 6.910786 6.020249 4.915510 4.848514 48 H 3.518274 5.183744 4.622187 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8939929519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000017 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2212. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1218 610. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2258 855. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 -0.000000048 -0.000002991 -0.000001208 2 9 -0.000000951 -0.000001324 -0.000000285 3 9 0.000001016 0.000002911 0.000000917 4 8 0.000000456 0.000000865 0.000000233 5 7 -0.000001905 0.000000773 0.000000893 6 7 -0.000002172 0.000001456 0.000001098 7 7 -0.000002952 0.000002209 0.000001696 8 7 0.000000732 -0.000000956 -0.000000345 9 7 0.000001324 0.000001242 0.000000186 10 6 -0.000002603 0.000002149 0.000001696 11 6 -0.000002617 0.000001146 0.000001290 12 6 -0.000001265 -0.000000217 0.000000268 13 6 -0.000000141 -0.000000010 0.000000049 14 6 0.000000566 -0.000001116 -0.000000721 15 6 0.000001883 -0.000000845 -0.000000859 16 6 0.000000426 -0.000001536 -0.000000653 17 6 0.000000128 -0.000002690 -0.000001125 18 6 0.000000510 -0.000001421 -0.000001070 19 6 0.000000900 0.000000900 -0.000000225 20 6 0.000000554 -0.000000951 -0.000000421 21 6 0.000000161 -0.000001423 -0.000000731 22 6 0.000000476 -0.000000984 -0.000000522 23 6 0.000001112 0.000000115 -0.000000080 24 6 0.000001394 0.000000751 0.000000026 25 6 0.000001227 0.000000137 -0.000000279 26 6 -0.000000081 0.000000453 0.000000144 27 6 0.000000545 0.000001454 0.000000453 28 6 0.000000605 0.000001827 0.000000596 29 6 0.000000012 0.000001234 0.000000493 30 6 -0.000000427 0.000000090 0.000000221 31 6 -0.000000521 -0.000000224 -0.000000010 32 1 -0.000002793 0.000002951 0.000002013 33 1 -0.000002594 0.000000843 0.000001073 34 1 0.000000474 0.000000535 0.000000110 35 1 0.000000097 -0.000001755 -0.000000770 36 1 0.000000054 -0.000003340 -0.000001388 37 1 -0.000000292 -0.000002308 -0.000000877 38 1 0.000000013 -0.000001324 -0.000000545 39 1 0.000001831 0.000001620 0.000000135 40 1 0.000001530 0.000000607 -0.000000204 41 1 0.000000870 0.000002023 0.000000607 42 1 0.000000143 0.000001519 0.000000581 43 1 -0.000000792 -0.000000456 0.000000051 44 1 -0.000001897 -0.000000907 0.000000129 45 1 -0.000001515 -0.000000598 0.000000221 46 1 0.000002276 -0.000000199 -0.000000721 47 1 0.000002285 -0.000001631 -0.000001316 48 1 0.000001966 -0.000000602 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003340 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000064 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -5.14D-11 DEPred=-4.16D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-8.13689566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57837 0.42163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 0.00000 0.00000 0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 -0.00000 -0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 -0.00000 0.00000 0.00000 2.65592 R6 1.84151 0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 -0.00000 0.00000 0.00000 2.49568 R13 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0.00000 0.00000 -0.00019 D98 -3.13389 -0.00000 -0.00000 0.00000 0.00000 -3.13389 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 -0.00000 -0.00000 -0.00000 -3.11090 D102 0.02601 0.00000 0.00000 -0.00000 -0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 0.00000 0.00000 -0.00000 0.00000 3.13742 D105 -0.01958 0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 0.00000 -0.00000 0.00000 -0.00000 -3.13056 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D110 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D111 0.00342 -0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 -0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 -0.00000 -0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 -0.00000 -0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.402243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963094 7.947274 6.664778 2 9 0 -2.011660 10.803104 2.889799 3 9 0 2.350218 9.529757 -0.057558 4 8 0 1.107017 8.410646 4.441985 5 7 0 1.134265 11.170505 5.057579 6 7 0 2.182643 10.901161 5.861182 7 7 0 2.702111 12.555164 4.412920 8 7 0 -0.483041 7.355958 6.490642 9 7 0 3.712684 4.225273 12.039541 10 6 0 3.095582 11.755624 5.439658 11 6 0 1.462587 12.152681 4.199101 12 6 0 -0.086719 10.392872 5.137875 13 6 0 -0.045012 9.172775 4.182600 14 6 0 -1.330242 8.307889 4.366041 15 6 0 -1.303550 7.079315 3.446876 16 6 0 -1.463226 7.860758 5.798668 17 6 0 -2.194739 7.255809 8.035718 18 6 0 -0.876005 7.013127 7.769626 19 6 0 2.938098 4.698528 11.320630 20 6 0 0.107481 6.424510 8.696821 21 6 0 -0.143015 6.372102 10.074291 22 6 0 0.779584 5.803970 10.938434 23 6 0 1.975788 5.285954 10.427755 24 6 0 2.242454 5.340424 9.055427 25 6 0 1.310223 5.907643 8.199330 26 6 0 0.060972 9.664508 2.744028 27 6 0 1.175171 9.353299 1.965683 28 6 0 1.265661 9.842698 0.671706 29 6 0 0.286410 10.641224 0.103406 30 6 0 -0.830065 10.957742 0.870920 31 6 0 -0.920385 10.467544 2.162857 32 1 0 4.075937 11.808314 5.891449 33 1 0 0.775119 12.536828 3.457823 34 1 0 0.974032 7.975469 5.303705 35 1 0 -2.195518 8.928163 4.118711 36 1 0 -2.751266 7.051241 8.938251 37 1 0 -1.057137 6.792637 10.479302 38 1 0 0.584366 5.766529 12.004067 39 1 0 3.171485 4.937712 8.668019 40 1 0 1.505891 5.947331 7.134071 41 1 0 1.965533 8.736524 2.373443 42 1 0 0.399743 11.002916 -0.911411 43 1 0 -1.629378 11.578551 0.483791 44 1 0 -0.934934 11.038161 4.903622 45 1 0 -0.171347 10.052810 6.171531 46 1 0 -0.415591 6.478923 3.655456 47 1 0 -2.191391 6.465093 3.611103 48 1 0 -1.283098 7.385963 2.398707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828193 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660614 4.226025 4.800401 0.000000 5 N 5.455333 3.838111 5.507742 2.827812 0.000000 6 N 5.987472 5.141100 6.077855 3.061659 1.348118 7 N 7.641862 5.254450 5.409445 4.440968 2.188837 8 N 2.555512 5.213977 7.458664 2.799579 4.384075 9 N 9.343842 12.639373 13.279068 9.057024 10.179994 10 C 7.260303 5.787313 5.977411 4.017290 2.082093 11 C 6.584198 3.950446 5.078067 3.766729 1.345158 12 C 4.072580 2.987898 5.803116 2.416297 1.449815 13 C 4.022221 2.863042 4.882981 1.405451 2.479357 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723215 3.831235 5.624565 2.928057 5.027439 16 C 1.734139 4.173691 7.184935 2.957890 4.272072 17 C 1.716966 6.252784 9.556599 5.014993 5.939396 18 C 2.539540 6.282225 8.832143 4.118086 5.355387 19 C 8.188735 11.525835 12.375360 8.027978 9.185102 20 C 3.984526 7.575245 9.555708 4.800774 6.068182 21 C 4.696679 8.645377 10.901438 6.118914 7.058578 22 C 6.071699 9.877394 11.715811 7.007554 7.969313 23 C 6.755382 10.156745 11.317767 6.807930 8.010924 24 C 6.293537 9.271102 10.030384 5.656794 7.155467 25 C 4.977569 7.949312 9.076205 4.519287 6.131825 26 C 5.240816 2.369273 3.620454 2.355725 2.961842 27 C 6.417447 3.621024 2.346354 2.650530 3.586605 28 C 7.575745 4.072242 1.343883 4.036205 4.584346 29 C 7.801809 3.615427 2.349590 4.946932 5.053991 30 C 6.868880 2.344345 3.607688 4.795048 4.629468 31 C 5.549028 1.353487 4.062822 3.679078 3.618723 32 H 8.065582 6.861427 6.600046 4.739153 3.123391 33 H 6.732221 3.330854 4.886852 4.254893 2.134255 34 H 4.165847 4.768314 5.749159 0.974487 3.208506 35 H 2.834391 2.249318 6.202165 3.358433 4.122745 36 H 2.452840 7.155925 10.634507 6.078711 6.864786 37 H 4.417744 8.636870 11.407336 6.614432 7.305002 38 H 6.771126 10.732024 12.757857 8.028051 8.818109 39 H 7.120639 9.729113 9.894294 5.846594 7.485536 40 H 4.918520 7.346125 8.078749 3.670742 5.633070 41 H 6.582540 4.511700 2.585917 2.263209 3.717507 42 H 8.834266 4.505995 2.589134 5.989905 6.016349 43 H 7.291746 2.556625 4.508636 5.761144 5.359455 44 H 4.094959 2.295664 6.138470 3.359540 2.079135 45 H 3.531349 3.836594 6.740432 2.705965 2.048109 46 H 4.207356 4.672495 5.544705 2.582347 5.136044 47 H 3.480993 4.401241 6.593743 3.918551 5.940807 48 H 4.619179 3.528289 4.881605 3.307206 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480017 6.441573 0.000000 9 N 9.223915 11.339034 7.628602 0.000000 10 C 1.319563 1.359513 5.767856 10.032221 0.000000 11 C 2.201658 1.320655 5.660846 11.374499 2.088853 12 C 2.435475 3.602588 3.348118 10.005385 3.474940 13 C 3.281372 4.363518 2.969806 10.016465 4.256129 14 C 4.615286 5.856741 2.477469 10.048953 5.712044 15 C 5.708670 6.852990 3.164534 10.350944 6.722455 16 C 4.747665 6.427113 1.301697 8.885679 6.006796 17 C 6.097431 8.073845 2.308073 7.753218 7.414537 18 C 5.302291 7.401660 1.381215 6.860056 6.610108 19 C 8.297526 10.464172 6.488059 1.157923 9.187668 20 C 5.691005 7.916364 2.466483 5.385899 6.925217 21 C 6.608430 8.853029 3.731773 4.830890 7.807089 22 C 7.329967 9.584209 4.877063 3.508247 8.427489 23 C 7.240644 9.462939 5.082482 2.596094 8.245707 24 C 6.413156 8.591661 4.250744 3.508572 7.413259 25 C 5.582407 7.775847 2.869325 4.832122 6.708366 26 C 3.968306 4.256373 4.434238 11.372196 4.565966 27 C 4.311124 4.309577 5.216731 11.585259 4.639789 28 C 5.375116 4.839168 6.565200 12.913987 5.453556 29 C 6.067557 5.298178 7.223697 13.977663 6.132611 30 C 5.829436 5.251075 6.683901 13.809445 6.076239 31 C 4.847104 4.747991 5.348173 12.569015 5.340839 32 H 2.099620 2.152030 6.400529 9.769007 1.080735 33 H 3.229964 2.150778 6.133708 12.302728 3.150000 34 H 3.214218 4.975275 1.978806 8.181422 4.336938 35 H 5.108544 6.101513 3.321214 10.943654 6.142896 36 H 6.973786 8.972798 3.350893 7.706279 8.279915 37 H 6.978766 9.172767 4.068947 5.637100 8.202093 38 H 8.164189 10.401728 5.836395 3.487564 9.234010 39 H 6.664748 8.737949 4.893306 3.488212 7.544004 40 H 5.159328 7.245624 2.520731 5.647924 6.255751 41 H 4.110610 4.391358 4.985258 10.809134 4.449006 42 H 7.004078 6.004904 8.298795 14.987968 6.940476 43 H 6.626213 5.929049 7.431462 14.701825 6.849614 44 H 3.264197 3.971169 4.035029 10.905830 4.128819 45 H 2.521365 4.196576 2.733495 9.136707 3.756066 46 H 5.583210 6.871282 2.968505 9.613245 6.584473 47 H 6.623725 7.853549 3.464657 10.531546 7.699702 48 H 6.029652 6.830782 4.169523 11.308999 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339606 1.550138 0.000000 14 C 4.755017 2.547397 1.559966 0.000000 15 C 5.827211 3.914053 2.551035 1.534591 0.000000 16 C 5.435035 2.956860 2.518808 1.506662 2.483359 17 C 7.216303 4.762605 4.810676 3.914174 4.677910 18 C 6.680769 4.355658 4.268651 3.669759 4.344346 19 C 10.414303 8.933170 8.936963 8.922585 9.255038 20 C 7.407951 5.334013 5.287192 4.936580 5.475554 21 C 8.397078 6.366943 6.524217 6.143362 6.765325 22 C 9.283924 7.446810 7.594083 7.342842 7.879682 23 C 9.285013 7.636582 7.628432 7.536996 7.918515 24 C 8.402318 6.804373 6.607863 6.600026 6.859572 25 C 7.417921 5.607248 5.350876 5.237112 5.548914 26 C 3.205116 2.506558 1.523983 2.531169 3.006515 27 C 3.592673 3.568737 2.536958 3.623767 3.675457 28 C 4.221056 4.698755 3.806972 4.768905 4.683876 29 C 4.521350 5.054382 4.348103 5.121334 5.137504 30 C 4.214370 4.367899 3.843128 4.414494 4.679949 31 C 3.558726 3.090519 2.553833 3.112251 3.643571 32 H 3.132448 4.460836 5.181549 6.618656 7.568239 33 H 1.081515 2.856902 3.537622 4.810544 5.839985 34 H 4.348326 2.645095 1.931028 2.509860 3.072179 35 H 4.877060 2.762445 2.165316 1.092984 2.159909 36 H 8.138844 5.719192 5.868639 4.950109 5.679073 37 H 8.632498 6.514157 6.807196 6.304169 7.042579 38 H 10.122832 8.306504 8.554180 8.274279 8.860765 39 H 8.657213 7.268877 6.957054 7.080300 7.202273 40 H 6.864568 5.126796 4.638963 4.612795 4.771767 41 H 3.905907 3.820643 2.739645 3.875088 3.819096 42 H 5.344991 6.099399 5.431038 6.173129 6.106596 43 H 4.867586 5.044416 4.688194 5.085132 5.397144 44 H 2.736167 1.091211 2.188949 2.810631 4.234436 45 H 3.312050 1.091443 2.178593 2.765426 4.188950 46 H 6.001219 4.198180 2.769846 2.164863 1.091992 47 H 6.785717 4.710427 3.502156 2.169656 1.092018 48 H 5.788074 4.239795 2.812086 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715931 3.024283 2.501933 3.721218 1.401043 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939351 3.765104 2.455015 2.421146 25 C 4.155702 3.758867 2.487235 3.722156 1.400442 26 C 3.861025 6.236349 5.758853 10.319734 6.777573 27 C 4.886776 7.252660 6.585551 10.596690 7.417949 28 C 6.136827 8.537859 7.935595 11.943999 8.799310 29 C 6.574817 8.974336 8.560678 12.968161 9.573894 30 C 5.854476 8.179301 7.946964 12.750421 9.092519 31 C 4.506565 6.813936 6.585653 11.490615 7.752116 32 H 6.802509 8.040184 7.144445 9.017746 7.252868 33 H 5.688179 7.593836 7.199245 11.311108 8.077950 34 H 2.489653 4.245341 3.229475 7.127362 3.830094 35 H 2.120816 4.259075 4.328702 9.803645 5.703611 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818105 2.734917 2.724660 4.588575 2.160809 38 H 6.861881 5.068449 4.649429 2.673530 3.405619 39 H 6.185298 5.879603 4.636446 2.673579 3.405806 40 H 3.776263 4.027375 2.685756 4.597608 2.150683 41 H 4.924989 7.180650 6.337446 9.864251 6.984473 42 H 7.639959 10.041079 9.638794 13.993262 10.647316 43 H 6.488259 8.719939 8.630994 13.624743 9.850618 44 H 3.343066 5.069845 4.941493 9.816788 6.063066 45 H 2.571590 3.923331 3.505728 8.052963 4.429379 46 H 2.756875 4.791202 4.174177 8.554060 5.068720 47 H 2.695096 4.494715 4.395895 9.427047 5.581307 48 H 3.437674 5.711736 5.399213 10.229443 6.521068 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429111 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038303 9.086718 9.048642 7.955521 6.740548 27 C 8.739260 9.657354 9.422895 8.216247 7.123843 28 C 10.121167 11.043247 10.791140 9.566158 8.494220 29 C 10.854877 11.876029 11.752663 10.585993 9.433926 30 C 10.305443 11.423973 11.461897 10.391380 9.153683 31 C 8.942468 10.082141 10.175718 9.154148 7.887161 32 H 8.052833 8.508240 8.217657 7.430075 6.913277 33 H 9.089801 10.064340 10.129005 9.234418 8.167884 34 H 5.155296 6.041804 5.873066 4.756866 3.574014 35 H 6.798173 8.069724 8.394613 7.545769 6.169701 36 H 2.924857 4.245388 5.261170 5.279949 4.283633 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875691 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327036 9.130467 8.762333 7.500606 6.509451 42 H 11.934181 12.945739 12.796260 11.610222 10.478377 43 H 11.013359 12.183942 12.307576 11.286197 10.016486 44 H 7.009641 8.170391 8.489773 7.732884 6.498049 45 H 5.364695 6.456026 6.741555 6.029086 4.846590 46 H 6.425508 7.411193 7.280516 6.125444 4.894036 47 H 6.780655 7.934328 8.076045 7.110873 5.798610 48 H 7.825745 8.926606 8.916052 7.805489 6.523647 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533725 5.463806 6.245560 7.015985 7.070929 33 H 3.044624 3.538557 3.906587 3.883847 3.429605 34 H 3.199762 3.616802 5.002700 5.884061 5.638997 35 H 2.742937 4.022165 4.969706 5.021674 4.065931 36 H 7.287403 8.326648 9.605399 10.008492 9.166983 37 H 8.326601 9.166346 10.530300 11.147912 10.474763 38 H 10.060642 10.676288 12.062410 12.863793 12.365123 39 H 8.192165 8.270670 9.572465 10.686734 10.632399 40 H 5.931077 6.198566 7.549421 8.541078 8.353919 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990336 4.917404 4.969035 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347500 3.694305 4.800453 5.516756 5.290108 47 H 4.007644 4.731055 5.656808 5.990284 5.435596 48 H 2.667870 3.178208 3.938813 4.281177 3.911134 31 32 33 34 35 31 C 0.000000 32 H 6.376777 0.000000 33 H 2.972138 4.165173 0.000000 34 H 4.434431 4.965678 4.924718 0.000000 35 H 2.796609 7.125238 4.720585 3.515378 0.000000 36 H 7.805716 8.861345 8.518341 5.286016 5.201890 37 H 9.093234 8.517855 9.254948 5.684325 6.805403 38 H 11.009688 9.276763 10.904661 7.065842 8.938822 39 H 9.467817 7.465423 9.520257 5.037398 8.088549 40 H 7.143676 6.519230 7.580917 2.783246 5.628338 41 H 3.371838 5.125043 4.127382 3.185704 4.516307 42 H 3.388287 7.774444 4.645859 6.937068 6.028441 43 H 2.134542 7.864234 3.942685 6.556791 4.534061 44 H 2.799573 5.165052 2.694553 3.631019 2.580165 45 H 4.099089 4.604308 3.798730 2.525938 3.094539 46 H 4.288561 7.319555 6.176978 2.624391 3.062927 47 H 4.442126 8.545723 6.759412 3.894360 2.514835 48 H 3.111804 7.776611 5.647069 3.725743 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304732 0.000000 38 H 4.709157 2.464212 0.000000 39 H 6.294363 4.960114 4.302248 0.000000 40 H 4.753637 4.298166 4.959714 2.479219 0.000000 41 H 8.257425 8.866802 10.172385 7.450301 5.536646 42 H 11.070701 12.230998 13.937842 11.671964 9.566206 43 H 9.655726 11.096967 13.091869 11.581477 9.261035 44 H 5.955907 7.009110 8.972999 8.261286 6.070345 45 H 4.829093 5.474509 7.277486 6.600849 4.538124 46 H 5.804382 6.861114 8.438409 6.353600 4.009420 47 H 5.388463 6.968929 8.867619 7.527664 5.133155 48 H 6.710677 8.105499 9.918313 8.071029 5.680827 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966340 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522792 6.479780 6.126903 4.755448 4.377552 47 H 4.896041 6.910785 6.020248 4.915510 4.848514 48 H 3.518274 5.183742 4.622186 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359049 0.0722507 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941125904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000007 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2747. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1636 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1114. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000002934 -0.000001253 2 9 -0.000001047 -0.000001329 -0.000000276 3 9 0.000001020 0.000002941 0.000000941 4 8 0.000000378 0.000000925 0.000000252 5 7 -0.000002116 0.000000787 0.000001005 6 7 -0.000002048 0.000001397 0.000001094 7 7 -0.000002966 0.000002253 0.000001810 8 7 0.000000653 -0.000001032 -0.000000683 9 7 0.000001233 0.000001221 0.000000105 10 6 -0.000002659 0.000002245 0.000001719 11 6 -0.000002445 0.000001031 0.000001006 12 6 -0.000001341 -0.000000254 0.000000295 13 6 -0.000000030 0.000000002 0.000000014 14 6 0.000000498 -0.000001207 -0.000000553 15 6 0.000001895 -0.000000850 -0.000000881 16 6 0.000000220 -0.000001422 -0.000000811 17 6 0.000000073 -0.000002623 -0.000001119 18 6 0.000000428 -0.000001455 -0.000000685 19 6 0.000001296 0.000000720 0.000000125 20 6 0.000000624 -0.000000958 -0.000000478 21 6 0.000000212 -0.000001363 -0.000000640 22 6 0.000000381 -0.000000887 -0.000000485 23 6 0.000000852 0.000000225 -0.000000194 24 6 0.000001363 0.000000700 -0.000000184 25 6 0.000001226 0.000000075 -0.000000298 26 6 0.000000017 0.000000414 0.000000220 27 6 0.000000516 0.000001509 0.000000462 28 6 0.000000568 0.000001841 0.000000594 29 6 0.000000061 0.000001195 0.000000498 30 6 -0.000000443 0.000000092 0.000000111 31 6 -0.000000423 -0.000000264 0.000000038 32 1 -0.000002831 0.000002968 0.000002030 33 1 -0.000002602 0.000000801 0.000001057 34 1 0.000000531 0.000000542 0.000000074 35 1 0.000000123 -0.000001788 -0.000000759 36 1 0.000000065 -0.000003330 -0.000001351 37 1 -0.000000282 -0.000002228 -0.000000877 38 1 0.000000053 -0.000001274 -0.000000546 39 1 0.000001823 0.000001534 0.000000131 40 1 0.000001499 0.000000569 -0.000000233 41 1 0.000000872 0.000002055 0.000000610 42 1 0.000000130 0.000001513 0.000000589 43 1 -0.000000823 -0.000000468 0.000000036 44 1 -0.000001861 -0.000000897 0.000000147 45 1 -0.000001484 -0.000000565 0.000000205 46 1 0.000002264 -0.000000192 -0.000000729 47 1 0.000002304 -0.000001624 -0.000001322 48 1 0.000001966 -0.000000611 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000085 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 3.05D-11 DEPred=-1.40D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.23378607D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35832 0.64168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 -0.00000 0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 -0.00000 -0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 0.00000 0.00000 1.84151 R7 2.54757 -0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 -0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 -0.00000 -0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 -0.00000 -0.00000 -0.00000 2.58330 R30 2.04067 0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 0.00000 0.00000 -0.00000 0.00000 2.71775 R33 2.64759 -0.00000 -0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 0.00000 -0.00000 0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64564 0.00000 0.00000 -0.00000 0.00000 2.64564 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 -0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 -0.00000 -0.00000 2.61681 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 -0.00000 0.00000 1.86868 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11150 0.00000 -0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 -0.00000 0.00000 -0.00000 -0.00000 2.25561 A6 1.79080 -0.00000 -0.00000 0.00000 -0.00000 1.79080 A7 1.78716 -0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 -0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 -0.00000 -0.00000 2.00627 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15266 -0.00000 0.00000 -0.00000 0.00000 2.15266 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 -0.00000 -0.00000 0.00000 -0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 -0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 -0.00000 0.00000 0.00000 1.85966 A18 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 -0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86730 -0.00000 0.00000 -0.00000 0.00000 1.86730 A24 1.91957 -0.00000 -0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93810 0.00000 -0.00000 -0.00000 -0.00000 1.93810 A28 1.92738 -0.00000 -0.00000 0.00000 -0.00000 1.92738 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 -0.00000 0.00000 1.91762 A34 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 -0.00000 -0.00000 0.00000 -0.00000 1.89984 A37 1.89908 -0.00000 0.00000 0.00000 0.00000 1.89908 A38 1.89383 0.00000 0.00000 0.00000 0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 -0.00000 0.00000 2.13701 A41 2.15807 -0.00000 -0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 -0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 -0.00000 -0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.792049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963090 7.947283 6.664781 2 9 0 -2.011662 10.803100 2.889796 3 9 0 2.350222 9.529760 -0.057554 4 8 0 1.107020 8.410651 4.441989 5 7 0 1.134260 11.170511 5.057577 6 7 0 2.182639 10.901172 5.861181 7 7 0 2.702103 12.555172 4.412914 8 7 0 -0.483039 7.355957 6.490643 9 7 0 3.712679 4.225257 12.039537 10 6 0 3.095575 11.755637 5.439656 11 6 0 1.462581 12.152684 4.199094 12 6 0 -0.086722 10.392875 5.137875 13 6 0 -0.045011 9.172777 4.182601 14 6 0 -1.330239 8.307889 4.366042 15 6 0 -1.303543 7.079313 3.446879 16 6 0 -1.463224 7.860759 5.798669 17 6 0 -2.194736 7.255817 8.035722 18 6 0 -0.876004 7.013130 7.769628 19 6 0 2.938094 4.698515 11.320628 20 6 0 0.107482 6.424509 8.696822 21 6 0 -0.143010 6.372108 10.074293 22 6 0 0.779587 5.803973 10.938435 23 6 0 1.975786 5.285945 10.427754 24 6 0 2.242447 5.340407 9.055424 25 6 0 1.310218 5.907630 8.199329 26 6 0 0.060973 9.664508 2.744028 27 6 0 1.175174 9.353301 1.965686 28 6 0 1.265664 9.842699 0.671708 29 6 0 0.286411 10.641221 0.103406 30 6 0 -0.830065 10.957738 0.870919 31 6 0 -0.920385 10.467541 2.162856 32 1 0 4.075930 11.808331 5.891447 33 1 0 0.775112 12.536827 3.457815 34 1 0 0.974034 7.975472 5.303707 35 1 0 -2.195516 8.928160 4.118710 36 1 0 -2.751262 7.051251 8.938255 37 1 0 -1.057127 6.792653 10.479306 38 1 0 0.584373 5.766537 12.004069 39 1 0 3.171473 4.937687 8.668015 40 1 0 1.505882 5.947313 7.134069 41 1 0 1.965537 8.736529 2.373447 42 1 0 0.399745 11.002913 -0.911412 43 1 0 -1.629379 11.578545 0.483788 44 1 0 -0.934938 11.038162 4.903621 45 1 0 -0.171347 10.052814 6.171531 46 1 0 -0.415583 6.478924 3.655461 47 1 0 -2.191383 6.465090 3.611106 48 1 0 -1.283090 7.385960 2.398710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828190 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660613 4.226025 4.800400 0.000000 5 N 5.455326 3.838111 5.507740 2.827812 0.000000 6 N 5.987467 5.141100 6.077852 3.061660 1.348118 7 N 7.641856 5.254448 5.409439 4.440967 2.188837 8 N 2.555513 5.213979 7.458665 2.799581 4.384080 9 N 9.343842 12.639377 13.279069 9.057027 10.180008 10 C 7.260297 5.787312 5.977407 4.017290 2.082093 11 C 6.584191 3.950444 5.078060 3.766727 1.345158 12 C 4.072574 2.987899 5.803116 2.416296 1.449815 13 C 4.022218 2.863042 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723220 3.831235 5.624566 2.928057 5.027438 16 C 1.734139 4.173690 7.184935 2.957890 4.272072 17 C 1.716966 6.252782 9.556599 5.014993 5.939393 18 C 2.539540 6.282225 8.832143 4.118086 5.355390 19 C 8.188735 11.525839 12.375361 8.027980 9.185116 20 C 3.984525 7.575247 9.555709 4.800775 6.068188 21 C 4.696679 8.645377 10.901436 6.118912 7.058578 22 C 6.071699 9.877395 11.715808 7.007553 7.969317 23 C 6.755382 10.156749 11.317767 6.807932 8.010936 24 C 6.293536 9.271107 10.030387 5.656799 7.155485 25 C 4.977568 7.949317 9.076208 4.519293 6.131841 26 C 5.240813 2.369273 3.620454 2.355725 2.961841 27 C 6.417446 3.621024 2.346354 2.650530 3.586603 28 C 7.575744 4.072242 1.343883 4.036205 4.584343 29 C 7.801808 3.615427 2.349590 4.946932 5.053989 30 C 6.868878 2.344345 3.607688 4.795048 4.629466 31 C 5.549025 1.353487 4.062822 3.679078 3.618722 32 H 8.065577 6.861427 6.600043 4.739155 3.123391 33 H 6.732214 3.330850 4.886844 4.254889 2.134255 34 H 4.165845 4.768314 5.749159 0.974487 3.208509 35 H 2.834391 2.249317 6.202164 3.358433 4.122745 36 H 2.452841 7.155923 10.634507 6.078710 6.864783 37 H 4.417744 8.636867 11.407331 6.614427 7.304996 38 H 6.771126 10.732024 12.757854 8.028049 8.818110 39 H 7.120638 9.729120 9.894299 5.846602 7.485559 40 H 4.918519 7.346131 8.078755 3.670753 5.633092 41 H 6.582539 4.511701 2.585917 2.263208 3.717505 42 H 8.834265 4.505995 2.589134 5.989904 6.016347 43 H 7.291744 2.556625 4.508636 5.761144 5.359454 44 H 4.094950 2.295665 6.138470 3.359540 2.079135 45 H 3.531343 3.836596 6.740431 2.705964 2.048109 46 H 4.207360 4.672495 5.544706 2.582347 5.136043 47 H 3.481000 4.401241 6.593744 3.918551 5.940806 48 H 4.619183 3.528290 4.881606 3.307205 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480024 6.441578 0.000000 9 N 9.223933 11.339054 7.628602 0.000000 10 C 1.319563 1.359513 5.767863 10.032242 0.000000 11 C 2.201658 1.320655 5.660850 11.374515 2.088853 12 C 2.435474 3.602588 3.348122 10.005393 3.474939 13 C 3.281373 4.363517 2.969808 10.016468 4.256129 14 C 4.615287 5.856740 2.477469 10.048952 5.712044 15 C 5.708671 6.852989 3.164531 10.350937 6.722455 16 C 4.747666 6.427113 1.301697 8.885679 6.006797 17 C 6.097430 8.073843 2.308073 7.753218 7.414535 18 C 5.302296 7.401663 1.381215 6.860056 6.610112 19 C 8.297543 10.464190 6.488059 1.157923 9.187688 20 C 5.691014 7.916373 2.466482 5.385899 6.925226 21 C 6.608432 8.853031 3.731773 4.830890 7.807092 22 C 7.329973 9.584215 4.877063 3.508247 8.427495 23 C 7.240660 9.462955 5.082482 2.596094 8.245724 24 C 6.413179 8.591683 4.250744 3.508572 7.413284 25 C 5.582429 7.775866 2.869325 4.832122 6.708389 26 C 3.968305 4.256370 4.434239 11.372198 4.565965 27 C 4.311122 4.309573 5.216732 11.585260 4.639787 28 C 5.375114 4.839163 6.565200 12.913988 5.453553 29 C 6.067555 5.298173 7.223697 13.977666 6.132608 30 C 5.829435 5.251071 6.683902 13.809448 6.076237 31 C 4.847103 4.747988 5.348174 12.569019 5.340837 32 H 2.099620 2.152030 6.400537 9.769032 1.080735 33 H 3.229964 2.150778 6.133710 12.302742 3.150000 34 H 3.214222 4.975278 1.978807 8.181424 4.336942 35 H 5.108545 6.101512 3.321215 10.943655 6.142896 36 H 6.973783 8.972795 3.350893 7.706279 8.279912 37 H 6.978760 9.172761 4.068946 5.637100 8.202086 38 H 8.164190 10.401730 5.836394 3.487564 9.234012 39 H 6.664778 8.737979 4.893306 3.488212 7.544038 40 H 5.159357 7.245650 2.520731 5.647924 6.255781 41 H 4.110609 4.391355 4.985259 10.809134 4.449004 42 H 7.004076 6.004899 8.298795 14.987970 6.940472 43 H 6.626212 5.929045 7.431463 14.701829 6.849612 44 H 3.264196 3.971169 4.035032 10.905839 4.128819 45 H 2.521365 4.196576 2.733500 9.136716 3.756066 46 H 5.583211 6.871281 2.968500 9.613236 6.584473 47 H 6.623726 7.853548 3.464652 10.531536 7.699702 48 H 6.029652 6.830779 4.169520 11.308992 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755015 2.547397 1.559966 0.000000 15 C 5.827209 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216300 4.762602 4.810675 3.914174 4.677912 18 C 6.680772 4.355659 4.268652 3.669759 4.344344 19 C 10.414318 8.933178 8.936966 8.922584 9.255031 20 C 7.407957 5.334018 5.287194 4.936579 5.475551 21 C 8.397079 6.366942 6.524215 6.143362 6.765323 22 C 9.283928 7.446812 7.594083 7.342841 7.879679 23 C 9.285025 7.636589 7.628435 7.536996 7.918509 24 C 8.402336 6.804384 6.607869 6.600026 6.859564 25 C 7.417937 5.607259 5.350881 5.237112 5.548906 26 C 3.205112 2.506558 1.523983 2.531169 3.006515 27 C 3.592668 3.568736 2.536957 3.623768 3.675458 28 C 4.221050 4.698754 3.806972 4.768906 4.683877 29 C 4.521345 5.054382 4.348103 5.121334 5.137505 30 C 4.214366 4.367900 3.843128 4.414494 4.679950 31 C 3.558722 3.090519 2.553833 3.112251 3.643571 32 H 3.132448 4.460835 5.181549 6.618657 7.568239 33 H 1.081515 2.856902 3.537619 4.810540 5.839981 34 H 4.348327 2.645097 1.931028 2.509859 3.072176 35 H 4.877058 2.762445 2.165316 1.092984 2.159909 36 H 8.138841 5.719188 5.868638 4.950109 5.679075 37 H 8.632492 6.514151 6.807192 6.304167 7.042579 38 H 10.122833 8.306503 8.554178 8.274278 8.860762 39 H 8.657237 7.268893 6.957061 7.080300 7.202263 40 H 6.864589 5.126812 4.638971 4.612795 4.771757 41 H 3.905902 3.820643 2.739645 3.875088 3.819097 42 H 5.344985 6.099399 5.431038 6.173129 6.106597 43 H 4.867583 5.044416 4.688194 5.085132 5.397144 44 H 2.736168 1.091211 2.188950 2.810631 4.234436 45 H 3.312051 1.091443 2.178593 2.765427 4.188950 46 H 6.001216 4.198180 2.769846 2.164863 1.091992 47 H 6.785714 4.710427 3.502155 2.169656 1.092018 48 H 5.788070 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024283 2.501933 3.721219 1.401042 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722156 1.400442 26 C 3.861025 6.236348 5.758853 10.319737 6.777574 27 C 4.886776 7.252659 6.585551 10.596691 7.417950 28 C 6.136827 8.537859 7.935595 11.944001 8.799310 29 C 6.574816 8.974335 8.560678 12.968162 9.573895 30 C 5.854476 8.179300 7.946964 12.750424 9.092520 31 C 4.506565 6.813934 6.585653 11.490618 7.752118 32 H 6.802511 8.040183 7.144450 9.017769 7.252879 33 H 5.688177 7.593833 7.199246 11.311121 8.077955 34 H 2.489653 4.245340 3.229475 7.127364 3.830095 35 H 2.120816 4.259075 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734918 2.724660 4.588576 2.160809 38 H 6.861881 5.068450 4.649429 2.673530 3.405619 39 H 6.185298 5.879602 4.636446 2.673579 3.405806 40 H 3.776263 4.027373 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337446 9.864252 6.984474 42 H 7.639959 10.041079 9.638794 13.993264 10.647317 43 H 6.488258 8.719938 8.630994 13.624747 9.850619 44 H 3.343065 5.069840 4.941493 9.816795 6.063069 45 H 2.571590 3.923328 3.505729 8.052971 4.429383 46 H 2.756875 4.791204 4.174174 8.554051 5.068715 47 H 2.695096 4.494718 4.395893 9.427038 5.581302 48 H 3.437674 5.711737 5.399211 10.229437 6.521065 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038301 9.086718 9.048644 7.955526 6.740552 27 C 8.739258 9.657352 9.422896 8.216251 7.123846 28 C 10.121165 11.043246 10.791141 9.566161 8.494223 29 C 10.854875 11.876028 11.752665 10.585997 9.433929 30 C 10.305442 11.423973 11.461899 10.391384 9.153687 31 C 8.942467 10.082141 10.175721 9.154152 7.887165 32 H 8.052836 8.508248 8.217677 7.430104 6.913302 33 H 9.089801 10.064344 10.129016 9.234433 8.167897 34 H 5.155294 6.041803 5.873068 4.756871 3.574019 35 H 6.798173 8.069724 8.394614 7.545770 6.169702 36 H 2.924858 4.245388 5.261169 5.279948 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327033 9.130465 8.762334 7.500609 6.509455 42 H 11.934180 12.945738 12.796262 11.610226 10.478380 43 H 11.013358 12.183942 12.307579 11.286201 10.016490 44 H 7.009640 8.170392 8.489780 7.732894 6.498059 45 H 5.364695 6.456029 6.741562 6.029098 4.846602 46 H 6.425505 7.411188 7.280508 6.125434 4.894027 47 H 6.780654 7.934324 8.076037 7.110862 5.798599 48 H 7.825743 8.926602 8.916046 7.805481 6.523640 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533724 5.463805 6.245557 7.015983 7.070927 33 H 3.044618 3.538549 3.906579 3.883839 3.429599 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022165 4.969706 5.021673 4.065930 36 H 7.287402 8.326647 9.605398 10.008491 9.166982 37 H 8.326597 9.166341 10.530295 11.147909 10.474760 38 H 10.060640 10.676285 12.062407 12.863791 12.365122 39 H 8.192171 8.270676 9.572470 10.686740 10.632405 40 H 5.931084 6.198573 7.549427 8.541083 8.353925 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746380 3.990337 4.917405 4.969036 4.034868 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347501 3.694306 4.800454 5.516757 5.290108 47 H 4.007644 4.731055 5.656809 5.990284 5.435596 48 H 2.667871 3.178208 3.938813 4.281178 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376776 0.000000 33 H 2.972132 4.165173 0.000000 34 H 4.434431 4.965683 4.924718 0.000000 35 H 2.796608 7.125238 4.720582 3.515378 0.000000 36 H 7.805715 8.861343 8.518338 5.286015 5.201890 37 H 9.093231 8.517849 9.254943 5.684321 6.805403 38 H 11.009687 9.276766 10.904663 7.065839 8.938822 39 H 9.467824 7.465462 9.520276 5.037405 8.088550 40 H 7.143682 6.519263 7.580934 2.783257 5.628338 41 H 3.371838 5.125042 4.127375 3.185704 4.516307 42 H 3.388287 7.774441 4.645851 6.937068 6.028441 43 H 2.134542 7.864231 3.942679 6.556791 4.534061 44 H 2.799574 5.165052 2.694555 3.631020 2.580165 45 H 4.099089 4.604308 3.798731 2.525939 3.094541 46 H 4.288562 7.319556 6.176974 2.624387 3.062927 47 H 4.442126 8.545724 6.759407 3.894357 2.514835 48 H 3.111804 7.776611 5.647064 3.725740 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304735 0.000000 38 H 4.709158 2.464212 0.000000 39 H 6.294361 4.960114 4.302248 0.000000 40 H 4.753635 4.298165 4.959714 2.479219 0.000000 41 H 8.257424 8.866798 10.172382 7.450307 5.536653 42 H 11.070701 12.230994 13.937840 11.671969 9.566211 43 H 9.655725 11.096964 13.091868 11.581483 9.261041 44 H 5.955901 7.009104 8.972998 8.261300 6.070358 45 H 4.829089 5.474503 7.277485 6.600865 4.538141 46 H 5.804383 6.861112 8.438404 6.353588 4.009408 47 H 5.388466 6.968931 8.867617 7.527650 5.133140 48 H 6.710679 8.105498 9.918310 8.071020 5.680818 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484646 5.966341 4.506572 0.000000 45 H 4.552398 7.169164 6.066641 1.778082 0.000000 46 H 3.522793 6.479781 6.126903 4.755448 4.377551 47 H 4.896041 6.910785 6.020248 4.915510 4.848514 48 H 3.518274 5.183743 4.622187 4.442338 4.752080 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940678655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2567 462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3024 2459. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 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 0.000000164 -0.000002995 -0.000001291 2 9 -0.000001029 -0.000001299 -0.000000236 3 9 0.000001027 0.000002913 0.000000912 4 8 0.000000396 0.000000802 0.000000297 5 7 -0.000002042 0.000000629 0.000000889 6 7 -0.000002078 0.000001498 0.000001209 7 7 -0.000002848 0.000002173 0.000001699 8 7 0.000000615 -0.000000875 -0.000000604 9 7 0.000001283 0.000001240 0.000000144 10 6 -0.000002614 0.000002203 0.000001663 11 6 -0.000002588 0.000001292 0.000001262 12 6 -0.000001427 -0.000000327 0.000000259 13 6 -0.000000069 0.000000075 0.000000068 14 6 0.000000560 -0.000001143 -0.000000569 15 6 0.000001877 -0.000000887 -0.000000879 16 6 0.000000315 -0.000001495 -0.000000794 17 6 0.000000113 -0.000002624 -0.000001116 18 6 0.000000427 -0.000001534 -0.000000753 19 6 0.000001130 0.000000782 -0.000000014 20 6 0.000000615 -0.000000938 -0.000000570 21 6 0.000000201 -0.000001466 -0.000000568 22 6 0.000000448 -0.000000954 -0.000000489 23 6 0.000000902 0.000000225 -0.000000167 24 6 0.000001360 0.000000757 -0.000000076 25 6 0.000001295 0.000000116 -0.000000288 26 6 -0.000000007 0.000000368 0.000000190 27 6 0.000000514 0.000001491 0.000000441 28 6 0.000000511 0.000001873 0.000000626 29 6 0.000000086 0.000001191 0.000000482 30 6 -0.000000394 0.000000124 0.000000086 31 6 -0.000000434 -0.000000309 0.000000040 32 1 -0.000002825 0.000002953 0.000002010 33 1 -0.000002601 0.000000834 0.000001062 34 1 0.000000530 0.000000588 0.000000031 35 1 0.000000114 -0.000001773 -0.000000761 36 1 0.000000047 -0.000003332 -0.000001351 37 1 -0.000000315 -0.000002278 -0.000000872 38 1 0.000000029 -0.000001309 -0.000000579 39 1 0.000001844 0.000001587 0.000000129 40 1 0.000001522 0.000000591 -0.000000208 41 1 0.000000854 0.000002044 0.000000602 42 1 0.000000127 0.000001514 0.000000607 43 1 -0.000000823 -0.000000448 0.000000045 44 1 -0.000001840 -0.000000903 0.000000151 45 1 -0.000001488 -0.000000548 0.000000152 46 1 0.000002254 -0.000000186 -0.000000735 47 1 0.000002302 -0.000001627 -0.000001328 48 1 0.000001965 -0.000000613 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000025 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 8.19D-12 DEPred=-1.79D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.22618392D-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: 0.87557 0.12443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 -0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 0.00000 0.00000 2.54757 R8 2.54198 0.00000 0.00000 0.00000 0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49568 0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 -0.00000 -0.00000 -0.00000 -0.00000 2.45985 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 -0.00000 0.00000 0.00000 0.00000 2.18816 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92934 R19 2.06209 -0.00000 -0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06253 R21 2.94791 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 0.00000 0.00000 0.00000 0.00000 2.04067 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00000 -0.00000 2.71775 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64645 0.00000 0.00000 0.00000 0.00000 2.64645 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64564 -0.00000 -0.00000 -0.00000 -0.00000 2.64564 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64384 -0.00000 -0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61817 -0.00000 -0.00000 -0.00000 -0.00000 2.61817 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.036331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963091 7.947285 6.664782 2 9 0 -2.011662 10.803100 2.889796 3 9 0 2.350221 9.529758 -0.057555 4 8 0 1.107019 8.410651 4.441988 5 7 0 1.134261 11.170510 5.057579 6 7 0 2.182638 10.901170 5.861185 7 7 0 2.702106 12.555169 4.412918 8 7 0 -0.483040 7.355958 6.490642 9 7 0 3.712681 4.225259 12.039536 10 6 0 3.095576 11.755633 5.439660 11 6 0 1.462584 12.152683 4.199097 12 6 0 -0.086722 10.392875 5.137874 13 6 0 -0.045012 9.172777 4.182601 14 6 0 -1.330240 8.307889 4.366041 15 6 0 -1.303544 7.079313 3.446879 16 6 0 -1.463225 7.860760 5.798669 17 6 0 -2.194736 7.255819 8.035722 18 6 0 -0.876004 7.013130 7.769628 19 6 0 2.938095 4.698517 11.320626 20 6 0 0.107482 6.424510 8.696821 21 6 0 -0.143011 6.372106 10.074292 22 6 0 0.779587 5.803971 10.938434 23 6 0 1.975787 5.285946 10.427753 24 6 0 2.242449 5.340412 9.055423 25 6 0 1.310219 5.907635 8.199328 26 6 0 0.060973 9.664508 2.744028 27 6 0 1.175173 9.353300 1.965685 28 6 0 1.265663 9.842698 0.671707 29 6 0 0.286411 10.641220 0.103405 30 6 0 -0.830065 10.957737 0.870918 31 6 0 -0.920385 10.467541 2.162855 32 1 0 4.075929 11.808326 5.891454 33 1 0 0.775116 12.536827 3.457816 34 1 0 0.974033 7.975473 5.303707 35 1 0 -2.195517 8.928160 4.118709 36 1 0 -2.751262 7.051254 8.938256 37 1 0 -1.057130 6.792647 10.479305 38 1 0 0.584372 5.766532 12.004068 39 1 0 3.171477 4.937695 8.668014 40 1 0 1.505885 5.947320 7.134069 41 1 0 1.965536 8.736528 2.373446 42 1 0 0.399744 11.002912 -0.911413 43 1 0 -1.629379 11.578544 0.483787 44 1 0 -0.934938 11.038163 4.903619 45 1 0 -0.171350 10.052815 6.171530 46 1 0 -0.415585 6.478923 3.655461 47 1 0 -2.191385 6.465090 3.611105 48 1 0 -1.283091 7.385960 2.398710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828190 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660613 4.226025 4.800401 0.000000 5 N 5.455325 3.838112 5.507742 2.827811 0.000000 6 N 5.987464 5.141101 6.077856 3.061660 1.348118 7 N 7.641855 5.254452 5.409443 4.440966 2.188837 8 N 2.555512 5.213979 7.458664 2.799580 4.384078 9 N 9.343842 12.639377 13.279067 9.057025 10.180004 10 C 7.260295 5.787314 5.977412 4.017290 2.082093 11 C 6.584191 3.950447 5.078063 3.766726 1.345158 12 C 4.072573 2.987898 5.803116 2.416296 1.449815 13 C 4.022218 2.863042 4.882981 1.405451 2.479356 14 C 2.842612 2.978207 5.882769 2.440606 3.840129 15 C 3.723220 3.831235 5.624566 2.928056 5.027438 16 C 1.734139 4.173690 7.184935 2.957890 4.272071 17 C 1.716966 6.252782 9.556599 5.014992 5.939391 18 C 2.539539 6.282225 8.832142 4.118085 5.355388 19 C 8.188735 11.525838 12.375359 8.027979 9.185112 20 C 3.984525 7.575247 9.555708 4.800774 6.068186 21 C 4.696680 8.645378 10.901436 6.118913 7.058578 22 C 6.071700 9.877396 11.715808 7.007553 7.969316 23 C 6.755382 10.156748 11.317766 6.807930 8.010932 24 C 6.293536 9.271105 10.030384 5.656797 7.155479 25 C 4.977568 7.949315 9.076205 4.519290 6.131835 26 C 5.240813 2.369273 3.620454 2.355725 2.961842 27 C 6.417446 3.621024 2.346354 2.650530 3.586604 28 C 7.575744 4.072242 1.343883 4.036205 4.584346 29 C 7.801808 3.615427 2.349590 4.946932 5.053991 30 C 6.868878 2.344345 3.607688 4.795048 4.629469 31 C 5.549025 1.353487 4.062822 3.679077 3.618724 32 H 8.065574 6.861429 6.600049 4.739154 3.123391 33 H 6.732215 3.330855 4.886845 4.254889 2.134255 34 H 4.165845 4.768314 5.749159 0.974487 3.208507 35 H 2.834391 2.249318 6.202164 3.358433 4.122746 36 H 2.452841 7.155922 10.634507 6.078710 6.864780 37 H 4.417744 8.636870 11.407333 6.614429 7.304998 38 H 6.771126 10.732025 12.757854 8.028049 8.818110 39 H 7.120638 9.729117 9.894295 5.846598 7.485552 40 H 4.918519 7.346128 8.078751 3.670748 5.633083 41 H 6.582539 4.511700 2.585917 2.263209 3.717507 42 H 8.834265 4.505995 2.589134 5.989904 6.016350 43 H 7.291744 2.556625 4.508636 5.761144 5.359456 44 H 4.094951 2.295664 6.138469 3.359540 2.079135 45 H 3.531341 3.836594 6.740432 2.705965 2.048109 46 H 4.207361 4.672495 5.544706 2.582347 5.136043 47 H 3.481001 4.401241 6.593743 3.918551 5.940806 48 H 4.619183 3.528290 4.881605 3.307205 5.218812 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480021 6.441576 0.000000 9 N 9.223927 11.339046 7.628602 0.000000 10 C 1.319563 1.359513 5.767859 10.032234 0.000000 11 C 2.201658 1.320655 5.660849 11.374510 2.088853 12 C 2.435475 3.602588 3.348121 10.005393 3.474940 13 C 3.281373 4.363517 2.969808 10.016467 4.256129 14 C 4.615287 5.856740 2.477468 10.048952 5.712044 15 C 5.708671 6.852989 3.164531 10.350937 6.722455 16 C 4.747664 6.427112 1.301697 8.885679 6.006795 17 C 6.097425 8.073840 2.308073 7.753218 7.414531 18 C 5.302291 7.401660 1.381215 6.860056 6.610108 19 C 8.297537 10.464182 6.488059 1.157923 9.187679 20 C 5.691009 7.916368 2.466483 5.385899 6.925220 21 C 6.608429 8.853029 3.731773 4.830890 7.807088 22 C 7.329969 9.584212 4.877063 3.508247 8.427491 23 C 7.240654 9.462948 5.082482 2.596094 8.245717 24 C 6.413171 8.591674 4.250743 3.508572 7.413274 25 C 5.582420 7.775857 2.869325 4.832122 6.708379 26 C 3.968307 4.256373 4.434239 11.372197 4.565967 27 C 4.311125 4.309575 5.216731 11.585259 4.639790 28 C 5.375117 4.839167 6.565200 12.913986 5.453557 29 C 6.067559 5.298178 7.223697 13.977664 6.132613 30 C 5.829438 5.251075 6.683902 13.809447 6.076241 31 C 4.847105 4.747991 5.348174 12.569018 5.340841 32 H 2.099620 2.152030 6.400533 9.769021 1.080735 33 H 3.229964 2.150778 6.133710 12.302738 3.150000 34 H 3.214220 4.975275 1.978807 8.181423 4.336939 35 H 5.108545 6.101514 3.321214 10.943655 6.142897 36 H 6.973778 8.972791 3.350893 7.706279 8.279907 37 H 6.978759 9.172762 4.068947 5.637100 8.202086 38 H 8.164188 10.401728 5.836395 3.487564 9.234009 39 H 6.664768 8.737967 4.893305 3.488212 7.544025 40 H 5.159346 7.245639 2.520730 5.647924 6.255768 41 H 4.110612 4.391356 4.985258 10.809133 4.449007 42 H 7.004080 6.004904 8.298795 14.987968 6.940478 43 H 6.626214 5.929050 7.431463 14.701828 6.849616 44 H 3.264196 3.971169 4.035033 10.905839 4.128819 45 H 2.521365 4.196575 2.733500 9.136717 3.756066 46 H 5.583210 6.871281 2.968500 9.613235 6.584473 47 H 6.623725 7.853549 3.464653 10.531537 7.699702 48 H 6.029653 6.830780 4.169520 11.308992 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339604 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216298 4.762601 4.810675 3.914175 4.677912 18 C 6.680770 4.355659 4.268651 3.669759 4.344345 19 C 10.414313 8.933178 8.936965 8.922584 9.255031 20 C 7.407954 5.334017 5.287193 4.936579 5.475551 21 C 8.397079 6.366944 6.524216 6.143362 6.765323 22 C 9.283927 7.446813 7.594084 7.342842 7.879679 23 C 9.285021 7.636588 7.628434 7.536995 7.918509 24 C 8.402329 6.804382 6.607866 6.600025 6.859564 25 C 7.417930 5.607256 5.350879 5.237111 5.548907 26 C 3.205114 2.506558 1.523983 2.531169 3.006515 27 C 3.592670 3.568736 2.536958 3.623767 3.675458 28 C 4.221053 4.698755 3.806972 4.768905 4.683876 29 C 4.521349 5.054382 4.348103 5.121334 5.137504 30 C 4.214370 4.367900 3.843128 4.414494 4.679950 31 C 3.558726 3.090519 2.553833 3.112251 3.643571 32 H 3.132448 4.460836 5.181550 6.618657 7.568239 33 H 1.081515 2.856902 3.537620 4.810542 5.839983 34 H 4.348325 2.645097 1.931028 2.509859 3.072176 35 H 4.877060 2.762445 2.165316 1.092984 2.159909 36 H 8.138839 5.719187 5.868637 4.950109 5.679075 37 H 8.632494 6.514155 6.807194 6.304169 7.042579 38 H 10.122833 8.306505 8.554179 8.274278 8.860762 39 H 8.657228 7.268889 6.957058 7.080299 7.202263 40 H 6.864580 5.126807 4.638967 4.612794 4.771757 41 H 3.905903 3.820643 2.739645 3.875088 3.819096 42 H 5.344990 6.099399 5.431038 6.173129 6.106596 43 H 4.867587 5.044416 4.688194 5.085132 5.397144 44 H 2.736168 1.091211 2.188949 2.810632 4.234436 45 H 3.312051 1.091443 2.178593 2.765426 4.188950 46 H 6.001217 4.198180 2.769846 2.164863 1.091992 47 H 6.785716 4.710427 3.502155 2.169656 1.092018 48 H 5.788072 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430118 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535416 1.474247 4.227976 0.000000 21 C 4.715932 3.024283 2.501933 3.721219 1.401043 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195717 4.263978 1.438170 2.789806 24 C 5.539912 4.939351 3.765104 2.455015 2.421146 25 C 4.155701 3.758867 2.487234 3.722156 1.400442 26 C 3.861025 6.236348 5.758852 10.319736 6.777573 27 C 4.886776 7.252659 6.585550 10.596690 7.417949 28 C 6.136827 8.537858 7.935595 11.943999 8.799310 29 C 6.574816 8.974335 8.560678 12.968161 9.573894 30 C 5.854476 8.179300 7.946964 12.750423 9.092519 31 C 4.506564 6.813934 6.585653 11.490617 7.752117 32 H 6.802508 8.040178 7.144444 9.017759 7.252871 33 H 5.688178 7.593833 7.199246 11.311117 8.077953 34 H 2.489653 4.245339 3.229474 7.127363 3.830094 35 H 2.120816 4.259075 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818105 2.734917 2.724660 4.588576 2.160809 38 H 6.861882 5.068449 4.649429 2.673530 3.405619 39 H 6.185298 5.879603 4.636446 2.673579 3.405806 40 H 3.776262 4.027374 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337446 9.864250 6.984473 42 H 7.639958 10.041079 9.638794 13.993263 10.647316 43 H 6.488258 8.719938 8.630994 13.624746 9.850619 44 H 3.343066 5.069841 4.941494 9.816796 6.063070 45 H 2.571589 3.923326 3.505729 8.052972 4.429383 46 H 2.756875 4.791204 4.174174 8.554050 5.068715 47 H 2.695096 4.494719 4.395894 9.427039 5.581303 48 H 3.437674 5.711738 5.399211 10.229436 6.521065 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038302 9.086718 9.048643 7.955524 6.740550 27 C 8.739259 9.657352 9.422895 8.216248 7.123844 28 C 10.121165 11.043246 10.791140 9.566158 8.494221 29 C 10.854876 11.876028 11.752664 10.585994 9.433927 30 C 10.305443 11.423974 11.461899 10.391382 9.153685 31 C 8.942468 10.082142 10.175720 9.154150 7.887163 32 H 8.052831 8.508241 8.217667 7.430092 6.913291 33 H 9.089802 10.064344 10.129013 9.234428 8.167892 34 H 5.155294 6.041803 5.873067 4.756869 3.574017 35 H 6.798174 8.069725 8.394613 7.545769 6.169701 36 H 2.924857 4.245388 5.261169 5.279949 4.283633 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327034 9.130464 8.762333 7.500606 6.509453 42 H 11.934180 12.945738 12.796260 11.610223 10.478378 43 H 11.013359 12.183943 12.307578 11.286199 10.016488 44 H 7.009643 8.170395 8.489781 7.732893 6.498057 45 H 5.364697 6.456031 6.741563 6.029097 4.846600 46 H 6.425504 7.411187 7.280508 6.125434 4.894027 47 H 6.780654 7.934324 8.076038 7.110864 5.798601 48 H 7.825743 8.926602 8.916046 7.805481 6.523640 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533726 5.463808 6.245562 7.015988 7.070931 33 H 3.044620 3.538551 3.906581 3.883842 3.429603 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742937 4.022165 4.969705 5.021674 4.065930 36 H 7.287401 8.326647 9.605398 10.008491 9.166982 37 H 8.326599 9.166343 10.530297 11.147911 10.474762 38 H 10.060641 10.676286 12.062408 12.863792 12.365123 39 H 8.192168 8.270672 9.572466 10.686736 10.632402 40 H 5.931080 6.198569 7.549424 8.541080 8.353921 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746379 3.990336 4.917404 4.969034 4.034866 45 H 3.457243 4.471194 5.688340 6.113747 5.417498 46 H 3.347501 3.694306 4.800454 5.516757 5.290108 47 H 4.007644 4.731055 5.656808 5.990283 5.435595 48 H 2.667870 3.178207 3.938813 4.281177 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376779 0.000000 33 H 2.972136 4.165173 0.000000 34 H 4.434431 4.965680 4.924717 0.000000 35 H 2.796609 7.125239 4.720585 3.515378 0.000000 36 H 7.805715 8.861336 8.518337 5.286014 5.201890 37 H 9.093233 8.517847 9.254946 5.684322 6.805404 38 H 11.009689 9.276762 10.904664 7.065840 8.938823 39 H 9.467821 7.465447 9.520269 5.037402 8.088548 40 H 7.143679 6.519250 7.580927 2.783252 5.628337 41 H 3.371838 5.125045 4.127376 3.185704 4.516307 42 H 3.388287 7.774447 4.645854 6.937068 6.028441 43 H 2.134542 7.864236 3.942684 6.556791 4.534061 44 H 2.799573 5.165052 2.694555 3.631021 2.580166 45 H 4.099089 4.604308 3.798731 2.525940 3.094540 46 H 4.288562 7.319556 6.176975 2.624388 3.062927 47 H 4.442126 8.545723 6.759409 3.894358 2.514835 48 H 3.111804 7.776611 5.647066 3.725741 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304733 0.000000 38 H 4.709157 2.464212 0.000000 39 H 6.294362 4.960114 4.302248 0.000000 40 H 4.753636 4.298166 4.959714 2.479219 0.000000 41 H 8.257424 8.866799 10.172382 7.450303 5.536649 42 H 11.070700 12.230996 13.937841 11.671966 9.566208 43 H 9.655725 11.096966 13.091870 11.581480 9.261038 44 H 5.955902 7.009109 8.973002 8.261297 6.070354 45 H 4.829087 5.474507 7.277488 6.600862 4.538137 46 H 5.804384 6.861112 8.438403 6.353588 4.009409 47 H 5.388468 6.968931 8.867617 7.527652 5.133143 48 H 6.710680 8.105498 9.918310 8.071019 5.680818 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484645 5.966340 4.506570 0.000000 45 H 4.552399 7.169164 6.066640 1.778082 0.000000 46 H 3.522793 6.479781 6.126903 4.755448 4.377551 47 H 4.896041 6.910785 6.020248 4.915511 4.848514 48 H 3.518273 5.183742 4.622187 4.442338 4.752079 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359049 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8941095317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= -0.000003 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2368 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 371. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 1 cycles NFock= 1 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 0.000000089 -0.000002953 -0.000001248 2 9 -0.000001027 -0.000001338 -0.000000274 3 9 0.000001038 0.000002943 0.000000927 4 8 0.000000399 0.000000927 0.000000231 5 7 -0.000002119 0.000000811 0.000001001 6 7 -0.000001900 0.000001371 0.000001078 7 7 -0.000003093 0.000002280 0.000001735 8 7 0.000000695 -0.000000943 -0.000000506 9 7 0.000001217 0.000001242 0.000000168 10 6 -0.000002617 0.000002248 0.000001636 11 6 -0.000002504 0.000001082 0.000001138 12 6 -0.000001350 -0.000000291 0.000000331 13 6 -0.000000046 -0.000000024 0.000000036 14 6 0.000000552 -0.000001131 -0.000000601 15 6 0.000001862 -0.000000873 -0.000000890 16 6 0.000000323 -0.000001466 -0.000000730 17 6 0.000000152 -0.000002723 -0.000001186 18 6 0.000000447 -0.000001466 -0.000000750 19 6 0.000001301 0.000000697 0.000000072 20 6 0.000000618 -0.000000923 -0.000000515 21 6 0.000000258 -0.000001288 -0.000000705 22 6 0.000000370 -0.000000768 -0.000000448 23 6 0.000000882 0.000000217 -0.000000213 24 6 0.000001321 0.000000606 -0.000000218 25 6 0.000001141 0.000000029 -0.000000283 26 6 -0.000000010 0.000000409 0.000000184 27 6 0.000000503 0.000001494 0.000000476 28 6 0.000000562 0.000001847 0.000000590 29 6 0.000000071 0.000001205 0.000000490 30 6 -0.000000455 0.000000093 0.000000170 31 6 -0.000000435 -0.000000247 -0.000000007 32 1 -0.000002807 0.000002961 0.000002004 33 1 -0.000002614 0.000000805 0.000001092 34 1 0.000000498 0.000000539 0.000000077 35 1 0.000000116 -0.000001763 -0.000000763 36 1 0.000000037 -0.000003344 -0.000001385 37 1 -0.000000245 -0.000002206 -0.000000869 38 1 0.000000076 -0.000001237 -0.000000526 39 1 0.000001816 0.000001491 0.000000135 40 1 0.000001497 0.000000510 -0.000000206 41 1 0.000000873 0.000002043 0.000000604 42 1 0.000000132 0.000001523 0.000000591 43 1 -0.000000814 -0.000000463 0.000000045 44 1 -0.000001882 -0.000000916 0.000000172 45 1 -0.000001462 -0.000000578 0.000000192 46 1 0.000002278 -0.000000188 -0.000000728 47 1 0.000002304 -0.000001634 -0.000001316 48 1 0.000001954 -0.000000610 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003344 RMS 0.000001252 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 0.000000146 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -5.00D-12 DEPred=-1.04D-12 R= 4.83D+00 Trust test= 4.83D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.12164611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09390 0.90610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27705 -0.00000 0.00000 -0.00000 0.00000 3.27705 R2 3.24460 -0.00000 -0.00000 0.00000 -0.00000 3.24460 R3 2.55772 0.00000 -0.00000 0.00000 0.00000 2.55772 R4 2.53957 -0.00000 -0.00000 -0.00000 -0.00000 2.53957 R5 2.65592 -0.00000 -0.00000 -0.00000 -0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 0.00000 1.84151 R7 2.54757 0.00000 -0.00000 0.00000 0.00000 2.54757 R8 2.54198 -0.00000 -0.00000 0.00000 0.00000 2.54198 R9 2.73975 -0.00000 -0.00000 -0.00000 -0.00000 2.73975 R10 2.49361 0.00000 -0.00000 0.00000 0.00000 2.49361 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49568 -0.00000 -0.00000 0.00000 -0.00000 2.49568 R13 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-0.00019 D98 -3.13389 0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11090 0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D104 3.13742 -0.00000 -0.00000 0.00000 0.00000 3.13742 D105 -0.01958 -0.00000 -0.00000 0.00000 0.00000 -0.01958 D106 3.10936 -0.00000 0.00000 -0.00000 -0.00000 3.10936 D107 -3.13056 -0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D109 3.14031 -0.00000 -0.00000 0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D111 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D112 -3.13598 0.00000 -0.00000 0.00000 0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00033 0.00000 0.00000 -0.00000 -0.00000 0.00033 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.492797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963091 7.947280 6.664780 2 9 0 -2.011660 10.803102 2.889798 3 9 0 2.350222 9.529759 -0.057555 4 8 0 1.107020 8.410650 4.441988 5 7 0 1.134261 11.170511 5.057577 6 7 0 2.182642 10.901171 5.861178 7 7 0 2.702101 12.555174 4.412912 8 7 0 -0.483040 7.355957 6.490643 9 7 0 3.712679 4.225260 12.039539 10 6 0 3.095577 11.755637 5.439651 11 6 0 1.462579 12.152686 4.199096 12 6 0 -0.086720 10.392874 5.137876 13 6 0 -0.045011 9.172776 4.182601 14 6 0 -1.330239 8.307889 4.366042 15 6 0 -1.303543 7.079314 3.446879 16 6 0 -1.463224 7.860759 5.798669 17 6 0 -2.194737 7.255814 8.035721 18 6 0 -0.876004 7.013128 7.769627 19 6 0 2.938093 4.698517 11.320629 20 6 0 0.107481 6.424508 8.696821 21 6 0 -0.143011 6.372108 10.074293 22 6 0 0.779587 5.803974 10.938436 23 6 0 1.975786 5.285946 10.427755 24 6 0 2.242447 5.340408 9.055425 25 6 0 1.310217 5.907630 8.199329 26 6 0 0.060974 9.664508 2.744029 27 6 0 1.175173 9.353300 1.965686 28 6 0 1.265664 9.842698 0.671708 29 6 0 0.286412 10.641222 0.103407 30 6 0 -0.830064 10.957739 0.870920 31 6 0 -0.920384 10.467542 2.162857 32 1 0 4.075933 11.808330 5.891439 33 1 0 0.775107 12.536831 3.457819 34 1 0 0.974034 7.975471 5.303707 35 1 0 -2.195516 8.928160 4.118710 36 1 0 -2.751264 7.051247 8.938254 37 1 0 -1.057128 6.792653 10.479305 38 1 0 0.584372 5.766538 12.004070 39 1 0 3.171473 4.937687 8.668016 40 1 0 1.505882 5.947312 7.134069 41 1 0 1.965536 8.736527 2.373446 42 1 0 0.399745 11.002914 -0.911411 43 1 0 -1.629378 11.578547 0.483790 44 1 0 -0.934938 11.038160 4.903624 45 1 0 -0.171345 10.052813 6.171532 46 1 0 -0.415584 6.478924 3.655460 47 1 0 -2.191384 6.465090 3.611105 48 1 0 -1.283091 7.385960 2.398709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828191 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660614 4.226025 4.800400 0.000000 5 N 5.455329 3.838109 5.507740 2.827813 0.000000 6 N 5.987472 5.141098 6.077849 3.061660 1.348118 7 N 7.641859 5.254444 5.409439 4.440970 2.188837 8 N 2.555512 5.213978 7.458664 2.799580 4.384080 9 N 9.343842 12.639376 13.279069 9.057026 10.180007 10 C 7.260302 5.787309 5.977404 4.017291 2.082093 11 C 6.584193 3.950440 5.078064 3.766730 1.345158 12 C 4.072576 2.987898 5.803116 2.416296 1.449815 13 C 4.022219 2.863043 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882768 2.440606 3.840129 15 C 3.723219 3.831236 5.624565 2.928056 5.027438 16 C 1.734139 4.173691 7.184934 2.957890 4.272073 17 C 1.716966 6.252782 9.556599 5.014993 5.939396 18 C 2.539539 6.282225 8.832143 4.118086 5.355391 19 C 8.188735 11.525837 12.375361 8.027980 9.185115 20 C 3.984525 7.575247 9.555709 4.800775 6.068189 21 C 4.696679 8.645376 10.901436 6.118912 7.058579 22 C 6.071699 9.877394 11.715809 7.007553 7.969317 23 C 6.755382 10.156748 11.317768 6.807931 8.010935 24 C 6.293536 9.271106 10.030387 5.656799 7.155485 25 C 4.977568 7.949316 9.076208 4.519292 6.131842 26 C 5.240814 2.369273 3.620454 2.355725 2.961840 27 C 6.417446 3.621024 2.346354 2.650530 3.586603 28 C 7.575744 4.072242 1.343883 4.036205 4.584343 29 C 7.801808 3.615427 2.349590 4.946932 5.053988 30 C 6.868878 2.344345 3.607688 4.795048 4.629465 31 C 5.549026 1.353488 4.062822 3.679078 3.618720 32 H 8.065583 6.861423 6.600038 4.739154 3.123391 33 H 6.732213 3.330846 4.886852 4.254894 2.134255 34 H 4.165846 4.768314 5.749159 0.974487 3.208510 35 H 2.834391 2.249318 6.202164 3.358433 4.122745 36 H 2.452841 7.155923 10.634507 6.078711 6.864786 37 H 4.417744 8.636866 11.407331 6.614427 7.304996 38 H 6.771126 10.732022 12.757854 8.028048 8.818110 39 H 7.120638 9.729119 9.894299 5.846601 7.485559 40 H 4.918519 7.346131 8.078755 3.670752 5.633093 41 H 6.582539 4.511700 2.585917 2.263208 3.717507 42 H 8.834265 4.505995 2.589134 5.989904 6.016346 43 H 7.291744 2.556625 4.508636 5.761144 5.359452 44 H 4.094950 2.295665 6.138472 3.359540 2.079135 45 H 3.531347 3.836597 6.740431 2.705963 2.048109 46 H 4.207359 4.672496 5.544705 2.582347 5.136044 47 H 3.480998 4.401242 6.593743 3.918550 5.940807 48 H 4.619182 3.528291 4.881604 3.307205 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480025 6.441579 0.000000 9 N 9.223934 11.339056 7.628602 0.000000 10 C 1.319563 1.359513 5.767864 10.032244 0.000000 11 C 2.201658 1.320655 5.660850 11.374515 2.088853 12 C 2.435475 3.602588 3.348120 10.005391 3.474940 13 C 3.281372 4.363517 2.969807 10.016467 4.256128 14 C 4.615288 5.856740 2.477468 10.048952 5.712044 15 C 5.708671 6.852989 3.164531 10.350938 6.722455 16 C 4.747668 6.427114 1.301697 8.885679 6.006799 17 C 6.097435 8.073846 2.308073 7.753217 7.414540 18 C 5.302299 7.401665 1.381215 6.860056 6.610116 19 C 8.297544 10.464192 6.488059 1.157923 9.187690 20 C 5.691017 7.916375 2.466483 5.385899 6.925230 21 C 6.608435 8.853034 3.731773 4.830890 7.807096 22 C 7.329975 9.584218 4.877063 3.508247 8.427499 23 C 7.240661 9.462957 5.082482 2.596094 8.245727 24 C 6.413180 8.591686 4.250744 3.508572 7.413286 25 C 5.582430 7.775869 2.869326 4.832122 6.708391 26 C 3.968303 4.256369 4.434239 11.372198 4.565963 27 C 4.311120 4.309573 5.216731 11.585260 4.639785 28 C 5.375111 4.839162 6.565200 12.913988 5.453549 29 C 6.067552 5.298170 7.223697 13.977665 6.132603 30 C 5.829432 5.251066 6.683902 13.809448 6.076232 31 C 4.847100 4.747984 5.348173 12.569018 5.340834 32 H 2.099620 2.152030 6.400539 9.769035 1.080735 33 H 3.229964 2.150778 6.133710 12.302742 3.150000 34 H 3.214223 4.975281 1.978807 8.181424 4.336944 35 H 5.108545 6.101511 3.321214 10.943655 6.142896 36 H 6.973789 8.972799 3.350893 7.706278 8.279918 37 H 6.978763 9.172764 4.068946 5.637100 8.202091 38 H 8.164193 10.401732 5.836394 3.487564 9.234016 39 H 6.664778 8.737982 4.893306 3.488212 7.544040 40 H 5.159358 7.245653 2.520732 5.647924 6.255783 41 H 4.110607 4.391357 4.985258 10.809134 4.449003 42 H 7.004072 6.004895 8.298795 14.987969 6.940467 43 H 6.626208 5.929040 7.431463 14.701828 6.849607 44 H 3.264197 3.971169 4.035029 10.905835 4.128819 45 H 2.521366 4.196576 2.733499 9.136713 3.756067 46 H 5.583211 6.871282 2.968501 9.613237 6.584473 47 H 6.623726 7.853548 3.464653 10.531538 7.699702 48 H 6.029651 6.830779 4.169520 11.308993 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216302 4.762603 4.810675 3.914174 4.677911 18 C 6.680773 4.355659 4.268652 3.669759 4.344344 19 C 10.414318 8.933176 8.936965 8.922584 9.255032 20 C 7.407958 5.334016 5.287193 4.936579 5.475551 21 C 8.397079 6.366941 6.524215 6.143361 6.765323 22 C 9.283929 7.446810 7.594082 7.342841 7.879679 23 C 9.285026 7.636587 7.628434 7.536996 7.918510 24 C 8.402337 6.804382 6.607868 6.600026 6.859565 25 C 7.417938 5.607258 5.350881 5.237112 5.548907 26 C 3.205113 2.506559 1.523983 2.531169 3.006515 27 C 3.592671 3.568737 2.536957 3.623767 3.675457 28 C 4.221053 4.698755 3.806972 4.768905 4.683876 29 C 4.521345 5.054383 4.348103 5.121334 5.137504 30 C 4.214364 4.367900 3.843128 4.414494 4.679950 31 C 3.558720 3.090519 2.553833 3.112251 3.643572 32 H 3.132447 4.460836 5.181548 6.618657 7.568239 33 H 1.081515 2.856902 3.537621 4.810541 5.839983 34 H 4.348330 2.645097 1.931028 2.509859 3.072176 35 H 4.877057 2.762446 2.165316 1.092984 2.159909 36 H 8.138843 5.719189 5.868639 4.950109 5.679074 37 H 8.632492 6.514150 6.807191 6.304167 7.042579 38 H 10.122833 8.306501 8.554177 8.274277 8.860763 39 H 8.657239 7.268891 6.957060 7.080300 7.202264 40 H 6.864591 5.126811 4.638971 4.612795 4.771758 41 H 3.905907 3.820643 2.739645 3.875087 3.819096 42 H 5.344986 6.099399 5.431038 6.173128 6.106596 43 H 4.867579 5.044416 4.688194 5.085132 5.397144 44 H 2.736167 1.091211 2.188950 2.810630 4.234435 45 H 3.312051 1.091443 2.178593 2.765428 4.188951 46 H 6.001218 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092017 48 H 5.788071 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721218 1.401043 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722156 1.400442 26 C 3.861025 6.236348 5.758853 10.319736 6.777573 27 C 4.886776 7.252660 6.585550 10.596691 7.417950 28 C 6.136827 8.537859 7.935595 11.944000 8.799310 29 C 6.574816 8.974335 8.560678 12.968162 9.573895 30 C 5.854476 8.179300 7.946964 12.750423 9.092519 31 C 4.506564 6.813934 6.585653 11.490617 7.752117 32 H 6.802513 8.040190 7.144455 9.017773 7.252883 33 H 5.688176 7.593833 7.199246 11.311121 8.077955 34 H 2.489653 4.245341 3.229475 7.127363 3.830095 35 H 2.120816 4.259075 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734918 2.724660 4.588576 2.160809 38 H 6.861881 5.068450 4.649429 2.673530 3.405619 39 H 6.185299 5.879602 4.636446 2.673579 3.405806 40 H 3.776263 4.027373 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337446 9.864252 6.984474 42 H 7.639958 10.041079 9.638794 13.993264 10.647316 43 H 6.488258 8.719938 8.630994 13.624746 9.850618 44 H 3.343063 5.069839 4.941491 9.816792 6.063066 45 H 2.571591 3.923330 3.505729 8.052968 4.429382 46 H 2.756875 4.791203 4.174175 8.554052 5.068716 47 H 2.695096 4.494717 4.395893 9.427039 5.581302 48 H 3.437674 5.711737 5.399211 10.229438 6.521065 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038301 9.086717 9.048644 7.955525 6.740552 27 C 8.739258 9.657352 9.422896 8.216251 7.123846 28 C 10.121165 11.043245 10.791141 9.566161 8.494223 29 C 10.854875 11.876028 11.752664 10.585997 9.433929 30 C 10.305442 11.423972 11.461899 10.391384 9.153687 31 C 8.942467 10.082140 10.175720 9.154152 7.887165 32 H 8.052842 8.508253 8.217681 7.430107 6.913306 33 H 9.089800 10.064343 10.129016 9.234434 8.167898 34 H 5.155294 6.041803 5.873067 4.756870 3.574019 35 H 6.798173 8.069724 8.394613 7.545770 6.169702 36 H 2.924858 4.245389 5.261169 5.279947 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327033 9.130465 8.762334 7.500609 6.509455 42 H 11.934179 12.945737 12.796261 11.610226 10.478380 43 H 11.013358 12.183941 12.307578 11.286201 10.016490 44 H 7.009637 8.170389 8.489777 7.732891 6.498056 45 H 5.364693 6.456026 6.741559 6.029095 4.846599 46 H 6.425505 7.411189 7.280509 6.125436 4.894028 47 H 6.780654 7.934325 8.076038 7.110863 5.798601 48 H 7.825743 8.926603 8.916047 7.805482 6.523641 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533721 5.463801 6.245552 7.015976 7.070921 33 H 3.044622 3.538556 3.906586 3.883843 3.429599 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287402 8.326647 9.605399 10.008491 9.166982 37 H 8.326596 9.166341 10.530295 11.147908 10.474759 38 H 10.060639 10.676285 12.062407 12.863790 12.365121 39 H 8.192171 8.270676 9.572470 10.686740 10.632405 40 H 5.931084 6.198573 7.549428 8.541084 8.353925 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917407 4.969037 4.034869 45 H 3.457243 4.471193 5.688340 6.113747 5.417499 46 H 3.347501 3.694305 4.800453 5.516757 5.290108 47 H 4.007644 4.731054 5.656808 5.990284 5.435596 48 H 2.667870 3.178207 3.938813 4.281177 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434431 4.965684 4.924721 0.000000 35 H 2.796608 7.125238 4.720580 3.515378 0.000000 36 H 7.805715 8.861350 8.518338 5.286016 5.201890 37 H 9.093230 8.517855 9.254941 5.684321 6.805402 38 H 11.009686 9.276772 10.904661 7.065839 8.938822 39 H 9.467823 7.465464 9.520278 5.037405 8.088550 40 H 7.143682 6.519266 7.580937 2.783257 5.628339 41 H 3.371838 5.125039 4.127384 3.185704 4.516306 42 H 3.388287 7.774434 4.645855 6.937068 6.028441 43 H 2.134542 7.864225 3.942678 6.556791 4.534061 44 H 2.799575 5.165052 2.694553 3.631020 2.580164 45 H 4.099090 4.604309 3.798730 2.525938 3.094542 46 H 4.288562 7.319556 6.176977 2.624387 3.062927 47 H 4.442126 8.545724 6.759408 3.894357 2.514835 48 H 3.111805 7.776609 5.647066 3.725740 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304736 0.000000 38 H 4.709158 2.464212 0.000000 39 H 6.294360 4.960115 4.302248 0.000000 40 H 4.753635 4.298166 4.959714 2.479219 0.000000 41 H 8.257424 8.866798 10.172382 7.450307 5.536653 42 H 11.070701 12.230993 13.937839 11.671969 9.566211 43 H 9.655725 11.096963 13.091867 11.581483 9.261041 44 H 5.955901 7.009101 8.972995 8.261297 6.070356 45 H 4.829091 5.474502 7.277483 6.600861 4.538139 46 H 5.804383 6.861113 8.438405 6.353590 4.009409 47 H 5.388465 6.968932 8.867618 7.527652 5.133142 48 H 6.710678 8.105498 9.918311 8.071021 5.680819 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506573 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522792 6.479781 6.126904 4.755447 4.377551 47 H 4.896040 6.910785 6.020249 4.915509 4.848515 48 H 3.518273 5.183742 4.622187 4.442338 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722506 0.0650730 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8940361207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-59077.chk" B after Tr= 0.000005 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 1280 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1280 224. Error on total polarization charges = 0.01061 SCF Done: E(RM062X) = -1794.88268862 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000002934 -0.000001243 2 9 -0.000001001 -0.000001342 -0.000000275 3 9 0.000001062 0.000002918 0.000000912 4 8 0.000000436 0.000000860 0.000000261 5 7 -0.000002002 0.000000846 0.000000818 6 7 -0.000002047 0.000001370 0.000001251 7 7 -0.000003012 0.000002121 0.000001706 8 7 0.000000651 -0.000001038 -0.000000505 9 7 0.000001237 0.000001244 0.000000087 10 6 -0.000002679 0.000002297 0.000001765 11 6 -0.000002434 0.000001177 0.000001083 12 6 -0.000001450 -0.000000340 0.000000273 13 6 -0.000000071 0.000000051 0.000000015 14 6 0.000000527 -0.000001151 -0.000000614 15 6 0.000001885 -0.000000855 -0.000000872 16 6 0.000000309 -0.000001505 -0.000000782 17 6 0.000000190 -0.000002630 -0.000001149 18 6 0.000000457 -0.000001506 -0.000000721 19 6 0.000001480 0.000000587 0.000000323 20 6 0.000000628 -0.000000939 -0.000000517 21 6 0.000000180 -0.000001421 -0.000000780 22 6 0.000000159 -0.000000826 -0.000000411 23 6 0.000000806 0.000000275 -0.000000316 24 6 0.000001421 0.000000751 -0.000000346 25 6 0.000001119 0.000000207 -0.000000258 26 6 -0.000000052 0.000000441 0.000000194 27 6 0.000000542 0.000001503 0.000000447 28 6 0.000000538 0.000001851 0.000000635 29 6 0.000000042 0.000001203 0.000000474 30 6 -0.000000436 0.000000086 0.000000157 31 6 -0.000000447 -0.000000254 0.000000033 32 1 -0.000002829 0.000002960 0.000002039 33 1 -0.000002569 0.000000781 0.000001069 34 1 0.000000507 0.000000568 0.000000081 35 1 0.000000112 -0.000001764 -0.000000770 36 1 0.000000059 -0.000003304 -0.000001378 37 1 -0.000000259 -0.000002294 -0.000000873 38 1 0.000000062 -0.000001327 -0.000000507 39 1 0.000001877 0.000001555 0.000000155 40 1 0.000001533 0.000000579 -0.000000181 41 1 0.000000878 0.000002047 0.000000606 42 1 0.000000129 0.000001514 0.000000590 43 1 -0.000000813 -0.000000471 0.000000042 44 1 -0.000001859 -0.000000888 0.000000128 45 1 -0.000001494 -0.000000568 0.000000206 46 1 0.000002267 -0.000000196 -0.000000726 47 1 0.000002293 -0.000001628 -0.000001322 48 1 0.000001963 -0.000000610 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000065 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -5.23D-11 DEPred=-1.49D-11 R= 3.50D+00 Trust test= 3.50D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00221 0.00278 0.00394 0.00521 0.00630 Eigenvalues --- 0.00800 0.00956 0.00995 0.01401 0.01653 Eigenvalues --- 0.01761 0.01791 0.01922 0.02012 0.02105 Eigenvalues --- 0.02147 0.02153 0.02170 0.02192 0.02196 Eigenvalues --- 0.02210 0.02210 0.02232 0.02236 0.02247 Eigenvalues --- 0.02257 0.02268 0.02286 0.02390 0.02483 Eigenvalues --- 0.02508 0.02860 0.03016 0.03733 0.04571 Eigenvalues --- 0.04842 0.05123 0.05326 0.05551 0.05602 Eigenvalues --- 0.05663 0.06047 0.06747 0.06873 0.08050 Eigenvalues --- 0.08272 0.08690 0.09019 0.09456 0.12598 Eigenvalues --- 0.14589 0.15626 0.15837 0.15883 0.15965 Eigenvalues --- 0.15984 0.15992 0.15997 0.16008 0.16012 Eigenvalues --- 0.16044 0.16097 0.16342 0.17687 0.18009 Eigenvalues --- 0.19422 0.20400 0.21993 0.22088 0.22186 Eigenvalues --- 0.22799 0.22959 0.23284 0.23641 0.23860 Eigenvalues --- 0.24469 0.24555 0.24723 0.24983 0.25016 Eigenvalues --- 0.25375 0.25509 0.25866 0.26572 0.27801 Eigenvalues --- 0.29214 0.30174 0.30647 0.31089 0.33133 Eigenvalues --- 0.33580 0.34253 0.34351 0.34559 0.34593 Eigenvalues --- 0.34716 0.34927 0.35090 0.35408 0.35478 Eigenvalues --- 0.35505 0.35547 0.35561 0.35641 0.35649 Eigenvalues --- 0.35849 0.36053 0.36285 0.37191 0.38434 Eigenvalues --- 0.39065 0.39695 0.40443 0.42036 0.42552 Eigenvalues --- 0.43259 0.44646 0.45722 0.45853 0.46533 Eigenvalues --- 0.46710 0.47112 0.47398 0.47605 0.48084 Eigenvalues --- 0.49876 0.49968 0.50134 0.52099 0.53095 Eigenvalues --- 0.53472 0.54414 0.56185 0.58606 0.61284 Eigenvalues --- 0.65051 0.68849 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.22797445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.21481040D-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 3.27705 -0.00000 0.00000 -0.00000 -0.00000 3.27705 R2 3.24460 0.00000 0.00000 0.00000 0.00000 3.24460 R3 2.55772 0.00000 0.00000 -0.00000 -0.00000 2.55772 R4 2.53957 0.00000 0.00000 0.00000 0.00000 2.53957 R5 2.65592 0.00000 0.00000 0.00000 0.00000 2.65592 R6 1.84151 -0.00000 0.00000 -0.00000 -0.00000 1.84151 R7 2.54757 0.00000 0.00000 -0.00000 -0.00000 2.54757 R8 2.54198 0.00000 0.00000 -0.00000 -0.00000 2.54198 R9 2.73975 0.00000 0.00000 0.00000 0.00000 2.73975 R10 2.49361 -0.00000 0.00000 -0.00000 -0.00000 2.49361 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49568 -0.00000 0.00000 0.00000 0.00000 2.49568 R13 2.45985 0.00000 0.00000 0.00000 0.00000 2.45985 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18816 -0.00000 0.00000 -0.00000 -0.00000 2.18816 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92934 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R20 2.06253 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94791 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 -0.00000 0.00000 0.00000 0.00000 2.58330 R30 2.04067 -0.00000 0.00000 -0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71775 0.00000 0.00000 0.00000 0.00000 2.71775 R33 2.64759 -0.00000 0.00000 -0.00000 -0.00000 2.64759 R34 2.64645 -0.00000 0.00000 -0.00000 -0.00000 2.64645 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 0.00000 0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 0.00000 -0.00000 -0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61817 0.00000 0.00000 0.00000 0.00000 2.61817 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61681 -0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.86868 0.00000 0.00000 0.00000 0.00000 1.86868 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11150 -0.00000 0.00000 -0.00000 -0.00000 2.11150 A5 2.25561 0.00000 0.00000 0.00000 0.00000 2.25561 A6 1.79080 -0.00000 0.00000 -0.00000 -0.00000 1.79080 A7 1.78716 0.00000 0.00000 0.00000 0.00000 1.78716 A8 1.95440 0.00000 0.00000 -0.00000 -0.00000 1.95440 A9 2.00627 0.00000 0.00000 0.00000 0.00000 2.00627 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15266 0.00000 0.00000 -0.00000 -0.00000 2.15266 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14316 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90240 0.00000 0.00000 0.00000 0.00000 1.90240 A17 1.85966 -0.00000 0.00000 -0.00000 -0.00000 1.85966 A18 1.93271 -0.00000 0.00000 0.00000 0.00000 1.93271 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91254 0.00000 0.00000 -0.00000 -0.00000 1.91254 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86730 0.00000 0.00000 0.00000 0.00000 1.86730 A24 1.91957 -0.00000 0.00000 0.00000 0.00000 1.91957 A25 1.90670 -0.00000 0.00000 -0.00000 -0.00000 1.90670 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A27 1.93810 0.00000 0.00000 -0.00000 -0.00000 1.93810 A28 1.92738 -0.00000 0.00000 -0.00000 -0.00000 1.92737 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90982 -0.00000 0.00000 0.00000 0.00000 1.90982 A32 1.88990 0.00000 0.00000 0.00000 0.00000 1.88990 A33 1.91762 0.00000 0.00000 0.00000 0.00000 1.91762 A34 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89984 0.00000 0.00000 -0.00000 -0.00000 1.89984 A37 1.89908 0.00000 0.00000 -0.00000 -0.00000 1.89908 A38 1.89383 0.00000 0.00000 -0.00000 -0.00000 1.89383 A39 1.98791 -0.00000 0.00000 0.00000 0.00000 1.98791 A40 2.13701 0.00000 0.00000 0.00000 0.00000 2.13701 A41 2.15807 -0.00000 0.00000 -0.00000 -0.00000 2.15807 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A44 2.24748 -0.00000 0.00000 -0.00000 -0.00000 2.24748 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11065 0.00000 0.00000 0.00000 0.00000 2.11065 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08175 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09820 0.00000 0.00000 -0.00000 -0.00000 2.09820 A53 2.07962 -0.00000 0.00000 0.00000 0.00000 2.07962 A54 2.08637 -0.00000 0.00000 -0.00000 -0.00000 2.08637 A55 2.10276 0.00000 0.00000 0.00000 0.00000 2.10276 A56 2.09402 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A59 2.10163 -0.00000 0.00000 0.00000 0.00000 2.10163 A60 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A61 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A62 2.10287 0.00000 0.00000 0.00000 0.00000 2.10287 A63 2.10472 0.00000 0.00000 0.00000 0.00000 2.10472 A64 2.08368 -0.00000 0.00000 -0.00000 -0.00000 2.08368 A65 2.09475 -0.00000 0.00000 0.00000 0.00000 2.09475 A66 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A67 2.12955 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04667 0.00000 0.00000 0.00000 0.00000 2.04667 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A71 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A72 2.06798 -0.00000 0.00000 -0.00000 -0.00000 2.06798 A73 2.07377 0.00000 0.00000 -0.00000 -0.00000 2.07377 A74 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A75 2.06237 0.00000 0.00000 -0.00000 -0.00000 2.06237 A76 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A77 2.12324 -0.00000 0.00000 0.00000 0.00000 2.12324 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A80 2.08061 -0.00000 0.00000 -0.00000 -0.00000 2.08061 A81 2.07853 -0.00000 0.00000 -0.00000 -0.00000 2.07853 A82 2.05546 -0.00000 0.00000 0.00000 0.00000 2.05546 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14197 0.00000 0.00000 0.00000 0.00000 3.14197 D1 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D2 3.12094 -0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11258 0.00000 0.00000 0.00000 0.00000 -3.11258 D5 1.23654 0.00000 0.00000 0.00001 0.00001 1.23656 D6 -0.88330 0.00000 0.00000 0.00001 0.00001 -0.88328 D7 -2.98147 -0.00000 0.00000 0.00001 0.00001 -2.98145 D8 0.00622 0.00000 0.00000 0.00000 0.00000 0.00623 D9 3.08469 0.00000 0.00000 0.00001 0.00001 3.08470 D10 -0.00747 -0.00000 0.00000 -0.00000 -0.00000 -0.00747 D11 -3.14037 -0.00000 0.00000 -0.00000 -0.00000 -3.14038 D12 -3.07918 -0.00000 0.00000 -0.00001 -0.00001 -3.07918 D13 0.07110 -0.00000 0.00000 -0.00001 -0.00001 0.07110 D14 -1.57216 -0.00000 0.00000 -0.00002 -0.00002 -1.57218 D15 2.57284 -0.00000 0.00000 -0.00002 -0.00002 2.57282 D16 0.52019 -0.00000 0.00000 -0.00002 -0.00002 0.52017 D17 1.49266 -0.00000 0.00000 -0.00002 -0.00002 1.49265 D18 -0.64552 -0.00000 0.00000 -0.00002 -0.00002 -0.64554 D19 -2.69818 -0.00000 0.00000 -0.00002 -0.00002 -2.69819 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00319 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D23 -3.13579 0.00000 0.00000 -0.00000 -0.00000 -3.13579 D24 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D25 3.13754 -0.00000 0.00000 0.00000 0.00000 3.13754 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12764 0.00000 0.00000 -0.00001 -0.00001 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00001 -0.00001 3.14120 D30 0.94785 -0.00000 0.00000 -0.00002 -0.00002 0.94783 D31 3.07488 -0.00000 0.00000 -0.00002 -0.00002 3.07487 D32 -1.09269 -0.00000 0.00000 -0.00002 -0.00002 -1.09270 D33 3.06851 -0.00000 0.00000 -0.00001 -0.00001 3.06849 D34 -1.08765 -0.00000 0.00000 -0.00002 -0.00002 -1.08766 D35 1.02797 -0.00000 0.00000 -0.00001 -0.00001 1.02795 D36 -1.10953 -0.00000 0.00000 -0.00001 -0.00001 -1.10954 D37 1.01750 -0.00000 0.00000 -0.00001 -0.00001 1.01749 D38 3.13312 -0.00000 0.00000 -0.00001 -0.00001 3.13311 D39 -1.00977 -0.00000 0.00000 -0.00000 -0.00000 -1.00977 D40 1.11329 -0.00000 0.00000 -0.00000 -0.00000 1.11329 D41 -3.10513 -0.00000 0.00000 -0.00000 -0.00000 -3.10513 D42 -3.12546 -0.00000 0.00000 0.00000 0.00000 -3.12546 D43 -1.00239 -0.00000 0.00000 0.00000 0.00000 -1.00239 D44 1.06237 -0.00000 0.00000 -0.00000 -0.00000 1.06237 D45 1.05333 -0.00000 0.00000 0.00000 0.00000 1.05333 D46 -3.10679 -0.00000 0.00000 0.00000 0.00000 -3.10679 D47 -1.04202 -0.00000 0.00000 -0.00000 -0.00000 -1.04202 D48 -0.02091 -0.00000 0.00000 -0.00000 -0.00000 -0.02092 D49 -3.13086 -0.00000 0.00000 -0.00000 -0.00000 -3.13087 D50 2.04807 0.00000 0.00000 -0.00000 -0.00000 2.04806 D51 -1.06188 -0.00000 0.00000 -0.00000 -0.00000 -1.06189 D52 -2.12303 -0.00000 0.00000 -0.00000 -0.00000 -2.12303 D53 1.05021 -0.00000 0.00000 -0.00000 -0.00000 1.05020 D54 1.01284 -0.00000 0.00000 0.00000 0.00000 1.01285 D55 3.10672 -0.00000 0.00000 0.00000 0.00000 3.10673 D56 -1.08296 -0.00000 0.00000 0.00000 0.00000 -1.08296 D57 -1.11989 0.00000 0.00000 0.00001 0.00001 -1.11989 D58 0.97399 0.00000 0.00000 0.00001 0.00001 0.97399 D59 3.06748 0.00000 0.00000 0.00001 0.00001 3.06749 D60 3.09459 -0.00000 0.00000 0.00000 0.00000 3.09460 D61 -1.09471 -0.00000 0.00000 0.00000 0.00000 -1.09470 D62 0.99879 -0.00000 0.00000 0.00000 0.00000 0.99879 D63 2.35116 -0.00000 0.00000 -0.00004 -0.00004 2.35112 D64 -0.81280 -0.00000 0.00000 -0.00003 -0.00003 -0.81283 D65 -1.79288 -0.00000 0.00000 -0.00004 -0.00004 -1.79293 D66 1.32634 -0.00000 0.00000 -0.00004 -0.00004 1.32631 D67 0.28815 -0.00000 0.00000 -0.00004 -0.00004 0.28811 D68 -2.87581 -0.00000 0.00000 -0.00003 -0.00003 -2.87584 D69 -0.01257 0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.14015 0.00000 0.00000 0.00001 0.00001 -3.14015 D71 3.10499 -0.00000 0.00000 0.00000 0.00000 3.10499 D72 -0.02260 0.00000 0.00000 0.00000 0.00000 -0.02259 D73 2.86149 0.00000 0.00000 0.00001 0.00001 2.86150 D74 -0.28127 0.00000 0.00000 0.00001 0.00001 -0.28126 D75 -0.29477 0.00000 0.00000 0.00001 0.00001 -0.29476 D76 2.84566 -0.00000 0.00000 0.00000 0.00000 2.84566 D77 3.12908 -0.00000 0.00000 -0.00000 -0.00000 3.12907 D78 -0.03085 -0.00000 0.00000 -0.00000 -0.00000 -0.03085 D79 -0.01135 -0.00000 0.00000 -0.00000 -0.00000 -0.01136 D80 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D81 -3.13251 0.00000 0.00000 0.00000 0.00000 -3.13250 D82 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D83 0.00794 0.00000 0.00000 0.00000 0.00000 0.00794 D84 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11651 -0.00000 0.00000 -0.00000 -0.00000 -3.11651 D88 0.01586 -0.00000 0.00000 0.00000 0.00000 0.01586 D89 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D90 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D91 0.00630 0.00000 0.00000 0.00000 0.00000 0.00630 D92 -3.13146 -0.00000 0.00000 -0.00000 -0.00000 -3.13146 D93 3.14111 -0.00000 0.00000 -0.00000 -0.00000 3.14111 D94 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D95 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D96 3.14079 0.00000 0.00000 -0.00000 -0.00000 3.14079 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13389 0.00000 0.00000 0.00000 0.00000 -3.13389 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11090 -0.00000 0.00000 0.00000 0.00000 -3.11090 D102 0.02601 -0.00000 0.00000 0.00000 0.00000 0.02601 D103 0.00051 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D104 3.13742 -0.00000 0.00000 -0.00000 -0.00000 3.13742 D105 -0.01958 -0.00000 0.00000 -0.00000 -0.00000 -0.01958 D106 3.10936 0.00000 0.00000 0.00000 0.00000 3.10936 D107 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13056 D108 -0.00162 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14031 -0.00000 0.00000 -0.00000 -0.00000 3.14031 D110 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D111 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D112 -3.13598 -0.00000 0.00000 -0.00000 -0.00000 -3.13598 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00125 D116 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D117 0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 3.13040 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.700001D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7341 -DE/DX = 0.0 ! ! R2 R(1,17) 1.717 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3535 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4055 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3481 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3452 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4498 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3196 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3017 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1579 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5501 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.56 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5346 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5067 -DE/DX = 0.0 ! ! R25 R(14,35) 1.093 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.367 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0799 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4742 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4382 -DE/DX = 0.0 ! ! R33 R(20,21) 1.401 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4004 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0847 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3991 -DE/DX = 0.0 ! ! R40 R(24,25) 1.387 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0841 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0838 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3943 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3855 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3913 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0833 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3848 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0836 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5214 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0678 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6636 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9802 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2372 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6053 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3969 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9791 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9506 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.71 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3383 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.382 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7943 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8215 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4309 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9994 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5508 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7363 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.906 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.104 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.5806 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6695 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9884 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.9835 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2458 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3157 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.045 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4304 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1189 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.48 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4247 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2831 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8715 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2479 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.508 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.853 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.8093 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5083 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8989 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4417 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6484 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.351 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.864 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.771 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2448 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4511 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2993 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9311 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7934 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2755 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6203 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2181 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1534 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5401 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4794 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9784 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7609 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.8245 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.4143 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.555 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9593 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4853 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5918 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3862 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0204 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.697 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0139 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2656 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6293 -DE/DX = 0.0 ! ! A70 A(26,27,41) 120.0291 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3411 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4868 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8183 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6948 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1653 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1819 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6528 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1091 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6807 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2101 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0911 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7693 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1359 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9959 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0217 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0164 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8172 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4113 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3377 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.8494 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.6085 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.8247 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3568 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7403 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.428 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9303 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.4243 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.0735 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.0793 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.4117 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.8033 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.5223 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.9867 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.5951 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1826 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4295 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0624 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6674 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2904 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7676 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3837 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2012 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7207 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9778 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.3069 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.1768 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.6073 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.8117 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.3184 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.8975 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.5721 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.2979 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.5137 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.8557 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.787 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.9106 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0756 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.4329 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.8695 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.3516 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.0057 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.7033 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.1985 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.3854 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.3453 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8417 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.6408 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1723 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.0318 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.0024 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.0491 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1649 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.8057 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7542 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.3074 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7219 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2265 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.7091 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5719 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7272 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 75.9918 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5073 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7738 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7198 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9171 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9028 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2945 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.952 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.115 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.8885 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.0445 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2827 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7678 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6506 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2989 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4793 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0712 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4548 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9947 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3979 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8694 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5627 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9088 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8354 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0545 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3611 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4197 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9721 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1731 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2472 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9538 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.011 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5586 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7869 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2393 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.2413 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4902 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0292 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7608 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1219 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1531 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3681 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.093 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9266 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0521 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1959 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6786 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9455 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0192 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0714 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8933 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0087 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9385 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9555 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0257 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3586 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0745 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5729 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963091 7.947280 6.664780 2 9 0 -2.011660 10.803102 2.889798 3 9 0 2.350222 9.529759 -0.057555 4 8 0 1.107020 8.410650 4.441988 5 7 0 1.134261 11.170511 5.057577 6 7 0 2.182642 10.901171 5.861178 7 7 0 2.702101 12.555174 4.412912 8 7 0 -0.483040 7.355957 6.490643 9 7 0 3.712679 4.225260 12.039539 10 6 0 3.095577 11.755637 5.439651 11 6 0 1.462579 12.152686 4.199096 12 6 0 -0.086720 10.392874 5.137876 13 6 0 -0.045011 9.172776 4.182601 14 6 0 -1.330239 8.307889 4.366042 15 6 0 -1.303543 7.079314 3.446879 16 6 0 -1.463224 7.860759 5.798669 17 6 0 -2.194737 7.255814 8.035721 18 6 0 -0.876004 7.013128 7.769627 19 6 0 2.938093 4.698517 11.320629 20 6 0 0.107481 6.424508 8.696821 21 6 0 -0.143011 6.372108 10.074293 22 6 0 0.779587 5.803974 10.938436 23 6 0 1.975786 5.285946 10.427755 24 6 0 2.242447 5.340408 9.055425 25 6 0 1.310217 5.907630 8.199329 26 6 0 0.060974 9.664508 2.744029 27 6 0 1.175173 9.353300 1.965686 28 6 0 1.265664 9.842698 0.671708 29 6 0 0.286412 10.641222 0.103407 30 6 0 -0.830064 10.957739 0.870920 31 6 0 -0.920384 10.467542 2.162857 32 1 0 4.075933 11.808330 5.891439 33 1 0 0.775107 12.536831 3.457819 34 1 0 0.974034 7.975471 5.303707 35 1 0 -2.195516 8.928160 4.118710 36 1 0 -2.751264 7.051247 8.938254 37 1 0 -1.057128 6.792653 10.479305 38 1 0 0.584372 5.766538 12.004070 39 1 0 3.171473 4.937687 8.668016 40 1 0 1.505882 5.947312 7.134069 41 1 0 1.965536 8.736527 2.373446 42 1 0 0.399745 11.002914 -0.911411 43 1 0 -1.629378 11.578547 0.483790 44 1 0 -0.934938 11.038160 4.903624 45 1 0 -0.171345 10.052813 6.171532 46 1 0 -0.415584 6.478924 3.655460 47 1 0 -2.191384 6.465090 3.611105 48 1 0 -1.283091 7.385960 2.398709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828191 0.000000 3 F 8.713514 5.416115 0.000000 4 O 4.660614 4.226025 4.800400 0.000000 5 N 5.455329 3.838109 5.507740 2.827813 0.000000 6 N 5.987472 5.141098 6.077849 3.061660 1.348118 7 N 7.641859 5.254444 5.409439 4.440970 2.188837 8 N 2.555512 5.213978 7.458664 2.799580 4.384080 9 N 9.343842 12.639376 13.279069 9.057026 10.180007 10 C 7.260302 5.787309 5.977404 4.017291 2.082093 11 C 6.584193 3.950440 5.078064 3.766730 1.345158 12 C 4.072576 2.987898 5.803116 2.416296 1.449815 13 C 4.022219 2.863043 4.882980 1.405451 2.479356 14 C 2.842612 2.978207 5.882768 2.440606 3.840129 15 C 3.723219 3.831236 5.624565 2.928056 5.027438 16 C 1.734139 4.173691 7.184934 2.957890 4.272073 17 C 1.716966 6.252782 9.556599 5.014993 5.939396 18 C 2.539539 6.282225 8.832143 4.118086 5.355391 19 C 8.188735 11.525837 12.375361 8.027980 9.185115 20 C 3.984525 7.575247 9.555709 4.800775 6.068189 21 C 4.696679 8.645376 10.901436 6.118912 7.058579 22 C 6.071699 9.877394 11.715809 7.007553 7.969317 23 C 6.755382 10.156748 11.317768 6.807931 8.010935 24 C 6.293536 9.271106 10.030387 5.656799 7.155485 25 C 4.977568 7.949316 9.076208 4.519292 6.131842 26 C 5.240814 2.369273 3.620454 2.355725 2.961840 27 C 6.417446 3.621024 2.346354 2.650530 3.586603 28 C 7.575744 4.072242 1.343883 4.036205 4.584343 29 C 7.801808 3.615427 2.349590 4.946932 5.053988 30 C 6.868878 2.344345 3.607688 4.795048 4.629465 31 C 5.549026 1.353488 4.062822 3.679078 3.618720 32 H 8.065583 6.861423 6.600038 4.739154 3.123391 33 H 6.732213 3.330846 4.886852 4.254894 2.134255 34 H 4.165846 4.768314 5.749159 0.974487 3.208510 35 H 2.834391 2.249318 6.202164 3.358433 4.122745 36 H 2.452841 7.155923 10.634507 6.078711 6.864786 37 H 4.417744 8.636866 11.407331 6.614427 7.304996 38 H 6.771126 10.732022 12.757854 8.028048 8.818110 39 H 7.120638 9.729119 9.894299 5.846601 7.485559 40 H 4.918519 7.346131 8.078755 3.670752 5.633093 41 H 6.582539 4.511700 2.585917 2.263208 3.717507 42 H 8.834265 4.505995 2.589134 5.989904 6.016346 43 H 7.291744 2.556625 4.508636 5.761144 5.359452 44 H 4.094950 2.295665 6.138472 3.359540 2.079135 45 H 3.531347 3.836597 6.740431 2.705963 2.048109 46 H 4.207359 4.672496 5.544705 2.582347 5.136044 47 H 3.480998 4.401242 6.593743 3.918550 5.940807 48 H 4.619182 3.528291 4.881604 3.307205 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258991 0.000000 8 N 4.480025 6.441579 0.000000 9 N 9.223934 11.339056 7.628602 0.000000 10 C 1.319563 1.359513 5.767864 10.032244 0.000000 11 C 2.201658 1.320655 5.660850 11.374515 2.088853 12 C 2.435475 3.602588 3.348120 10.005391 3.474940 13 C 3.281372 4.363517 2.969807 10.016467 4.256128 14 C 4.615288 5.856740 2.477468 10.048952 5.712044 15 C 5.708671 6.852989 3.164531 10.350938 6.722455 16 C 4.747668 6.427114 1.301697 8.885679 6.006799 17 C 6.097435 8.073846 2.308073 7.753217 7.414540 18 C 5.302299 7.401665 1.381215 6.860056 6.610116 19 C 8.297544 10.464192 6.488059 1.157923 9.187690 20 C 5.691017 7.916375 2.466483 5.385899 6.925230 21 C 6.608435 8.853034 3.731773 4.830890 7.807096 22 C 7.329975 9.584218 4.877063 3.508247 8.427499 23 C 7.240661 9.462957 5.082482 2.596094 8.245727 24 C 6.413180 8.591686 4.250744 3.508572 7.413286 25 C 5.582430 7.775869 2.869326 4.832122 6.708391 26 C 3.968303 4.256369 4.434239 11.372198 4.565963 27 C 4.311120 4.309573 5.216731 11.585260 4.639785 28 C 5.375111 4.839162 6.565200 12.913988 5.453549 29 C 6.067552 5.298170 7.223697 13.977665 6.132603 30 C 5.829432 5.251066 6.683902 13.809448 6.076232 31 C 4.847100 4.747984 5.348173 12.569018 5.340834 32 H 2.099620 2.152030 6.400539 9.769035 1.080735 33 H 3.229964 2.150778 6.133710 12.302742 3.150000 34 H 3.214223 4.975281 1.978807 8.181424 4.336944 35 H 5.108545 6.101511 3.321214 10.943655 6.142896 36 H 6.973789 8.972799 3.350893 7.706278 8.279918 37 H 6.978763 9.172764 4.068946 5.637100 8.202091 38 H 8.164193 10.401732 5.836394 3.487564 9.234016 39 H 6.664778 8.737982 4.893306 3.488212 7.544040 40 H 5.159358 7.245653 2.520732 5.647924 6.255783 41 H 4.110607 4.391357 4.985258 10.809134 4.449003 42 H 7.004072 6.004895 8.298795 14.987969 6.940467 43 H 6.626208 5.929040 7.431463 14.701828 6.849607 44 H 3.264197 3.971169 4.035029 10.905835 4.128819 45 H 2.521366 4.196576 2.733499 9.136713 3.756067 46 H 5.583211 6.871282 2.968501 9.613237 6.584473 47 H 6.623726 7.853548 3.464653 10.531538 7.699702 48 H 6.029651 6.830779 4.169520 11.308993 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525584 0.000000 13 C 3.339605 1.550138 0.000000 14 C 4.755016 2.547397 1.559966 0.000000 15 C 5.827210 3.914053 2.551035 1.534591 0.000000 16 C 5.435034 2.956859 2.518808 1.506662 2.483359 17 C 7.216302 4.762603 4.810675 3.914174 4.677911 18 C 6.680773 4.355659 4.268652 3.669759 4.344344 19 C 10.414318 8.933176 8.936965 8.922584 9.255032 20 C 7.407958 5.334016 5.287193 4.936579 5.475551 21 C 8.397079 6.366941 6.524215 6.143361 6.765323 22 C 9.283929 7.446810 7.594082 7.342841 7.879679 23 C 9.285026 7.636587 7.628434 7.536996 7.918510 24 C 8.402337 6.804382 6.607868 6.600026 6.859565 25 C 7.417938 5.607258 5.350881 5.237112 5.548907 26 C 3.205113 2.506559 1.523983 2.531169 3.006515 27 C 3.592671 3.568737 2.536957 3.623767 3.675457 28 C 4.221053 4.698755 3.806972 4.768905 4.683876 29 C 4.521345 5.054383 4.348103 5.121334 5.137504 30 C 4.214364 4.367900 3.843128 4.414494 4.679950 31 C 3.558720 3.090519 2.553833 3.112251 3.643572 32 H 3.132447 4.460836 5.181548 6.618657 7.568239 33 H 1.081515 2.856902 3.537621 4.810541 5.839983 34 H 4.348330 2.645097 1.931028 2.509859 3.072176 35 H 4.877057 2.762446 2.165316 1.092984 2.159909 36 H 8.138843 5.719189 5.868639 4.950109 5.679074 37 H 8.632492 6.514150 6.807191 6.304167 7.042579 38 H 10.122833 8.306501 8.554177 8.274277 8.860763 39 H 8.657239 7.268891 6.957060 7.080300 7.202264 40 H 6.864591 5.126811 4.638971 4.612795 4.771758 41 H 3.905907 3.820643 2.739645 3.875087 3.819096 42 H 5.344986 6.099399 5.431038 6.173128 6.106596 43 H 4.867579 5.044416 4.688194 5.085132 5.397144 44 H 2.736167 1.091211 2.188950 2.810630 4.234435 45 H 3.312051 1.091443 2.178593 2.765428 4.188951 46 H 6.001218 4.198180 2.769846 2.164863 1.091992 47 H 6.785715 4.710427 3.502155 2.169656 1.092017 48 H 5.788071 4.239795 2.812085 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224406 1.367025 0.000000 19 C 7.737145 6.608808 5.702138 0.000000 20 C 3.595722 2.535415 1.474247 4.227976 0.000000 21 C 4.715931 3.024284 2.501933 3.721218 1.401043 22 C 5.973087 4.402294 3.774173 2.455047 2.421079 23 C 6.315448 5.195716 4.263978 1.438170 2.789806 24 C 5.539912 4.939350 3.765104 2.455015 2.421146 25 C 4.155702 3.758866 2.487234 3.722156 1.400442 26 C 3.861025 6.236348 5.758853 10.319736 6.777573 27 C 4.886776 7.252660 6.585550 10.596691 7.417950 28 C 6.136827 8.537859 7.935595 11.944000 8.799310 29 C 6.574816 8.974335 8.560678 12.968162 9.573895 30 C 5.854476 8.179300 7.946964 12.750423 9.092519 31 C 4.506564 6.813934 6.585653 11.490617 7.752117 32 H 6.802513 8.040190 7.144455 9.017773 7.252883 33 H 5.688176 7.593833 7.199246 11.311121 8.077955 34 H 2.489653 4.245341 3.229475 7.127363 3.830095 35 H 2.120816 4.259075 4.328702 9.803646 5.703611 36 H 3.488746 1.079877 2.209918 6.601503 2.936582 37 H 4.818104 2.734918 2.724660 4.588576 2.160809 38 H 6.861881 5.068450 4.649429 2.673530 3.405619 39 H 6.185299 5.879602 4.636446 2.673579 3.405806 40 H 3.776263 4.027373 2.685755 4.597608 2.150683 41 H 4.924989 7.180650 6.337446 9.864252 6.984474 42 H 7.639958 10.041079 9.638794 13.993264 10.647316 43 H 6.488258 8.719938 8.630994 13.624746 9.850618 44 H 3.343063 5.069839 4.941491 9.816792 6.063066 45 H 2.571591 3.923330 3.505729 8.052968 4.429382 46 H 2.756875 4.791203 4.174175 8.554052 5.068716 47 H 2.695096 4.494717 4.395893 9.427039 5.581302 48 H 3.437674 5.711737 5.399211 10.229438 6.521065 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407070 1.400014 0.000000 24 C 2.791578 2.429112 1.399058 0.000000 25 C 2.417251 2.791956 2.407354 1.386973 0.000000 26 C 8.038301 9.086717 9.048644 7.955525 6.740552 27 C 8.739258 9.657352 9.422896 8.216251 7.123846 28 C 10.121165 11.043245 10.791141 9.566161 8.494223 29 C 10.854875 11.876028 11.752664 10.585997 9.433929 30 C 10.305442 11.423972 11.461899 10.391384 9.153687 31 C 8.942467 10.082140 10.175720 9.154152 7.887165 32 H 8.052842 8.508253 8.217681 7.430107 6.913306 33 H 9.089800 10.064343 10.129016 9.234434 8.167898 34 H 5.155294 6.041803 5.873067 4.756870 3.574019 35 H 6.798173 8.069724 8.394613 7.545770 6.169702 36 H 2.924858 4.245389 5.261169 5.279947 4.283631 37 H 1.084667 2.135839 3.386944 3.876035 3.403804 38 H 2.149381 1.084014 2.156796 3.409590 3.875927 39 H 3.875692 3.409747 2.155837 1.084140 2.150518 40 H 3.397678 3.875726 3.392135 2.145336 1.083807 41 H 8.327033 9.130465 8.762334 7.500609 6.509455 42 H 11.934179 12.945737 12.796261 11.610226 10.478380 43 H 11.013358 12.183941 12.307578 11.286201 10.016490 44 H 7.009637 8.170389 8.489777 7.732891 6.498056 45 H 5.364693 6.456026 6.741559 6.029095 4.846599 46 H 6.425505 7.411189 7.280509 6.125436 4.894028 47 H 6.780654 7.934325 8.076038 7.110863 5.798601 48 H 7.825743 8.926603 8.916047 7.805482 6.523641 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403652 1.386390 0.000000 29 C 2.824478 2.432431 1.385475 0.000000 30 C 2.444367 2.791722 2.382242 1.391322 0.000000 31 C 1.394879 2.381548 2.718963 2.393293 1.384757 32 H 5.533721 5.463801 6.245552 7.015976 7.070921 33 H 3.044622 3.538556 3.906586 3.883843 3.429599 34 H 3.199762 3.616802 5.002699 5.884061 5.638997 35 H 2.742936 4.022164 4.969705 5.021673 4.065930 36 H 7.287402 8.326647 9.605399 10.008491 9.166982 37 H 8.326596 9.166341 10.530295 11.147908 10.474759 38 H 10.060639 10.676285 12.062407 12.863790 12.365121 39 H 8.192171 8.270676 9.572470 10.686740 10.632405 40 H 5.931084 6.198573 7.549428 8.541084 8.353925 41 H 2.150776 1.082290 2.146940 3.405936 3.873854 42 H 3.907472 3.405906 2.145269 1.083292 2.165912 43 H 3.410207 3.874693 3.380791 2.166453 1.083593 44 H 2.746381 3.990338 4.917407 4.969037 4.034869 45 H 3.457243 4.471193 5.688340 6.113747 5.417499 46 H 3.347501 3.694305 4.800453 5.516757 5.290108 47 H 4.007644 4.731054 5.656808 5.990284 5.435596 48 H 2.667870 3.178207 3.938813 4.281177 3.911135 31 32 33 34 35 31 C 0.000000 32 H 6.376772 0.000000 33 H 2.972133 4.165173 0.000000 34 H 4.434431 4.965684 4.924721 0.000000 35 H 2.796608 7.125238 4.720580 3.515378 0.000000 36 H 7.805715 8.861350 8.518338 5.286016 5.201890 37 H 9.093230 8.517855 9.254941 5.684321 6.805402 38 H 11.009686 9.276772 10.904661 7.065839 8.938822 39 H 9.467823 7.465464 9.520278 5.037405 8.088550 40 H 7.143682 6.519266 7.580937 2.783257 5.628339 41 H 3.371838 5.125039 4.127384 3.185704 4.516306 42 H 3.388287 7.774434 4.645855 6.937068 6.028441 43 H 2.134542 7.864225 3.942678 6.556791 4.534061 44 H 2.799575 5.165052 2.694553 3.631020 2.580164 45 H 4.099090 4.604309 3.798730 2.525938 3.094542 46 H 4.288562 7.319556 6.176977 2.624387 3.062927 47 H 4.442126 8.545724 6.759408 3.894357 2.514835 48 H 3.111805 7.776609 5.647066 3.725740 2.483808 36 37 38 39 40 36 H 0.000000 37 H 2.304736 0.000000 38 H 4.709158 2.464212 0.000000 39 H 6.294360 4.960115 4.302248 0.000000 40 H 4.753635 4.298166 4.959714 2.479219 0.000000 41 H 8.257424 8.866798 10.172382 7.450307 5.536653 42 H 11.070701 12.230993 13.937839 11.671969 9.566211 43 H 9.655725 11.096963 13.091867 11.581483 9.261041 44 H 5.955901 7.009101 8.972995 8.261297 6.070356 45 H 4.829091 5.474502 7.277483 6.600861 4.538139 46 H 5.804383 6.861113 8.438405 6.353590 4.009409 47 H 5.388465 6.968932 8.867618 7.527652 5.133142 48 H 6.710678 8.105498 9.918311 8.071021 5.680819 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956943 2.528889 0.000000 44 H 4.484647 5.966343 4.506573 0.000000 45 H 4.552397 7.169164 6.066641 1.778082 0.000000 46 H 3.522792 6.479781 6.126904 4.755447 4.377551 47 H 4.896040 6.910785 6.020249 4.915509 4.848515 48 H 3.518273 5.183742 4.622187 4.442338 4.752081 46 47 48 46 H 0.000000 47 H 1.776408 0.000000 48 H 1.776149 1.772823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359050 0.0722506 0.0650730 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97376 -25.28187 -25.26911 -19.64522 -14.85500 Alpha occ. eigenvalues -- -14.79087 -14.78607 -14.77491 -14.75673 -10.64737 Alpha occ. eigenvalues -- -10.64313 -10.63700 -10.63676 -10.61877 -10.60624 Alpha occ. eigenvalues -- -10.60234 -10.60210 -10.60180 -10.59666 -10.59525 Alpha occ. eigenvalues -- -10.58808 -10.58250 -10.58188 -10.58021 -10.57970 Alpha occ. eigenvalues -- -10.57345 -10.57275 -10.57087 -10.57008 -10.56822 Alpha occ. eigenvalues -- -10.54593 -8.32001 -6.23969 -6.23744 -6.23565 Alpha occ. eigenvalues -- -1.37805 -1.36872 -1.20331 -1.16305 -1.09728 Alpha occ. eigenvalues -- -1.02594 -1.01538 -0.98824 -0.98737 -0.95177 Alpha occ. eigenvalues -- -0.93025 -0.91158 -0.90157 -0.87712 -0.86626 Alpha occ. eigenvalues -- -0.85865 -0.83950 -0.82654 -0.76740 -0.74872 Alpha occ. eigenvalues -- -0.73267 -0.72484 -0.71496 -0.71252 -0.69363 Alpha occ. eigenvalues -- -0.68023 -0.67388 -0.64372 -0.64072 -0.62865 Alpha occ. eigenvalues -- -0.62082 -0.61805 -0.60272 -0.59682 -0.58129 Alpha occ. eigenvalues -- -0.57556 -0.56857 -0.56247 -0.55292 -0.54363 Alpha occ. eigenvalues -- -0.53651 -0.53315 -0.52966 -0.52290 -0.51645 Alpha occ. eigenvalues -- -0.50763 -0.50667 -0.50429 -0.49476 -0.49291 Alpha occ. eigenvalues -- -0.48578 -0.47841 -0.47397 -0.47047 -0.46429 Alpha occ. eigenvalues -- -0.45444 -0.45087 -0.44413 -0.43834 -0.43345 Alpha occ. eigenvalues -- -0.43006 -0.42460 -0.42194 -0.41276 -0.40912 Alpha occ. eigenvalues -- -0.40565 -0.40270 -0.37282 -0.35864 -0.35544 Alpha occ. eigenvalues -- -0.35405 -0.35053 -0.34459 -0.32773 -0.32272 Alpha occ. eigenvalues -- -0.31944 -0.29997 -0.28376 Alpha virt. eigenvalues -- -0.03499 -0.00015 0.00917 0.01721 0.03006 Alpha virt. eigenvalues -- 0.04788 0.05061 0.07442 0.07716 0.09798 Alpha virt. eigenvalues -- 0.11813 0.12669 0.13671 0.14277 0.14655 Alpha virt. eigenvalues -- 0.15579 0.16426 0.16937 0.17262 0.17927 Alpha virt. eigenvalues -- 0.18852 0.19133 0.19749 0.19926 0.20730 Alpha virt. eigenvalues -- 0.21003 0.21234 0.21890 0.22016 0.22379 Alpha virt. eigenvalues -- 0.22595 0.23293 0.23802 0.24379 0.25196 Alpha virt. eigenvalues -- 0.26194 0.26784 0.27155 0.27963 0.28510 Alpha virt. eigenvalues -- 0.28837 0.29877 0.30422 0.31051 0.32182 Alpha virt. eigenvalues -- 0.32664 0.33372 0.34116 0.34352 0.35821 Alpha virt. eigenvalues -- 0.36529 0.36742 0.38005 0.38821 0.40244 Alpha virt. eigenvalues -- 0.40775 0.42599 0.43228 0.43956 0.44673 Alpha virt. eigenvalues -- 0.47747 0.47835 0.48938 0.50305 0.51888 Alpha virt. eigenvalues -- 0.52950 0.53443 0.54018 0.54585 0.55428 Alpha virt. eigenvalues -- 0.55916 0.56825 0.57085 0.57184 0.57891 Alpha virt. eigenvalues -- 0.58383 0.58967 0.59231 0.60166 0.60723 Alpha virt. eigenvalues -- 0.60802 0.61640 0.61885 0.62305 0.62800 Alpha virt. eigenvalues -- 0.62807 0.63160 0.63370 0.63932 0.64260 Alpha virt. eigenvalues -- 0.64661 0.65002 0.65317 0.66236 0.66886 Alpha virt. eigenvalues -- 0.67815 0.68191 0.69475 0.69748 0.69923 Alpha virt. eigenvalues -- 0.70281 0.71063 0.71630 0.72481 0.73454 Alpha virt. eigenvalues -- 0.74389 0.74607 0.75027 0.75944 0.77193 Alpha virt. eigenvalues -- 0.77276 0.78072 0.78517 0.79790 0.81135 Alpha virt. eigenvalues -- 0.81324 0.81932 0.82579 0.82949 0.83276 Alpha virt. eigenvalues -- 0.83708 0.83973 0.84345 0.85097 0.85733 Alpha virt. eigenvalues -- 0.86451 0.86883 0.87067 0.87536 0.88477 Alpha virt. eigenvalues -- 0.88842 0.89060 0.89483 0.90015 0.90737 Alpha virt. eigenvalues -- 0.91276 0.91614 0.92156 0.92671 0.92884 Alpha virt. eigenvalues -- 0.93459 0.94048 0.94655 0.95259 0.95988 Alpha virt. eigenvalues -- 0.96793 0.97012 0.97940 0.98682 0.98980 Alpha virt. eigenvalues -- 0.99864 1.00535 1.00634 1.02243 1.03382 Alpha virt. eigenvalues -- 1.04312 1.04875 1.05750 1.06142 1.06572 Alpha virt. eigenvalues -- 1.07876 1.09675 1.10486 1.13234 1.14286 Alpha virt. eigenvalues -- 1.14392 1.14877 1.15633 1.16438 1.17201 Alpha virt. eigenvalues -- 1.17951 1.19418 1.20111 1.21482 1.21748 Alpha virt. eigenvalues -- 1.23194 1.24016 1.24959 1.25384 1.27029 Alpha virt. eigenvalues -- 1.28316 1.29044 1.29450 1.30830 1.31370 Alpha virt. eigenvalues -- 1.32247 1.32694 1.34638 1.35259 1.36503 Alpha virt. eigenvalues -- 1.37349 1.38260 1.38971 1.40144 1.40745 Alpha virt. eigenvalues -- 1.41685 1.41882 1.42579 1.43228 1.43488 Alpha virt. eigenvalues -- 1.43744 1.44156 1.44858 1.45119 1.46683 Alpha virt. eigenvalues -- 1.47144 1.47679 1.48869 1.49922 1.51143 Alpha virt. eigenvalues -- 1.51283 1.52521 1.54482 1.54861 1.55573 Alpha virt. eigenvalues -- 1.55815 1.56399 1.56772 1.58202 1.59185 Alpha virt. eigenvalues -- 1.59422 1.61561 1.63292 1.63923 1.66549 Alpha virt. eigenvalues -- 1.68075 1.70457 1.70670 1.71775 1.73590 Alpha virt. eigenvalues -- 1.74179 1.77191 1.79543 1.79652 1.79975 Alpha virt. eigenvalues -- 1.80596 1.81503 1.81946 1.83355 1.84172 Alpha virt. eigenvalues -- 1.84620 1.85178 1.86179 1.87287 1.87825 Alpha virt. eigenvalues -- 1.87888 1.89138 1.89470 1.90019 1.90452 Alpha virt. eigenvalues -- 1.91454 1.91789 1.92712 1.94328 1.94921 Alpha virt. eigenvalues -- 1.96243 1.96576 1.96988 1.97725 1.97802 Alpha virt. eigenvalues -- 1.98183 1.98630 1.99324 1.99874 2.00563 Alpha virt. eigenvalues -- 2.00939 2.00949 2.01777 2.02266 2.02913 Alpha virt. eigenvalues -- 2.04651 2.05246 2.05750 2.06970 2.08812 Alpha virt. eigenvalues -- 2.09368 2.09809 2.10591 2.11132 2.11738 Alpha virt. eigenvalues -- 2.13104 2.13799 2.14059 2.14965 2.15274 Alpha virt. eigenvalues -- 2.15791 2.17395 2.18657 2.19091 2.20427 Alpha virt. eigenvalues -- 2.20650 2.22103 2.24185 2.25718 2.26282 Alpha virt. eigenvalues -- 2.26515 2.27446 2.28367 2.29601 2.30299 Alpha virt. eigenvalues -- 2.30887 2.31361 2.31679 2.32389 2.33286 Alpha virt. eigenvalues -- 2.33430 2.35197 2.35466 2.36129 2.36645 Alpha virt. eigenvalues -- 2.37850 2.38452 2.38880 2.39638 2.40418 Alpha virt. eigenvalues -- 2.41883 2.42428 2.43006 2.43202 2.44169 Alpha virt. eigenvalues -- 2.44804 2.46214 2.46976 2.47248 2.48376 Alpha virt. eigenvalues -- 2.50005 2.51062 2.51632 2.51852 2.52730 Alpha virt. eigenvalues -- 2.53537 2.53930 2.54750 2.55480 2.56438 Alpha virt. eigenvalues -- 2.57804 2.58938 2.60095 2.60500 2.60667 Alpha virt. eigenvalues -- 2.61412 2.61867 2.64065 2.64679 2.65259 Alpha virt. eigenvalues -- 2.66167 2.66506 2.67052 2.67568 2.67753 Alpha virt. eigenvalues -- 2.68574 2.70189 2.70492 2.71797 2.72162 Alpha virt. eigenvalues -- 2.73872 2.74765 2.76327 2.77372 2.77548 Alpha virt. eigenvalues -- 2.78969 2.79354 2.81526 2.82972 2.84496 Alpha virt. eigenvalues -- 2.85127 2.85581 2.86068 2.87734 2.89129 Alpha virt. eigenvalues -- 2.90690 2.92123 2.92663 2.94252 2.95744 Alpha virt. eigenvalues -- 2.97283 2.98052 3.03064 3.04234 3.05227 Alpha virt. eigenvalues -- 3.06939 3.07552 3.08942 3.11397 3.14132 Alpha virt. eigenvalues -- 3.17214 3.17497 3.18661 3.19438 3.21330 Alpha virt. eigenvalues -- 3.22258 3.23873 3.26178 3.28707 3.31948 Alpha virt. eigenvalues -- 3.35224 3.36117 3.37403 3.38774 3.44767 Alpha virt. eigenvalues -- 3.45641 3.46845 3.47602 3.48948 3.50528 Alpha virt. eigenvalues -- 3.50638 3.57501 3.58422 3.78027 3.78820 Alpha virt. eigenvalues -- 3.82533 4.00202 4.04645 4.06677 4.07789 Alpha virt. eigenvalues -- 4.11023 4.12946 4.14130 4.16603 4.17158 Alpha virt. eigenvalues -- 4.19632 4.23678 4.26956 4.27829 4.32051 Alpha virt. eigenvalues -- 4.35011 4.40276 4.41715 4.43487 4.45061 Alpha virt. eigenvalues -- 4.46831 4.48164 4.53995 4.64465 4.65295 Alpha virt. eigenvalues -- 4.69890 4.76438 4.87597 4.91399 5.32346 Alpha virt. eigenvalues -- 5.79742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.259158 -0.000071 0.000000 -0.000339 -0.000011 -0.000002 2 F -0.000071 9.110130 0.000000 0.000018 -0.000095 -0.000001 3 F 0.000000 0.000000 9.107340 0.000000 -0.000000 -0.000000 4 O -0.000339 0.000018 0.000000 8.269052 -0.003686 0.003089 5 N -0.000011 -0.000095 -0.000000 -0.003686 6.766950 0.288528 6 N -0.000002 -0.000001 -0.000000 0.003089 0.288528 6.790620 7 N -0.000000 -0.000000 0.000000 -0.000049 -0.084748 -0.072878 8 N -0.086790 -0.000000 0.000000 -0.017570 0.000011 -0.000035 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000370 -0.126038 0.483617 11 C 0.000000 -0.000005 -0.000001 0.000656 0.382239 -0.111414 12 C 0.001533 -0.006461 0.000000 -0.061532 0.240636 -0.051735 13 C 0.001278 0.003097 -0.000031 0.233296 -0.056718 -0.002455 14 C -0.056515 -0.008242 0.000000 -0.050106 0.004060 -0.000002 15 C 0.000363 -0.000062 -0.000000 -0.005630 -0.000101 0.000000 16 C 0.336234 0.000274 -0.000000 -0.008213 0.000089 -0.000032 17 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C -0.009630 -0.000160 -0.000155 -0.010585 -0.000000 -0.000000 19 C -0.000191 -0.004651 -0.004730 -0.000181 -0.000000 0.000000 20 C -0.035650 0.002596 0.002657 -0.037767 -0.000000 -0.000000 21 C 0.374041 -0.025365 0.000497 0.004251 -0.000000 -0.000000 22 C -0.028552 0.379471 0.003616 0.000518 0.000000 -0.000000 23 C 0.003297 -0.039608 -0.040139 0.003444 -0.000000 -0.000000 24 C 0.000549 0.003571 0.380245 -0.032075 0.000000 0.000000 25 C 0.004197 0.000542 -0.025859 0.378680 -0.000000 0.000000 26 C -0.000000 0.000000 0.000000 -0.000001 -0.029239 -0.000029 27 C -0.000000 -0.000000 0.000000 0.000000 0.369560 0.005481 28 C -0.000000 -0.000000 0.000000 0.000000 -0.031116 -0.029122 29 C 0.000000 0.000000 0.000000 -0.000000 0.005488 0.372088 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000187 -0.028654 31 C 0.000000 -0.000000 0.000000 -0.000000 0.004320 0.003239 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000000 34 H -0.000000 0.000000 -0.000001 0.001153 -0.000221 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000021 0.000000 36 H 0.001480 -0.000000 0.000000 -0.000005 0.000000 -0.000000 37 H 0.530166 -0.003942 0.000015 -0.000125 0.000000 -0.000000 38 H -0.003942 0.512359 -0.000121 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000121 0.513295 -0.003936 0.000000 -0.000000 40 H -0.000125 0.000014 -0.003936 0.523329 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.505152 -0.000110 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000110 0.510597 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.004448 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000023 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000014 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000063 0.000041 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000156 -0.001016 0.000142 0.002550 -0.000231 2 F -0.000233 0.012479 0.000141 -0.000005 -0.000001 0.000037 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003239 -0.002238 0.010693 0.000186 0.000006 5 N -0.000000 -0.033391 -0.034298 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002843 0.004440 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000121 -0.000212 0.000000 0.000000 -0.000000 8 N 0.000000 0.000202 0.002578 0.004337 -0.000275 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000218 0.000049 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000409 0.003896 -0.000000 -0.000000 0.000001 12 C 0.000006 0.375898 0.383293 0.000422 -0.000071 0.000054 13 C -0.000123 -0.032386 -0.034546 -0.007014 0.004677 -0.008907 14 C 0.000001 0.001115 -0.009220 -0.035902 -0.031004 -0.030979 15 C 0.000001 -0.000091 0.000018 0.390602 0.388921 0.386845 16 C -0.000000 0.000375 0.004652 -0.008611 -0.003310 0.005812 17 C 0.000000 -0.000000 -0.000085 -0.000005 -0.000098 0.000001 18 C -0.000000 -0.000012 0.000726 0.000054 -0.000035 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000038 -0.000007 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000007 0.000000 0.000000 26 C 0.005596 -0.009169 0.005798 -0.001875 0.000065 0.007762 27 C 0.000233 -0.000184 -0.000080 0.000459 0.000015 0.000079 28 C 0.002611 0.000010 0.000000 0.000001 0.000001 -0.000092 29 C -0.026799 -0.000013 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.367501 0.000296 -0.000001 0.000004 -0.000000 -0.000065 31 C -0.027043 0.000617 0.000069 0.000053 0.000056 0.001245 32 H 0.000000 0.000004 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000701 -0.000071 -0.000000 0.000000 0.000000 34 H -0.000000 0.000055 0.002777 0.000179 -0.000051 -0.000035 35 H 0.000005 0.000819 0.000107 0.004634 -0.003312 -0.003216 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000063 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000014 0.000041 0.000002 -0.000002 42 H -0.004448 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508191 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.518637 -0.018280 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018280 0.519319 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.550957 -0.026163 -0.025171 47 H -0.000000 -0.000001 -0.000002 -0.026163 0.550671 -0.025007 48 H -0.000001 -0.000006 -0.000002 -0.025171 -0.025007 0.550614 Mulliken charges: 1 1 S 0.328560 2 F -0.302283 3 F -0.310448 4 O -0.615309 5 N -0.297655 6 N -0.292716 7 N -0.530622 8 N -0.533269 9 N -0.518819 10 C 0.190699 11 C 0.277439 12 C -0.090670 13 C 0.262297 14 C -0.153258 15 C -0.341126 16 C 0.063667 17 C -0.384781 18 C 0.252213 19 C 0.261972 20 C 0.068890 21 C -0.152676 22 C -0.110781 23 C 0.040070 24 C -0.107120 25 C -0.143819 26 C -0.037770 27 C -0.175344 28 C 0.344859 29 C -0.176371 30 C -0.170570 31 C 0.307822 32 H 0.163413 33 H 0.184683 34 H 0.363025 35 H 0.157455 36 H 0.207861 37 H 0.159674 38 H 0.174749 39 H 0.174079 40 H 0.164481 41 H 0.176455 42 H 0.172159 43 H 0.174489 44 H 0.176626 45 H 0.172274 46 H 0.142144 47 H 0.142187 48 H 0.141166 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328560 2 F -0.302283 3 F -0.310448 4 O -0.252284 5 N -0.297655 6 N -0.292716 7 N -0.530622 8 N -0.533269 9 N -0.518819 10 C 0.354111 11 C 0.462122 12 C 0.258230 13 C 0.262297 14 C 0.004197 15 C 0.084370 16 C 0.063667 17 C -0.176920 18 C 0.252213 19 C 0.261972 20 C 0.068890 21 C 0.006998 22 C 0.063968 23 C 0.040070 24 C 0.066959 25 C 0.020662 26 C -0.037770 27 C 0.001111 28 C 0.344859 29 C -0.004211 30 C 0.003919 31 C 0.307822 Electronic spatial extent (au): = 99945.3314 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1851 Y= 0.6715 Z= -2.8055 Tot= 11.5511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3835 YY= -193.7328 ZZ= -227.1815 XY= -92.6412 XZ= -83.3873 YZ= -4.8854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0491 YY= 12.6998 ZZ= -20.7489 XY= -92.6412 XZ= -83.3873 YZ= -4.8854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.5044 YYY= -5046.3182 ZZZ= -3828.2666 XYY= -966.0193 XXY= -1658.8478 XXZ= -1187.2183 XZZ= -933.2397 YZZ= -1525.5895 YYZ= -1179.2639 XYZ= -524.8209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3985.7572 YYYY= -92576.5210 ZZZZ= -57951.7899 XXXY= -2102.2873 XXXZ= -2646.5845 YYYX= -11328.8622 YYYZ= -26734.1411 ZZZX= -11681.1901 ZZZY= -23454.7011 XXYY= -15948.4354 XXZZ= -10616.3334 YYZZ= -21366.6625 XXYZ= -8281.8048 YYXZ= -4667.8532 ZZXY= -5083.7879 N-N= 3.126894036121D+03 E-N=-1.045384561142D+04 KE= 1.782428532321D+03 Everything starts as somebody's daydream. -- Larry Niven Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jan 10 04:18:17 2024. Job cpu time: 2 days 5 hours 17 minutes 18.0 seconds. Elapsed time: 0 days 13 hours 21 minutes 6.2 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 29 Scr= 1